vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.04.29 14:33:07 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_001_0.02_D2_accurate_750_real space_321_e5 PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.98, 27.97] = [ 54.76,219.04] Ry Optimized for a Real-space Cutoff 1.13 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.984 28.265 0.13E-03 0.93E-04 0.97E-07 0 10 13.984 10.429 0.10E-03 0.77E-04 0.74E-07 1 9 13.984 13.073 0.56E-04 0.27E-03 0.20E-06 1 9 13.984 9.625 0.54E-04 0.22E-03 0.17E-06 2 9 13.984 4.652 0.15E-03 0.35E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.89, 27.98] = [ 54.02,219.19] Ry Optimized for a Real-space Cutoff 1.13 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.889 187.594 0.36E-04 0.13E-03 0.11E-06 0 10 13.889 164.243 0.36E-04 0.13E-03 0.11E-06 1 9 13.889 67.533 0.22E-03 0.14E-04 0.15E-06 1 9 13.889 50.729 0.21E-03 0.13E-04 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.86, 27.97] = [ 53.82,219.13] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.863 20.381 0.18E-03 0.38E-03 0.57E-07 0 8 13.863 15.268 0.19E-03 0.41E-03 0.60E-07 1 8 13.863 5.964 0.12E-03 0.38E-03 0.12E-06 1 8 13.863 5.382 0.93E-04 0.32E-03 0.10E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 14.02, 28.05] = [ 55.07,220.28] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 14.024 19.460 0.20E-03 0.14E-03 0.17E-06 0 8 14.024 12.209 0.19E-03 0.14E-03 0.16E-06 1 8 14.024 4.655 0.95E-04 0.20E-03 0.19E-06 PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_001_0.02_D2_accurate_750_real space_3 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.588- 25 2.05 26 2.05 31 2.07 32 2.07 33 2.07 34 2.07 2 0.500 0.500 0.588- 27 2.05 28 2.05 29 2.07 30 2.07 35 2.07 36 2.07 3 0.939 0.900 0.818- 47 2.06 48 2.06 43 2.06 44 2.06 37 2.12 38 2.12 4 0.439 0.400 0.818- 45 2.06 46 2.06 41 2.06 42 2.06 39 2.12 40 2.12 5 0.447 0.821 0.702- 13 1.48 21 1.49 11 1.50 17 1.50 6 0.553 0.179 0.475- 14 1.48 22 1.49 12 1.50 18 1.50 7 0.947 0.321 0.702- 15 1.48 23 1.49 9 1.50 19 1.50 8 0.053 0.679 0.475- 16 1.48 24 1.49 10 1.50 20 1.50 9 0.094 0.219 0.713- 7 1.50 10 0.906 0.781 0.463- 8 1.50 11 0.594 0.719 0.713- 5 1.50 12 0.406 0.281 0.463- 6 1.50 13 0.441 0.924 0.743- 5 1.48 14 0.559 0.076 0.434- 6 1.48 15 0.941 0.424 0.743- 7 1.48 16 0.059 0.576 0.434- 8 1.48 17 0.491 0.886 0.651- 5 1.50 18 0.509 0.114 0.526- 6 1.50 19 0.991 0.386 0.651- 7 1.50 20 0.009 0.614 0.526- 8 1.50 21 0.263 0.752 0.697- 5 1.49 22 0.737 0.248 0.480- 6 1.49 23 0.763 0.252 0.697- 7 1.49 24 0.237 0.748 0.480- 8 1.49 25 0.220 0.071 0.630- 49 0.98 53 0.99 1 2.05 26 0.780 0.929 0.546- 50 0.98 54 0.99 1 2.05 27 0.720 0.571 0.630- 51 0.98 55 0.99 2 2.05 28 0.280 0.429 0.546- 52 0.98 56 0.99 2 2.05 29 0.330 0.505 0.652- 61 0.98 57 0.99 2 2.07 30 0.670 0.495 0.524- 62 0.98 58 0.99 2 2.07 31 0.830 0.005 0.652- 63 0.98 59 0.99 1 2.07 32 0.170 0.995 0.524- 64 0.98 60 0.99 1 2.07 33 0.056 0.801 0.607- 69 0.98 65 0.98 1 2.07 34 0.944 0.199 0.569- 70 0.98 66 0.98 1 2.07 35 0.556 0.301 0.607- 71 0.98 67 0.98 2 2.07 36 0.444 0.699 0.569- 72 0.98 68 0.98 2 2.07 37 0.147 0.032 0.790- 73 0.99 77 1.00 3 2.12 38 0.147 0.768 0.847- 74 0.99 78 1.00 3 2.12 39 0.647 0.532 0.790- 75 0.99 79 1.00 4 2.12 40 0.647 0.268 0.847- 76 0.99 80 1.00 4 2.12 41 0.246 0.534 0.789- 85 0.99 81 0.99 4 2.06 42 0.246 0.266 0.847- 86 0.99 82 0.99 4 2.06 43 0.746 0.034 0.789- 87 0.99 83 0.99 3 2.06 44 0.746 0.766 0.847- 88 0.99 84 0.99 3 2.06 45 0.441 0.516 0.884- 89 0.98 95 0.99 4 2.06 46 0.441 0.284 0.753- 90 0.98 96 0.99 4 2.06 47 0.941 0.016 0.884- 91 0.98 93 0.99 3 2.06 48 0.941 0.784 0.753- 92 0.98 94 0.99 3 2.06 49 0.188 0.124 0.661- 25 0.98 50 0.812 0.876 0.515- 26 0.98 51 0.688 0.624 0.661- 27 0.98 52 0.312 0.376 0.515- 28 0.98 53 0.324 0.010 0.639- 25 0.99 54 0.676 0.990 0.538- 26 0.99 55 0.824 0.510 0.639- 27 0.99 56 0.176 0.490 0.538- 28 0.99 57 0.210 0.456 0.649- 29 0.99 58 0.790 0.544 0.527- 30 0.99 59 0.710 0.956 0.649- 31 0.99 60 0.290 0.044 0.527- 32 0.99 61 0.303 0.588 0.672- 29 0.98 62 0.697 0.412 0.505- 30 0.98 63 0.803 0.088 0.672- 31 0.98 64 0.197 0.912 0.505- 32 0.98 65 0.137 0.774 0.636- 33 0.98 66 0.863 0.226 0.541- 34 0.98 67 0.637 0.274 0.636- 35 0.98 68 0.363 0.726 0.541- 36 0.98 69 0.037 0.724 0.584- 33 0.98 70 0.963 0.276 0.593- 34 0.98 71 0.537 0.224 0.584- 35 0.98 72 0.463 0.776 0.593- 36 0.98 73 0.098 0.093 0.763- 37 0.99 74 0.098 0.707 0.874- 38 0.99 75 0.598 0.593 0.763- 39 0.99 76 0.598 0.207 0.874- 40 0.99 77 0.258 0.989 0.774- 37 1.00 78 0.258 0.811 0.863- 38 1.00 79 0.758 0.489 0.774- 39 1.00 80 0.758 0.311 0.863- 40 1.00 81 0.135 0.500 0.771- 41 0.99 82 0.135 0.300 0.865- 42 0.99 83 0.635 0.000 0.771- 43 0.99 84 0.635 0.800 0.865- 44 0.99 85 0.214 0.620 0.806- 41 0.99 86 0.214 0.180 0.831- 42 0.99 87 0.714 0.120 0.806- 43 0.99 88 0.714 0.680 0.831- 44 0.99 89 0.328 0.528 0.904- 45 0.98 90 0.328 0.272 0.732- 46 0.98 91 0.828 0.028 0.904- 47 0.98 92 0.828 0.772 0.732- 48 0.98 93 0.051 0.022 0.906- 47 0.99 94 0.051 0.778 0.730- 48 0.99 95 0.551 0.522 0.906- 45 0.99 96 0.551 0.278 0.730- 46 0.99 LATTYP: Found a simple orthorhombic cell. ALAT = 7.2104700000 B/A-ratio = 1.3730852496 C/A-ratio = 3.6058675787 Lattice vectors: A1 = ( 7.2104700000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.9005900000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 26.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 7.2104700000 B/A-ratio = 1.3730852496 C/A-ratio = 3.6058675787 Lattice vectors: A1 = ( 3.6052350000, -4.9502950000, 0.0000000000) A2 = ( 3.6052350000, 4.9502950000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 26.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 7.2104700000 B/A-ratio = 1.3730852496 C/A-ratio = 3.6058675787 Lattice vectors: A1 = ( 3.6052350000, -4.9502950000, 0.0000000000) A2 = ( 3.6052350000, 4.9502950000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 26.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 928.0428 direct lattice vectors reciprocal lattice vectors 3.605235000 -4.950295000 0.000000000 0.138687215 -0.101004082 0.000000000 3.605235000 4.950295000 0.000000000 0.138687215 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 6.123980731 6.123980731 26.000000000 0.171569135 0.171569135 0.038461538 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.588269230 0.038743170 0.838743170 0.818250000 0.625671640 0.267407820 0.701584050 0.374328360 0.732592180 0.474954410 0.875366150 0.313261510 0.713078390 0.124633850 0.686738490 0.463460080 0.517103560 0.364910840 0.742744200 0.482896440 0.635089160 0.433794260 0.604402020 0.376671520 0.650795170 0.395597980 0.623328480 0.525743300 0.510842480 0.014889840 0.697036040 0.489157520 0.985110160 0.479502420 0.148808640 0.291791180 0.630363890 0.851191360 0.708208820 0.546174570 0.824251210 0.834762050 0.652232930 0.175748790 0.165237950 0.524305530 0.254902380 0.856246460 0.607377900 0.745097620 0.143753540 0.569160560 0.115170080 0.178442440 0.789826700 0.378442440 0.915170080 0.846673300 0.712167000 0.779668540 0.789385770 0.979668540 0.512167000 0.847114230 0.925428290 0.957316810 0.883811480 0.157316810 0.725428290 0.752688520 0.064636200 0.312329520 0.661343230 0.935363800 0.687670480 0.515195230 0.313967390 0.333615210 0.638899280 0.686032610 0.666384790 0.537639180 0.753848740 0.666698500 0.649104630 0.246151260 0.333301500 0.527433830 0.715277960 0.890822400 0.671987230 0.284722040 0.109177600 0.504551230 0.363244340 0.911163260 0.635887770 0.636755660 0.088836740 0.540650690 0.312793870 0.760982150 0.584022810 0.687206130 0.239017850 0.592515650 0.004882160 0.191037820 0.762796980 0.391037820 0.804882160 0.873703020 0.268814130 0.246976250 0.773685920 0.446976250 0.068814130 0.862814080 0.634422070 0.635238290 0.771118140 0.835238290 0.434422070 0.865381860 0.593518690 0.833525390 0.805992560 0.033525390 0.393518690 0.830507440 0.800164360 0.856417380 0.904463030 0.056417380 0.600164360 0.732036970 0.029656300 0.073334140 0.906215730 0.273334140 0.829656300 0.730284270 ion indices of the primitive-cell ions primitive index ion index 1 1 2 3 3 7 4 8 5 9 6 10 7 15 8 16 9 19 10 20 11 23 12 24 13 25 14 26 15 31 16 32 17 33 18 34 19 37 20 38 21 43 22 44 23 47 24 48 25 49 26 50 27 53 28 54 29 59 30 60 31 63 32 64 33 65 34 66 35 69 36 70 37 73 38 74 39 77 40 78 41 83 42 82 43 87 44 86 45 91 46 92 47 93 48 94 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.046229072 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.050502041 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000 Length of vectors 0.046229072 0.050502041 0.038461538 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.046229 0.000000 0.000000 2.000000 0.000000 0.050502 0.000000 1.000000 0.046229 0.050502 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 4608 max aug-charges IRDMAX= 31835 dimension x,y,z NGX = 64 NGY = 90 NGZ = 240 dimension x,y,z NGXF= 128 NGYF= 180 NGZF= 480 support grid NGXF= 128 NGYF= 180 NGZF= 480 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 14.76, 15.11, 15.35 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.51, 30.22, 30.69 a.u. SYSTEM = M6_001_0.02_D2_accurate_750_real space_3 POSCAR = M6_001_0.02_D2_accurate_750_real space_3 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 750.0 eV 55.12 Ry 7.42 a.u. 16.10 22.11 58.06*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.119E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.33 130.47 Fermi-wavevector in a.u.,A,eV,Ry = 0.911155 1.721833 11.295598 0.830203 Thomas-Fermi vector in A = 2.035401 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.04622907 0.00000000 0.00000000 0.333 0.00000000 0.05050204 0.00000000 0.167 0.04622907 0.05050204 0.00000000 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.50000000 0.00000000 0.167 0.33333333 0.50000000 0.00000000 0.333 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.58826923 0.50000000 0.50000000 0.58826923 0.93874317 0.90000000 0.81825000 0.43874317 0.40000000 0.81825000 0.44653973 0.82086809 0.70158405 0.55346027 0.17913191 0.47495441 0.94653973 0.32086809 0.70158405 0.05346027 0.67913191 0.47495441 0.09431383 0.21894768 0.71307839 0.90568617 0.78105232 0.46346008 0.59431383 0.71894768 0.71307839 0.40568617 0.28105232 0.46346008 0.44100720 0.92390364 0.74274420 0.55899280 0.07609636 0.43379426 0.94100720 0.42390364 0.74274420 0.05899280 0.57609636 0.43379426 0.49053677 0.88613475 0.65079517 0.50946323 0.11386525 0.52574330 0.99053677 0.38613475 0.65079517 0.00946323 0.61386525 0.52574330 0.26286616 0.75202368 0.69703604 0.73713384 0.24797632 0.47950242 0.76286616 0.25202368 0.69703604 0.23713384 0.74797632 0.47950242 0.22029991 0.07149127 0.63036389 0.77970009 0.92850873 0.54617457 0.72029991 0.57149127 0.63036389 0.27970009 0.42850873 0.54617457 0.32950663 0.50525542 0.65223293 0.67049337 0.49474458 0.52430553 0.82950663 0.00525542 0.65223293 0.17049337 0.99474458 0.52430553 0.05557442 0.80067204 0.60737790 0.94442558 0.19932796 0.56916056 0.55557442 0.30067204 0.60737790 0.44442558 0.69932796 0.56916056 0.14680626 0.03163618 0.78982670 0.14680626 0.76836382 0.84667330 0.64680626 0.53163618 0.78982670 0.64680626 0.26836382 0.84667330 0.24591777 0.53375077 0.78938577 0.24591777 0.26624923 0.84711423 0.74591777 0.03375077 0.78938577 0.74591777 0.76624923 0.84711423 0.44137255 0.51594426 0.88381148 0.44137255 0.28405574 0.75268852 0.94137255 0.01594426 0.88381148 0.94137255 0.78405574 0.75268852 0.18848286 0.12384666 0.66134323 0.81151714 0.87615334 0.51519523 0.68848286 0.62384666 0.66134323 0.31151714 0.37615334 0.51519523 0.32379130 0.00982391 0.63889928 0.67620870 0.99017609 0.53763918 0.82379130 0.50982391 0.63889928 0.17620870 0.49017609 0.53763918 0.21027362 0.45642488 0.64910463 0.78972638 0.54357512 0.52743383 0.71027362 0.95642488 0.64910463 0.28972638 0.04357512 0.52743383 0.30305018 0.58777222 0.67198723 0.69694982 0.41222778 0.50455123 0.80305018 0.08777222 0.67198723 0.19694982 0.91222778 0.50455123 0.13720380 0.77395946 0.63588777 0.86279620 0.22604054 0.54065069 0.63720380 0.27395946 0.63588777 0.36279620 0.72604054 0.54065069 0.03688801 0.72409414 0.58402281 0.96311199 0.27590586 0.59251565 0.53688801 0.22409414 0.58402281 0.46311199 0.77590586 0.59251565 0.09795999 0.09307783 0.76279698 0.09795999 0.70692217 0.87370302 0.59795999 0.59307783 0.76279698 0.59795999 0.20692217 0.87370302 0.25789519 0.98908106 0.77368592 0.25789519 0.81091894 0.86281408 0.75789519 0.48908106 0.77368592 0.75789519 0.31091894 0.86281408 0.13483018 0.50040811 0.77111814 0.13483018 0.29959189 0.86538186 0.63483018 0.00040811 0.77111814 0.63483018 0.79959189 0.86538186 0.21352204 0.62000335 0.80599256 0.21352204 0.17999665 0.83050744 0.71352204 0.12000335 0.80599256 0.71352204 0.67999665 0.83050744 0.32829087 0.52812651 0.90446303 0.32829087 0.27187349 0.73203697 0.82829087 0.02812651 0.90446303 0.82829087 0.77187349 0.73203697 0.05149522 0.02183892 0.90621573 0.05149522 0.77816108 0.73028427 0.55149522 0.52183892 0.90621573 0.55149522 0.27816108 0.73028427 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 15.29499998 3.60523500 4.95029500 15.29499998 6.76877946 8.91053100 21.27450000 3.16354446 3.96023600 21.27450000 3.21976133 8.12707840 18.24118530 3.99070867 1.77351160 12.34881466 6.82499633 3.17678340 18.24118530 0.38547367 6.72380660 12.34881466 0.68004704 2.16771121 18.54003814 6.53042296 7.73287879 12.04996208 4.28528204 7.11800621 18.54003814 2.92518796 2.78258379 12.04996208 3.17986919 9.14719114 19.31134920 4.03060081 0.75339886 11.27865076 6.78510419 4.19689614 19.31134920 0.42536581 5.70369386 11.27865076 3.53700066 8.77325684 16.92067442 3.67346934 1.12733316 13.66932580 7.14223566 3.82296184 16.92067442 0.06823434 6.07762816 13.66932580 1.89538856 7.44547813 18.12293704 5.31508144 2.45511187 12.46706292 5.50062356 2.49518313 18.12293704 1.70984644 7.40540687 12.46706292 1.58846589 0.70780575 16.38946114 5.62200411 9.19278425 14.20053882 5.19370089 5.65810075 16.38946114 2.01676911 4.24248925 14.20053882 2.37589767 5.00232676 16.95805618 4.83457233 4.89826324 13.63194378 5.98113267 0.05203176 16.95805618 1.22933733 9.84855824 13.63194378 0.40071769 7.92712559 15.79182540 6.80975231 1.97346441 14.79817456 4.00595269 2.97683059 15.79182540 3.20451731 6.92375941 14.79817456 1.05854213 0.31321685 20.53549420 1.05854213 7.60725515 22.01350580 4.66377713 5.26351185 20.53549420 4.66377713 2.65696015 22.01350580 1.77318270 5.28444754 20.52403002 1.77318270 2.63602446 22.02496998 5.37841770 0.33415254 20.52403002 5.37841770 7.58631946 22.02496998 3.18250353 5.10815258 22.97909848 3.18250353 2.81231942 19.56990152 6.78773853 0.15785758 22.97909848 6.78773853 7.76261442 19.56990152 1.35905001 1.22615500 17.19492398 5.85141999 8.67443500 13.39507598 4.96428501 6.17645000 17.19492398 2.24618499 3.72414000 13.39507598 2.33468745 0.09726251 16.61138128 4.87578255 9.80332749 13.97861868 5.93992245 5.04755751 16.61138128 1.27054755 4.85303249 13.97861868 1.51617163 4.51887560 16.87672038 5.69429837 5.38171440 13.71327958 5.12140663 9.46917060 16.87672038 2.08906337 0.43141940 13.71327958 2.18513423 5.81929176 17.47166798 5.02533577 4.08129824 13.11833198 5.79036923 0.86899676 17.47166798 1.42010077 9.03159324 13.11833198 0.98930388 7.66265529 16.53308202 6.22116612 2.23793471 14.05691794 4.59453888 2.71236029 16.53308202 2.61593112 7.18822971 14.05691794 0.26597989 7.16895920 15.18459306 6.94449011 2.73163080 15.40540690 3.87121489 2.21866420 15.18459306 3.33925511 7.68192580 15.40540690 0.70633757 0.92152543 19.83272148 0.70633757 6.99894657 22.71627852 4.31157257 5.87182043 19.83272148 4.31157257 2.04865157 22.71627852 1.85954553 9.79248605 20.11583392 1.85954553 8.02857595 22.43316608 5.46478053 4.84219105 20.11583392 5.46478053 3.07828095 22.43316608 0.97218897 4.95433553 20.04907164 0.97218897 2.96613647 22.49992836 4.57742397 0.00404053 20.04907164 4.57742397 7.91643147 22.49992836 1.53959426 6.13839897 20.95580656 1.53959426 1.78207303 21.59319344 5.14482926 1.18810397 20.95580656 5.14482926 6.73236803 21.59319344 2.36713147 5.22876404 23.51603878 2.36713147 2.69170796 19.03296122 5.97236647 0.27846904 23.51603878 5.97236647 7.64200296 19.03296122 0.37130474 0.21621819 23.56160898 0.37130474 7.70425381 18.98739102 3.97653974 5.16651319 23.56160898 3.97653974 2.75395881 18.98739102 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86509 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 86568 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 86556 k-point 4 : 0.3333 0.5000 0.0000 plane waves: 86650 maximum and minimum number of plane-waves per node : 86650 86509 maximum number of plane-waves: 86650 maximum index in each direction: IXMAX= 16 IYMAX= 22 IZMAX= 58 IXMIN= -16 IYMIN= -22 IZMIN= -58 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them NGY is ok and might be reduce to 90 NGZ is ok and might be reduce to 240 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 192201. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 24734. kBytes fftplans : 17210. kBytes grid : 80357. kBytes one-center: 778. kBytes wavefun : 39122. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 45 NGZ =117 (NGX =128 NGY =180 NGZ =480) gives a total of 173745 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 4430 Maximum index for augmentation-charges 1212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.144 Maximum number of real-space cells 4x 3x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3156411E+04 (-0.1659623E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01922570 eigenvalues EBANDS = -1089.34872439 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3156.41104841 eV energy without entropy = 3156.43027412 energy(sigma->0) = 3156.42066126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3237291E+04 (-0.3096168E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4326.65898323 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.87998473 eV energy without entropy = -80.87998473 energy(sigma->0) = -80.87998473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4686142E+03 (-0.4662986E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4795.27321866 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -549.49422016 eV energy without entropy = -549.49422016 energy(sigma->0) = -549.49422016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9639255E+01 (-0.9600872E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4804.91247362 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.13347511 eV energy without entropy = -559.13347511 energy(sigma->0) = -559.13347511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2159496E+00 (-0.2155402E+00) number of electron 319.9999994 magnetization augmentation part 29.7496548 magnetization Broyden mixing: rms(total) = 0.91804E+01 rms(broyden)= 0.91804E+01 rms(prec ) = 0.93186E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4805.12842323 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.34942473 eV energy without entropy = -559.34942473 energy(sigma->0) = -559.34942473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6109824E+02 (-0.2089613E+02) number of electron 319.9999995 magnetization augmentation part 24.6975433 magnetization Broyden mixing: rms(total) = 0.43599E+01 rms(broyden)= 0.43598E+01 rms(prec ) = 0.43995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 1.4804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88135.79811806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1136.81070141 PAW double counting = 22412.00003754 -22276.83784486 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4059.41918855 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.25118796 eV energy without entropy = -498.25118796 energy(sigma->0) = -498.25118796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1319414E+01 (-0.1980370E+01) number of electron 319.9999995 magnetization augmentation part 23.1763522 magnetization Broyden mixing: rms(total) = 0.25125E+01 rms(broyden)= 0.25125E+01 rms(prec ) = 0.28855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 0.8797 1.6977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88336.56955036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1146.13830532 PAW double counting = 30539.96105524 -30403.47609414 entropy T*S EENTRO = -0.05486356 eigenvalues EBANDS = -3870.56267898 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.57060192 eV energy without entropy = -499.51573836 energy(sigma->0) = -499.54317014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3950527E+01 (-0.6969269E+01) number of electron 319.9999995 magnetization augmentation part 24.7552517 magnetization Broyden mixing: rms(total) = 0.15266E+01 rms(broyden)= 0.15265E+01 rms(prec ) = 0.16539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 2.2302 1.0319 0.3986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88230.08234598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1142.53447284 PAW double counting = 32105.62434202 -31967.64009751 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3978.95072453 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.52112859 eV energy without entropy = -503.52112859 energy(sigma->0) = -503.52112859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2186027E+01 (-0.4831850E+00) number of electron 319.9999995 magnetization augmentation part 24.6962023 magnetization Broyden mixing: rms(total) = 0.82429E+00 rms(broyden)= 0.82429E+00 rms(prec ) = 0.10097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 2.2967 1.0859 0.7706 0.5770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88270.20350969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1145.28591035 PAW double counting = 34969.35409120 -34831.43682123 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3939.32799646 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.33510126 eV energy without entropy = -501.33510126 energy(sigma->0) = -501.33510126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3328799E+01 (-0.2323943E+00) number of electron 319.9999995 magnetization augmentation part 24.5658393 magnetization Broyden mixing: rms(total) = 0.47980E+00 rms(broyden)= 0.47980E+00 rms(prec ) = 0.68967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 2.3693 1.0931 0.8250 0.8250 0.4663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88316.64209987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.03970710 PAW double counting = 35200.19433012 -35062.65505300 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3890.93641071 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.00630179 eV energy without entropy = -498.00630179 energy(sigma->0) = -498.00630179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1028001E+01 (-0.7445866E-01) number of electron 319.9999995 magnetization augmentation part 24.5701012 magnetization Broyden mixing: rms(total) = 0.40408E+00 rms(broyden)= 0.40407E+00 rms(prec ) = 0.61586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0981 2.2326 1.0965 0.5176 0.7678 0.9870 0.9870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88334.08295490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.45579600 PAW double counting = 35263.67866629 -35126.19234862 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3872.83068436 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.97830102 eV energy without entropy = -496.97830102 energy(sigma->0) = -496.97830102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1081369E+01 (-0.1189626E-01) number of electron 319.9999995 magnetization augmentation part 24.5518850 magnetization Broyden mixing: rms(total) = 0.40394E+00 rms(broyden)= 0.40394E+00 rms(prec ) = 0.59791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 2.1482 1.5146 1.5146 1.3771 0.4962 0.8395 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88349.38177653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.62784223 PAW double counting = 35077.57342799 -34940.25015582 entropy T*S EENTRO = -0.00014881 eigenvalues EBANDS = -3856.45934547 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.89693185 eV energy without entropy = -495.89678303 energy(sigma->0) = -495.89685744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1781652E+01 (-0.4487760E-01) number of electron 319.9999995 magnetization augmentation part 23.6692878 magnetization Broyden mixing: rms(total) = 0.10870E+01 rms(broyden)= 0.10869E+01 rms(prec ) = 0.14650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 2.2018 1.3167 1.3167 1.5206 0.5004 0.8620 0.8620 0.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88391.86833453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.25331135 PAW double counting = 34990.50153245 -34853.38955797 entropy T*S EENTRO = -0.02658806 eigenvalues EBANDS = -3816.14217213 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.67858432 eV energy without entropy = -497.65199626 energy(sigma->0) = -497.66529029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1202997E+01 (-0.5214984E-01) number of electron 319.9999994 magnetization augmentation part 23.7748835 magnetization Broyden mixing: rms(total) = 0.99173E+00 rms(broyden)= 0.99173E+00 rms(prec ) = 0.12986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 2.2023 1.5094 1.3044 1.3044 0.8638 0.8638 0.5003 0.0701 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88383.52428768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.15716833 PAW double counting = 35012.84744501 -34875.69267716 entropy T*S EENTRO = -0.01591030 eigenvalues EBANDS = -3823.24055003 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.47558728 eV energy without entropy = -496.45967697 energy(sigma->0) = -496.46763212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1467258E+00 (-0.2723919E-02) number of electron 319.9999994 magnetization augmentation part 23.8077531 magnetization Broyden mixing: rms(total) = 0.93210E+00 rms(broyden)= 0.93210E+00 rms(prec ) = 0.12172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 2.2040 1.5042 1.3073 1.3073 0.8628 0.8628 0.5002 0.0803 0.0803 0.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.50896639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.14158690 PAW double counting = 35013.98502121 -34876.82590452 entropy T*S EENTRO = -0.02692242 eigenvalues EBANDS = -3824.08690082 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.32886147 eV energy without entropy = -496.30193904 energy(sigma->0) = -496.31540026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.6550450E-04 (-0.8736856E-04) number of electron 319.9999994 magnetization augmentation part 23.8073540 magnetization Broyden mixing: rms(total) = 0.93145E+00 rms(broyden)= 0.93145E+00 rms(prec ) = 0.12166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 2.2042 1.4838 1.3143 1.3143 0.8613 0.8613 0.5000 0.0907 0.0907 0.0851 0.0141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.50995818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.14164633 PAW double counting = 35013.99350147 -34876.83438358 entropy T*S EENTRO = -0.02692269 eigenvalues EBANDS = -3824.08603488 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.32892697 eV energy without entropy = -496.30200428 energy(sigma->0) = -496.31546563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1178394E+00 (-0.3366870E-04) number of electron 319.9999994 magnetization augmentation part 23.8542071 magnetization Broyden mixing: rms(total) = 0.84844E+00 rms(broyden)= 0.84844E+00 rms(prec ) = 0.11017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 2.2041 1.4879 1.3133 1.3133 0.8609 0.8609 0.5001 0.1131 0.1103 0.1103 0.0640 0.0640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88381.42899024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.12415821 PAW double counting = 35014.11601154 -34876.95357874 entropy T*S EENTRO = -0.03986191 eigenvalues EBANDS = -3825.02205097 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.21108753 eV energy without entropy = -496.17122563 energy(sigma->0) = -496.19115658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6952864E-02 (-0.2298366E-04) number of electron 319.9999994 magnetization augmentation part 23.8508221 magnetization Broyden mixing: rms(total) = 0.85347E+00 rms(broyden)= 0.85347E+00 rms(prec ) = 0.11088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 2.2002 1.4977 1.3072 1.3072 0.8631 0.8631 0.5004 0.1432 0.1432 0.1258 0.1247 0.1247 0.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88381.46856670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.12304896 PAW double counting = 35013.93960098 -34876.77625387 entropy T*S EENTRO = -0.03912450 eigenvalues EBANDS = -3824.98996983 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.21804040 eV energy without entropy = -496.17891589 energy(sigma->0) = -496.19847814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.8675434E-01 (-0.1412598E-02) number of electron 319.9999994 magnetization augmentation part 23.8186125 magnetization Broyden mixing: rms(total) = 0.91120E+00 rms(broyden)= 0.91120E+00 rms(prec ) = 0.11894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 2.1585 1.7737 1.1852 1.1852 0.8671 0.8671 0.5063 0.4998 0.4998 0.1916 0.1916 0.1905 0.0825 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.00398598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.12121970 PAW double counting = 35008.87286488 -34871.70560578 entropy T*S EENTRO = -0.03013021 eigenvalues EBANDS = -3824.55238191 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.30479473 eV energy without entropy = -496.27466452 energy(sigma->0) = -496.28972963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1395483E+01 (-0.1364013E+00) number of electron 319.9999994 magnetization augmentation part 23.6591055 magnetization Broyden mixing: rms(total) = 0.11125E+01 rms(broyden)= 0.11125E+01 rms(prec ) = 0.15179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 2.2647 1.8219 1.0092 1.0092 0.9590 0.8255 0.8255 0.7354 0.5178 0.1874 0.1874 0.2181 0.2181 0.0827 0.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88391.21312847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.20876472 PAW double counting = 34953.28647028 -34816.12598151 entropy T*S EENTRO = -0.04025542 eigenvalues EBANDS = -3816.80937173 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.70027756 eV energy without entropy = -497.66002214 energy(sigma->0) = -497.68014985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8071628E+00 (-0.4834132E-01) number of electron 319.9999994 magnetization augmentation part 23.7616005 magnetization Broyden mixing: rms(total) = 0.10338E+01 rms(broyden)= 0.10338E+01 rms(prec ) = 0.13558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8024 2.3051 1.7084 1.7084 1.8338 0.9998 0.7990 0.7990 0.7559 0.4905 0.3491 0.3491 0.1857 0.1857 0.1876 0.0827 0.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88385.22906353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.14397828 PAW double counting = 34955.07104283 -34817.87471907 entropy T*S EENTRO = -0.00754840 eigenvalues EBANDS = -3821.99002942 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.89311475 eV energy without entropy = -496.88556635 energy(sigma->0) = -496.88934055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7029230E+00 (-0.2800844E-01) number of electron 319.9999994 magnetization augmentation part 23.6923698 magnetization Broyden mixing: rms(total) = 0.10976E+01 rms(broyden)= 0.10976E+01 rms(prec ) = 0.14659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7839 2.3041 1.8115 1.8115 1.8418 0.9930 0.8233 0.8233 0.7757 0.4988 0.3500 0.3500 0.1855 0.1855 0.1950 0.1950 0.0827 0.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88389.81289052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.21111679 PAW double counting = 34897.83678898 -34760.64840552 entropy T*S EENTRO = -0.02087256 eigenvalues EBANDS = -3818.15499953 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.59603779 eV energy without entropy = -497.57516523 energy(sigma->0) = -497.58560151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1606450E+00 (-0.3737161E-02) number of electron 319.9999994 magnetization augmentation part 23.6873713 magnetization Broyden mixing: rms(total) = 0.11068E+01 rms(broyden)= 0.11068E+01 rms(prec ) = 0.14794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7591 2.2802 1.7300 1.7300 1.9046 0.9949 0.8092 0.8092 0.7867 0.3899 0.4922 0.3804 0.3804 0.1856 0.1856 0.2330 0.1909 0.0827 0.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88391.07103050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.24125796 PAW double counting = 34888.41136356 -34751.23093308 entropy T*S EENTRO = -0.02421140 eigenvalues EBANDS = -3817.07635386 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.75668275 eV energy without entropy = -497.73247134 energy(sigma->0) = -497.74457705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8151149E-01 (-0.4926960E-02) number of electron 319.9999994 magnetization augmentation part 23.6758146 magnetization Broyden mixing: rms(total) = 0.11112E+01 rms(broyden)= 0.11112E+01 rms(prec ) = 0.15010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7755 1.7150 1.7150 2.2256 2.0018 1.1385 1.0064 0.8059 0.8059 0.7770 0.5034 0.4401 0.4401 0.1856 0.1856 0.2599 0.0827 0.1899 0.0991 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88390.90393594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.19815865 PAW double counting = 34888.78206819 -34751.59236527 entropy T*S EENTRO = -0.03251818 eigenvalues EBANDS = -3817.28282625 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.83819424 eV energy without entropy = -497.80567605 energy(sigma->0) = -497.82193514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3904756E+00 (-0.8125220E-02) number of electron 319.9999994 magnetization augmentation part 23.7058254 magnetization Broyden mixing: rms(total) = 0.10761E+01 rms(broyden)= 0.10761E+01 rms(prec ) = 0.14477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7284 2.2296 1.9936 1.7029 1.7029 0.7350 1.0075 0.8038 0.8038 0.7681 0.5031 0.4424 0.4424 0.2709 0.1856 0.1856 0.2647 0.0827 0.1896 0.0991 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88387.64559609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.09238090 PAW double counting = 34889.10309216 -34751.88864100 entropy T*S EENTRO = -0.02057581 eigenvalues EBANDS = -3820.08160335 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.44771862 eV energy without entropy = -497.42714281 energy(sigma->0) = -497.43743072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6516276E-02 (-0.2631375E-03) number of electron 319.9999994 magnetization augmentation part 23.7058887 magnetization Broyden mixing: rms(total) = 0.10746E+01 rms(broyden)= 0.10746E+01 rms(prec ) = 0.14462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 2.2249 2.0415 1.6724 1.6724 1.1065 0.9976 0.8104 0.8104 0.7883 0.5033 0.4394 0.4394 0.2656 0.1856 0.1856 0.2155 0.2155 0.0827 0.1895 0.0991 0.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88387.59052930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.09060917 PAW double counting = 34889.29880178 -34752.08375204 entropy T*S EENTRO = -0.02057848 eigenvalues EBANDS = -3820.12897805 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.44120235 eV energy without entropy = -497.42062387 energy(sigma->0) = -497.43091311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1257522E+00 (-0.1715793E-03) number of electron 319.9999994 magnetization augmentation part 23.7050423 magnetization Broyden mixing: rms(total) = 0.10757E+01 rms(broyden)= 0.10757E+01 rms(prec ) = 0.14483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7992 2.4696 2.3908 1.7602 1.7602 1.7975 1.0493 0.7526 0.7526 0.6309 0.6309 0.6044 0.6044 0.4373 0.4373 0.1856 0.1856 0.3381 0.0827 0.2635 0.1890 0.0991 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88388.29689546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.10020308 PAW double counting = 34891.12108509 -34753.90662393 entropy T*S EENTRO = -0.02077609 eigenvalues EBANDS = -3819.55717178 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.56695452 eV energy without entropy = -497.54617843 energy(sigma->0) = -497.55656647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1903499E+01 (-0.6469313E-01) number of electron 319.9999994 magnetization augmentation part 23.9667635 magnetization Broyden mixing: rms(total) = 0.68445E+00 rms(broyden)= 0.68444E+00 rms(prec ) = 0.87096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 3.8403 2.4098 1.9723 1.7569 1.7569 1.0413 0.8053 0.8053 0.8019 0.8019 0.7645 0.4998 0.4698 0.4698 0.1856 0.1856 0.0827 0.2942 0.2942 0.2629 0.1891 0.0991 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88370.63427685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.87242277 PAW double counting = 35011.74454936 -34874.40628793 entropy T*S EENTRO = -0.04010658 eigenvalues EBANDS = -3835.19298097 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.66345563 eV energy without entropy = -495.62334905 energy(sigma->0) = -495.64340234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3483699E-01 (-0.1078810E-01) number of electron 319.9999994 magnetization augmentation part 23.9706673 magnetization Broyden mixing: rms(total) = 0.67358E+00 rms(broyden)= 0.67358E+00 rms(prec ) = 0.85897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 5.1105 2.4244 2.0191 1.7171 1.7171 1.0852 0.8711 0.8711 0.8710 0.8710 0.7256 0.4997 0.1856 0.1856 0.4216 0.4216 0.3692 0.3411 0.3411 0.0827 0.2634 0.1891 0.0991 0.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88369.22477489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79508366 PAW double counting = 35027.18681195 -34889.75212021 entropy T*S EENTRO = -0.04557666 eigenvalues EBANDS = -3836.58126706 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.62861864 eV energy without entropy = -495.58304198 energy(sigma->0) = -495.60583031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3915639E+00 (-0.1562960E-01) number of electron 319.9999995 magnetization augmentation part 24.3601236 magnetization Broyden mixing: rms(total) = 0.33630E+00 rms(broyden)= 0.33625E+00 rms(prec ) = 0.35363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 6.1899 2.3751 2.1985 1.6440 1.6440 1.1094 0.9290 0.9290 0.8353 0.8353 0.8237 0.4944 0.1856 0.1856 0.4346 0.4346 0.3805 0.3805 0.0827 0.2926 0.2926 0.2648 0.1891 0.0991 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88360.03702490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.69558789 PAW double counting = 35087.86867990 -34950.31803018 entropy T*S EENTRO = -0.06630783 eigenvalues EBANDS = -3845.37318423 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.23705478 eV energy without entropy = -495.17074695 energy(sigma->0) = -495.20390087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7817117E+00 (-0.4646446E-01) number of electron 319.9999995 magnetization augmentation part 24.6039309 magnetization Broyden mixing: rms(total) = 0.63832E+00 rms(broyden)= 0.63830E+00 rms(prec ) = 0.77661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 6.3809 2.3870 2.2337 1.6236 1.6236 1.1122 0.8957 0.8957 0.8444 0.8444 0.8283 0.4965 0.4454 0.4454 0.1856 0.1856 0.3344 0.3344 0.3242 0.3242 0.0827 0.3111 0.2628 0.1891 0.0991 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88351.34268283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.63895183 PAW double counting = 35145.50683901 -35007.85625099 entropy T*S EENTRO = -0.00022589 eigenvalues EBANDS = -3854.95862216 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.01876645 eV energy without entropy = -496.01854056 energy(sigma->0) = -496.01865351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4380444E-01 (-0.3699982E-02) number of electron 319.9999995 magnetization augmentation part 24.6003455 magnetization Broyden mixing: rms(total) = 0.63909E+00 rms(broyden)= 0.63909E+00 rms(prec ) = 0.77851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 6.3469 2.4776 2.1950 1.6213 1.6213 1.1104 0.8720 0.8720 0.8365 0.8365 0.8026 0.4970 0.4419 0.4419 0.1856 0.1856 0.2960 0.2960 0.0827 0.3350 0.3350 0.2932 0.2932 0.2637 0.1891 0.0991 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88351.08505568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.64182940 PAW double counting = 35148.38059834 -35010.72830287 entropy T*S EENTRO = -0.00008784 eigenvalues EBANDS = -3855.26477681 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.06257089 eV energy without entropy = -496.06248305 energy(sigma->0) = -496.06252697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2679277E-01 (-0.9610027E-04) number of electron 319.9999995 magnetization augmentation part 24.6000593 magnetization Broyden mixing: rms(total) = 0.63741E+00 rms(broyden)= 0.63741E+00 rms(prec ) = 0.77682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 6.6898 2.4824 2.1421 1.5732 1.5732 0.8647 0.8647 1.1365 0.8560 0.8560 0.8349 0.7803 0.7803 0.4768 0.4768 0.4509 0.4509 0.4913 0.1856 0.1856 0.4229 0.3248 0.3248 0.0827 0.2633 0.1891 0.0991 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88351.74918129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.65145736 PAW double counting = 35143.79668611 -35006.15580083 entropy T*S EENTRO = -0.00015233 eigenvalues EBANDS = -3854.57201171 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.03577812 eV energy without entropy = -496.03562579 energy(sigma->0) = -496.03570195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2758800E+00 (-0.2677758E-02) number of electron 319.9999995 magnetization augmentation part 24.6099875 magnetization Broyden mixing: rms(total) = 0.67288E+00 rms(broyden)= 0.67288E+00 rms(prec ) = 0.80995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 6.6786 2.4787 2.1426 1.5731 1.5731 1.1377 0.8353 0.8353 0.8513 0.8513 0.8366 0.7782 0.7782 0.4822 0.4822 0.4908 0.4513 0.4513 0.4259 0.1856 0.1856 0.3248 0.3248 0.2633 0.0827 0.1891 0.0991 0.1590 0.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88351.32889805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.66074180 PAW double counting = 35129.04874347 -34991.46472045 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3855.22074947 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.31165813 eV energy without entropy = -496.31165813 energy(sigma->0) = -496.31165813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9021382E-02 (-0.7898825E-03) number of electron 319.9999995 magnetization augmentation part 24.6075268 magnetization Broyden mixing: rms(total) = 0.66464E+00 rms(broyden)= 0.66464E+00 rms(prec ) = 0.80350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 6.9133 2.5092 2.1396 1.5589 1.5589 0.9240 0.9240 1.1421 0.8456 0.8456 0.8336 0.8122 0.8122 0.4550 0.4550 0.4930 0.4504 0.4504 0.1856 0.1856 0.3986 0.3241 0.3241 0.0827 0.2633 0.1891 0.0991 0.1590 0.1904 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88351.32646594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.66174682 PAW double counting = 35127.95646911 -34990.37445169 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3855.23120239 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.32067951 eV energy without entropy = -496.32067951 energy(sigma->0) = -496.32067951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6560920E-01 (-0.4615545E-04) number of electron 319.9999995 magnetization augmentation part 24.6090877 magnetization Broyden mixing: rms(total) = 0.67783E+00 rms(broyden)= 0.67783E+00 rms(prec ) = 0.81535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 7.4423 2.5297 2.0882 1.5722 1.5722 1.3257 1.3257 1.1513 0.8795 0.8795 0.8756 0.8756 0.8409 0.6650 0.6650 0.4748 0.4748 0.4545 0.4545 0.4819 0.4651 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1590 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88350.99697128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.66113537 PAW double counting = 35135.34651312 -34997.76016648 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3855.63002402 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.38628871 eV energy without entropy = -496.38628871 energy(sigma->0) = -496.38628871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.5275610E+00 (-0.1694559E-02) number of electron 319.9999995 magnetization augmentation part 24.6159496 magnetization Broyden mixing: rms(total) = 0.73291E+00 rms(broyden)= 0.73291E+00 rms(prec ) = 0.86776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 7.4217 2.5130 2.2151 1.5780 1.5780 1.5891 1.5891 1.0654 1.0654 1.1177 0.8730 0.8730 0.8801 0.7683 0.7683 0.4746 0.4746 0.4571 0.4571 0.5051 0.4899 0.4899 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88347.14910084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.62178022 PAW double counting = 35178.08934301 -35040.46790658 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3860.00119004 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.91384967 eV energy without entropy = -496.91384967 energy(sigma->0) = -496.91384967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.4829238E+00 (-0.5957223E-02) number of electron 319.9999995 magnetization augmentation part 24.6249884 magnetization Broyden mixing: rms(total) = 0.77909E+00 rms(broyden)= 0.77909E+00 rms(prec ) = 0.91246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 7.2190 2.5051 2.2357 1.7000 1.7000 1.5704 1.5704 1.2716 1.2716 1.1479 0.8988 0.8988 0.8916 0.8286 0.8286 0.5933 0.5933 0.4718 0.4718 0.4852 0.4852 0.4582 0.4582 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88346.06777615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.58588115 PAW double counting = 35195.74887188 -35058.10309628 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3861.55387863 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.39677347 eV energy without entropy = -497.39677347 energy(sigma->0) = -497.39677347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1123771E+00 (-0.3232471E-02) number of electron 319.9999995 magnetization augmentation part 24.6172020 magnetization Broyden mixing: rms(total) = 0.76896E+00 rms(broyden)= 0.76896E+00 rms(prec ) = 0.90234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 7.2810 2.5397 2.1845 1.7569 1.7569 1.5178 1.5178 1.3796 1.3796 1.1662 0.9045 0.9045 0.8802 0.8095 0.8095 0.6826 0.6826 0.4717 0.4717 0.4570 0.4570 0.5092 0.4916 0.4916 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88349.09730905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.61980482 PAW double counting = 35220.54460500 -35082.85740367 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3858.48731801 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.28439634 eV energy without entropy = -497.28439634 energy(sigma->0) = -497.28439634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1044001E-01 (-0.4594511E-03) number of electron 319.9999995 magnetization augmentation part 24.6157981 magnetization Broyden mixing: rms(total) = 0.78203E+00 rms(broyden)= 0.78203E+00 rms(prec ) = 0.91320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 7.1222 2.5591 1.8124 1.8124 2.1656 1.5116 1.5116 1.4712 1.4712 1.1605 0.9107 0.9107 0.8562 0.8562 0.8613 0.8281 0.8281 0.4724 0.4724 0.5939 0.5939 0.4897 0.4897 0.4579 0.4579 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88350.07501571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.63222508 PAW double counting = 35236.37940746 -35098.67446352 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3857.52933421 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.27395634 eV energy without entropy = -497.27395634 energy(sigma->0) = -497.27395634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2780023E+00 (-0.2801331E-03) number of electron 319.9999995 magnetization augmentation part 24.6118040 magnetization Broyden mixing: rms(total) = 0.76429E+00 rms(broyden)= 0.76429E+00 rms(prec ) = 0.89480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 6.6856 2.8728 2.1461 2.1461 1.7873 1.7873 1.9343 1.9343 1.3641 1.3641 1.4485 1.4485 0.9690 0.9690 0.8905 0.8249 0.8249 0.7989 0.6490 0.6490 0.4722 0.4722 0.4577 0.4577 0.4929 0.4929 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88352.72997212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.64521855 PAW double counting = 35232.67087001 -35094.96121811 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3854.61407696 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.99595407 eV energy without entropy = -496.99595407 energy(sigma->0) = -496.99595407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1036631E+01 (-0.8570370E-02) number of electron 319.9999995 magnetization augmentation part 24.5181750 magnetization Broyden mixing: rms(total) = 0.73635E+00 rms(broyden)= 0.73635E+00 rms(prec ) = 0.81301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 6.6858 2.9186 2.1335 2.1335 1.7866 1.7866 2.0026 2.0026 1.3637 1.3637 1.4013 1.4013 0.9691 0.9691 0.8834 0.8187 0.8187 0.8079 0.4722 0.4722 0.6489 0.6489 0.4577 0.4577 0.4929 0.4929 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1590 0.0514 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88370.91729132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.82677302 PAW double counting = 35275.18630142 -35137.40372407 entropy T*S EENTRO = -0.01762564 eigenvalues EBANDS = -3835.62698128 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.95932330 eV energy without entropy = -495.94169766 energy(sigma->0) = -495.95051048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5277444E-02 (-0.4539527E-02) number of electron 319.9999995 magnetization augmentation part 24.5203955 magnetization Broyden mixing: rms(total) = 0.74842E+00 rms(broyden)= 0.74842E+00 rms(prec ) = 0.82326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 6.6858 2.9226 2.1307 2.1307 1.7866 1.7866 2.0217 2.0217 1.3641 1.3641 1.3867 1.3867 0.9694 0.9694 0.8876 0.8184 0.8184 0.8068 0.6488 0.6488 0.4722 0.4722 0.4929 0.4929 0.4577 0.4577 0.1856 0.1856 0.3255 0.3255 0.0827 0.2633 0.1891 0.0256 0.0991 0.1590 0.0740 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88371.19518494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.83045453 PAW double counting = 35278.14455221 -35140.35795782 entropy T*S EENTRO = -0.01762090 eigenvalues EBANDS = -3835.36206839 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.96460075 eV energy without entropy = -495.94697985 energy(sigma->0) = -495.95579030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1188491E-02 (-0.6346302E-04) number of electron 319.9999995 magnetization augmentation part 24.5200408 magnetization Broyden mixing: rms(total) = 0.74785E+00 rms(broyden)= 0.74785E+00 rms(prec ) = 0.82271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 6.6789 2.7748 2.1177 2.1177 1.7834 1.7834 2.0478 2.0478 1.3527 1.3527 1.4034 1.4034 0.9659 0.9659 0.9127 0.8108 0.8108 0.7987 0.6497 0.6497 0.4722 0.4722 0.4929 0.4929 0.4577 0.4577 0.1856 0.1856 0.2514 0.3255 0.3255 0.0827 0.2633 0.1891 0.0991 0.1806 0.1806 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88371.16953741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.82977638 PAW double counting = 35277.02144172 -35139.23607275 entropy T*S EENTRO = -0.01762139 eigenvalues EBANDS = -3835.38462337 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.96341226 eV energy without entropy = -495.94579087 energy(sigma->0) = -495.95460156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.9117670E-01 (-0.1326696E-03) number of electron 319.9999995 magnetization augmentation part 24.5266400 magnetization Broyden mixing: rms(total) = 0.74696E+00 rms(broyden)= 0.74696E+00 rms(prec ) = 0.82571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 6.6970 2.8039 2.1178 2.1178 1.7837 1.7837 2.0032 2.0032 1.3524 1.3524 1.4382 1.4382 0.9633 0.9633 0.9149 0.8078 0.8078 0.7928 0.6503 0.6503 0.4722 0.4722 0.4930 0.4930 0.4577 0.4577 0.3701 0.3701 0.1856 0.1856 0.0827 0.3255 0.3255 0.2633 0.1891 0.0991 0.1590 0.2548 0.2548 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88370.15370138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.82476226 PAW double counting = 35277.51300108 -35139.73467398 entropy T*S EENTRO = -0.01838486 eigenvalues EBANDS = -3836.47881665 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.05458895 eV energy without entropy = -496.03620410 energy(sigma->0) = -496.04539652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4498301E-02 (-0.1087321E-03) number of electron 319.9999995 magnetization augmentation part 24.5270953 magnetization Broyden mixing: rms(total) = 0.74011E+00 rms(broyden)= 0.74011E+00 rms(prec ) = 0.82041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 6.7151 2.7791 2.1178 2.1178 1.7830 1.7830 1.9782 1.9782 1.4750 1.4750 1.3398 1.3398 0.9588 0.9588 0.6949 0.6949 0.9075 0.8059 0.8059 0.7922 0.6520 0.6520 0.4722 0.4722 0.4577 0.4577 0.4929 0.4929 0.1856 0.1856 0.0827 0.3255 0.3255 0.3119 0.3119 0.2633 0.0991 0.1891 0.1590 0.2838 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88369.93350954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.82669966 PAW double counting = 35274.05702646 -35136.28883126 entropy T*S EENTRO = -0.01846735 eigenvalues EBANDS = -3836.69522979 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.05908725 eV energy without entropy = -496.04061990 energy(sigma->0) = -496.04985358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3059267E-03 (-0.4416021E-05) number of electron 319.9999995 magnetization augmentation part 24.5273897 magnetization Broyden mixing: rms(total) = 0.74213E+00 rms(broyden)= 0.74213E+00 rms(prec ) = 0.82244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 6.7440 2.8857 2.0795 2.0795 1.7914 1.7914 2.0292 2.0292 1.6995 1.3181 1.3181 1.3656 1.1170 1.1170 0.9608 0.9608 0.8562 0.8562 0.7943 0.7943 0.6466 0.6466 0.4722 0.4722 0.1856 0.1856 0.4930 0.4930 0.4577 0.4577 0.0827 0.3908 0.3908 0.3255 0.3255 0.3940 0.3940 0.2633 0.1891 0.0991 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88370.02165429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.82652575 PAW double counting = 35274.00420293 -35136.23441999 entropy T*S EENTRO = -0.01848717 eigenvalues EBANDS = -3836.60817312 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.05878133 eV energy without entropy = -496.04029416 energy(sigma->0) = -496.04953774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3841338E-01 (-0.4720321E-03) number of electron 319.9999995 magnetization augmentation part 24.5230393 magnetization Broyden mixing: rms(total) = 0.76756E+00 rms(broyden)= 0.76756E+00 rms(prec ) = 0.84285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9956 6.7408 2.9127 2.0779 2.0779 1.7948 1.7948 2.0332 2.0332 1.7781 1.3138 1.3138 1.2337 1.2337 1.3216 0.9639 0.9639 0.8548 0.8548 0.7972 0.7972 0.6476 0.6476 0.4722 0.4722 0.1856 0.1856 0.4930 0.4930 0.4577 0.4577 0.0827 0.4127 0.4127 0.3255 0.3255 0.3790 0.3790 0.2633 0.1891 0.0991 0.1590 0.1479 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88370.59215764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.81068544 PAW double counting = 35278.83981358 -35141.03936369 entropy T*S EENTRO = -0.01814697 eigenvalues EBANDS = -3836.01442324 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.02036795 eV energy without entropy = -496.00222097 energy(sigma->0) = -496.01129446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1083338E+00 (-0.3001312E-03) number of electron 319.9999995 magnetization augmentation part 24.5188483 magnetization Broyden mixing: rms(total) = 0.77396E+00 rms(broyden)= 0.77396E+00 rms(prec ) = 0.84592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 6.7287 3.0431 2.1506 2.1506 1.8041 1.8041 1.6139 1.6139 1.8456 1.8456 1.8251 1.3745 1.3745 1.2820 0.9910 0.9910 0.8673 0.8673 0.7821 0.7821 0.6450 0.6450 0.4722 0.4722 0.1856 0.1856 0.6341 0.6341 0.0827 0.4577 0.4577 0.4931 0.4931 0.4868 0.4868 0.4077 0.4077 0.3255 0.3255 0.2633 0.1891 0.0991 0.1590 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88372.27401328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.81695195 PAW double counting = 35277.90637877 -35140.09765441 entropy T*S EENTRO = -0.01761614 eigenvalues EBANDS = -3834.23930561 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.91203415 eV energy without entropy = -495.89441801 energy(sigma->0) = -495.90322608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1234407E+00 (-0.2623402E-03) number of electron 319.9999995 magnetization augmentation part 24.5165372 magnetization Broyden mixing: rms(total) = 0.78053E+00 rms(broyden)= 0.78053E+00 rms(prec ) = 0.85035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0022 5.6751 3.1404 2.4275 2.4275 1.4455 1.4455 2.0803 1.6102 1.6102 1.4754 1.4754 1.0715 1.0715 1.0719 1.0719 0.8668 0.8668 0.9264 0.6543 0.6543 0.6727 0.6727 0.6902 0.6902 0.4744 0.4744 0.1923 0.1923 0.0741 0.5077 0.4581 0.2633 0.2633 0.3106 0.3106 0.0862 0.2069 0.2069 0.1202 0.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88374.47537561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.83226417 PAW double counting = 35274.44679300 -35136.64051796 entropy T*S EENTRO = -0.01761781 eigenvalues EBANDS = -3831.92736379 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.78859343 eV energy without entropy = -495.77097562 energy(sigma->0) = -495.77978452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2383598E+00 (-0.1593072E-02) number of electron 319.9999995 magnetization augmentation part 24.2991716 magnetization Broyden mixing: rms(total) = 0.85648E+00 rms(broyden)= 0.85648E+00 rms(prec ) = 0.87922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 5.6678 3.1538 2.4429 2.4429 2.0938 1.6055 1.6055 1.2768 1.2768 1.4838 1.4838 0.9642 0.9642 1.0711 1.0711 0.9024 0.9024 0.9175 0.6225 0.6225 0.6708 0.6708 0.6829 0.6829 0.4826 0.4826 0.1534 0.1534 0.1104 0.1104 0.4988 0.4574 0.3182 0.3182 0.2592 0.2592 0.1105 0.1105 0.2122 0.2122 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88379.79473197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.86050711 PAW double counting = 35272.73714982 -35134.90423674 entropy T*S EENTRO = -0.03701158 eigenvalues EBANDS = -3826.40513482 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.55023361 eV energy without entropy = -495.51322204 energy(sigma->0) = -495.53172782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8937503E-02 (-0.1156849E-02) number of electron 319.9999995 magnetization augmentation part 24.2915054 magnetization Broyden mixing: rms(total) = 0.87484E+00 rms(broyden)= 0.87484E+00 rms(prec ) = 0.89866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 5.5367 3.2741 2.4743 2.4743 2.1587 1.3347 1.3347 1.3320 1.3320 0.7835 1.4262 1.4262 1.1332 1.1332 0.9298 0.9298 0.8995 0.8995 0.7431 0.7431 0.9055 0.6539 0.6539 0.5122 0.5122 0.7199 0.6536 0.1478 0.1478 0.0881 0.5040 0.4613 0.2623 0.2623 0.2856 0.2856 0.1081 0.1081 0.2099 0.1743 0.1607 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88380.06480169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.86046093 PAW double counting = 35274.72536674 -35136.89133817 entropy T*S EENTRO = -0.03435885 eigenvalues EBANDS = -3826.12984963 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.54129611 eV energy without entropy = -495.50693725 energy(sigma->0) = -495.52411668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.9785207E-02 (-0.1986107E-03) number of electron 319.9999995 magnetization augmentation part 24.2480445 magnetization Broyden mixing: rms(total) = 0.91245E+00 rms(broyden)= 0.91245E+00 rms(prec ) = 0.94476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 5.3154 3.3129 2.0707 2.4638 2.4638 2.3161 1.4125 1.4125 1.2194 1.2194 1.3294 1.3294 1.2763 1.2763 0.9596 0.9596 0.8883 0.8883 0.6927 0.6927 0.8803 0.7253 0.7253 0.6306 0.6306 0.5140 0.5140 0.1657 0.1657 0.0905 0.4593 0.4593 0.4097 0.2137 0.2137 0.1274 0.1274 0.2850 0.2850 0.1717 0.1717 0.2234 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.01599882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.87092292 PAW double counting = 35268.77519409 -35130.93329288 entropy T*S EENTRO = -0.01780041 eigenvalues EBANDS = -3824.22333078 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.55108131 eV energy without entropy = -495.53328090 energy(sigma->0) = -495.54218111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1717430E-03 (-0.7269891E-04) number of electron 319.9999995 magnetization augmentation part 24.2485685 magnetization Broyden mixing: rms(total) = 0.91393E+00 rms(broyden)= 0.91393E+00 rms(prec ) = 0.94622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 5.3759 3.3159 2.1179 2.4571 2.4571 2.3105 1.4198 1.4198 1.2221 1.2221 1.3295 1.3295 1.2778 1.2778 0.9610 0.9610 0.8806 0.8806 0.6993 0.6993 0.8818 0.7266 0.7266 0.6309 0.6309 0.5163 0.5163 0.1635 0.1635 0.0868 0.4613 0.4613 0.4059 0.0010 0.2062 0.2062 0.1363 0.1363 0.2847 0.2847 0.1681 0.1681 0.2234 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.01868580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.87113293 PAW double counting = 35268.84295993 -35131.00104841 entropy T*S EENTRO = -0.01779876 eigenvalues EBANDS = -3824.22069403 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.55090957 eV energy without entropy = -495.53311081 energy(sigma->0) = -495.54201019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.6256898E-03 (-0.2873263E-04) number of electron 319.9999995 magnetization augmentation part 24.2530463 magnetization Broyden mixing: rms(total) = 0.91329E+00 rms(broyden)= 0.91329E+00 rms(prec ) = 0.94468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 2.8120 2.8120 2.4903 2.4903 1.6558 1.6558 0.9693 1.3746 1.3746 1.4199 1.4199 1.1913 1.1913 0.3946 0.3946 0.7089 0.7089 0.5893 0.5893 0.6748 0.6748 0.6376 0.6376 0.3860 0.3860 0.4433 0.4433 0.2136 0.2136 0.0750 0.0750 0.3274 0.3274 0.4730 0.4390 0.0972 0.0972 0.2153 0.2153 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88381.12453550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.86021308 PAW double counting = 35272.34515046 -35134.49789521 entropy T*S EENTRO = -0.01983442 eigenvalues EBANDS = -3825.10785824 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.55153526 eV energy without entropy = -495.53170084 energy(sigma->0) = -495.54161805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3659758E-01 (-0.1481905E-01) number of electron 319.9999995 magnetization augmentation part 24.2440932 magnetization Broyden mixing: rms(total) = 0.92804E+00 rms(broyden)= 0.92804E+00 rms(prec ) = 0.94279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 3.2634 2.7430 2.7430 2.4416 1.7113 1.7113 0.9965 1.2503 1.2503 0.7432 0.7432 1.4307 1.4307 1.2917 1.2917 0.7704 0.7704 0.4836 0.4836 0.1414 0.1414 0.6909 0.6909 0.4617 0.4617 0.6026 0.6026 0.5049 0.5049 0.0899 0.0899 0.2402 0.2402 0.4520 0.3069 0.2935 0.2935 0.1745 0.0598 0.1028 0.1028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88381.40720395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.81262410 PAW double counting = 35288.87073877 -35150.97126229 entropy T*S EENTRO = -0.05520999 eigenvalues EBANDS = -3824.75784890 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.51493769 eV energy without entropy = -495.45972770 energy(sigma->0) = -495.48733269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6377388E-01 (-0.8615716E-02) number of electron 319.9999995 magnetization augmentation part 24.2528327 magnetization Broyden mixing: rms(total) = 0.10216E+01 rms(broyden)= 0.10216E+01 rms(prec ) = 0.10508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 3.2682 2.6992 2.6992 2.4180 1.7733 1.7733 0.8796 1.5070 1.5070 1.2263 1.2263 1.2885 1.2885 0.5864 0.5864 0.8265 0.8265 0.8034 0.8034 0.8641 0.5364 0.5364 0.6236 0.6141 0.6141 0.4759 0.4759 0.3406 0.3406 0.0794 0.0794 0.4665 0.3712 0.3712 0.2074 0.2074 0.0168 0.0847 0.0847 0.2150 0.2150 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88380.96706484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.80520819 PAW double counting = 35302.90384646 -35164.96154252 entropy T*S EENTRO = -0.02101364 eigenvalues EBANDS = -3825.33136978 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.57871156 eV energy without entropy = -495.55769792 energy(sigma->0) = -495.56820474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.4344534E-01 (-0.2450475E-02) number of electron 319.9999995 magnetization augmentation part 24.3798725 magnetization Broyden mixing: rms(total) = 0.98221E+00 rms(broyden)= 0.98220E+00 rms(prec ) = 0.10017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 3.3963 2.7290 2.7290 2.4138 1.5707 1.5707 0.9171 1.6228 1.6228 1.5583 1.5583 1.2375 1.2375 0.6301 0.6301 0.8007 0.8007 0.7923 0.7923 0.8386 0.5895 0.5895 0.6581 0.6581 0.5965 0.1207 0.0852 0.4734 0.4734 0.3753 0.3753 0.2396 0.2396 0.4399 0.0315 0.2638 0.2638 0.0747 0.0963 0.3164 0.1710 0.2565 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88377.74333077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.77914123 PAW double counting = 35330.12985466 -35192.15404249 entropy T*S EENTRO = -0.04616346 eigenvalues EBANDS = -3828.58084065 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.62215690 eV energy without entropy = -495.57599344 energy(sigma->0) = -495.59907517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1616090E-02 (-0.6247814E-03) number of electron 319.9999995 magnetization augmentation part 24.2924796 magnetization Broyden mixing: rms(total) = 0.10433E+01 rms(broyden)= 0.10433E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 3.2797 2.1524 2.1524 2.4348 2.4348 2.3436 1.8238 1.8238 1.8660 1.8660 0.8153 1.4850 1.4850 0.9548 0.9548 0.7547 0.7547 0.8232 0.8232 0.5672 0.5672 0.7717 0.6856 0.6856 0.4160 0.4160 0.0871 0.0871 0.6877 0.4465 0.4465 0.5594 0.5594 0.0313 0.0313 0.1070 0.1070 0.1667 0.1667 0.3532 0.3532 0.2982 0.2180 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88379.75446981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.77025386 PAW double counting = 35336.87867096 -35198.86804701 entropy T*S EENTRO = -0.03300639 eigenvalues EBANDS = -3826.61039918 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.62377299 eV energy without entropy = -495.59076661 energy(sigma->0) = -495.60726980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4865249E-02 (-0.3721892E-03) number of electron 319.9999995 magnetization augmentation part 24.2924796 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88380.48591731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.77444259 PAW double counting = 35345.67975001 -35207.66309792 entropy T*S EENTRO = -0.03359347 eigenvalues EBANDS = -3825.89344670 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.62863824 eV energy without entropy = -495.59504477 energy(sigma->0) = -495.61184151 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2872 2 -41.2837 3 -44.3720 4 -44.3703 5 -99.3914 6 -96.4263 7 -99.3905 8 -96.3419 9 -79.3232 10 -76.2007 11 -79.3253 12 -76.1045 13 -79.5346 14 -75.8234 15 -79.5327 16 -75.8289 17 -78.5294 18 -76.7845 19 -78.5258 20 -76.9805 21 -79.0502 22 -75.8023 23 -79.0436 24 -76.0147 25 -78.0170 26 -76.8842 27 -78.0218 28 -76.8531 29 -78.2297 30 -76.4549 31 -78.2289 32 -76.5091 33 -77.7594 34 -77.2629 35 -77.7425 36 -77.2866 37 -80.7194 38 -82.0971 39 -80.7207 40 -82.0978 41 -80.6369 42 -81.3245 43 -80.6375 44 -81.3248 45 -82.0160 46 -80.0054 47 -82.0157 48 -80.0077 49 -41.9549 50 -40.3502 51 -41.9572 52 -40.2985 53 -41.7732 54 -40.3652 55 -41.7800 56 -40.3712 57 -41.7574 58 -40.1051 59 -41.7560 60 -40.1040 61 -41.9918 62 -40.1997 63 -41.9913 64 -40.2492 65 -41.7025 66 -40.7364 67 -41.6815 68 -40.7875 69 -41.2608 70 -41.2464 71 -41.2175 72 -41.2701 73 -43.5500 74 -45.3805 75 -43.5513 76 -45.3819 77 -43.4421 78 -45.0653 79 -43.4456 80 -45.0650 81 -43.3803 82 -44.6125 83 -43.3810 84 -44.6126 85 -43.9539 86 -44.2608 87 -43.9555 88 -44.2612 89 -45.4536 90 -43.1752 91 -45.4545 92 -43.1781 93 -45.4470 94 -43.0603 95 -45.4479 96 -43.0582 E-fermi : -2.3131 XC(G=0): -4.4359 alpha+bet : -3.1374 Fermi energy: -2.3130990117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8073 2.00000 2 -27.7952 2.00000 3 -26.5875 2.00000 4 -26.5334 2.00000 5 -26.4561 2.00000 6 -26.4088 2.00000 7 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G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 1289720 Edisp (eV): -4.96327 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77338.32850 77469.71249-83689.63659 -323.87903 1133.56756 393.05762 Hartree 82242.99173 82546.72345-76441.34588 -175.87352 513.71533 195.10684 E(xc) -1468.05571 -1469.67480 -1470.16780 -0.96119 3.37250 0.79205 Local ************************155849.44824 463.90092 -1481.31742 -533.80320 n-local -843.85804 -843.82413 -850.10063 1.44276 5.94840 1.58103 augment 207.52809 213.86501 215.70809 2.41779 -10.92926 -3.57429 Kinetic 6066.20764 6154.56105 6179.21482 35.13426 -162.16743 -52.70802 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81637 -6.97892 -6.23898 0.03255 0.14832 -0.01703 ------------------------------------------------------------------------------------- Total 5.24670 5.15074 -0.38006 2.21453 2.33800 0.43500 in kB 4.52896 4.44613 -0.32807 1.91159 2.01817 0.37549 external pressure = 2.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice 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0.151E+00 0.307E-02 -.278E+00 ----------------------------------------------------------------------------------------------- 0.584E+02 -.201E+02 -.744E+02 -.405E-12 0.100E-12 0.161E-11 -.683E+02 0.211E+01 0.124E+03 0.101E+02 0.180E+02 -.496E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.066563 -0.005360 -0.954164 3.60523 4.95029 15.29500 -0.066563 -0.005360 -0.954164 6.76878 8.91053 21.27450 -0.115399 0.116739 -1.106877 3.16354 3.96024 21.27450 -0.115399 0.116739 -1.106877 3.21976 8.12708 18.24119 -0.058041 -0.064926 -1.593857 3.99071 1.77351 12.34881 -0.802059 0.164238 -1.062905 6.82500 3.17678 18.24119 -0.058041 -0.064926 -1.593857 0.38547 6.72381 12.34881 -0.802059 0.164238 -1.062905 0.68005 2.16771 18.54004 -0.010477 0.051353 0.546490 6.53042 7.73288 12.04996 0.251328 -0.048018 0.118626 4.28528 7.11801 18.54004 -0.010477 0.051353 0.546490 2.92519 2.78258 12.04996 0.251328 -0.048018 0.118626 3.17987 9.14719 19.31135 -0.000789 0.338685 0.787791 4.03060 0.75340 11.27865 0.084993 -0.028030 0.082910 6.78510 4.19690 19.31135 -0.000789 0.338685 0.787791 0.42537 5.70369 11.27865 0.084993 -0.028030 0.082910 3.53700 8.77326 16.92067 -0.049386 -0.250687 0.912282 3.67347 1.12733 13.66933 -0.077643 -0.396078 1.105347 7.14224 3.82296 16.92067 -0.049386 -0.250687 0.912282 0.06823 6.07763 13.66933 -0.077643 -0.396078 1.105347 1.89539 7.44548 18.12294 0.137361 0.145694 0.559873 5.31508 2.45511 12.46706 0.749287 0.408759 0.109616 5.50062 2.49518 18.12294 0.137361 0.145694 0.559873 1.70985 7.40541 12.46706 0.749287 0.408759 0.109616 1.58847 0.70781 16.38946 0.028734 0.009147 0.267929 5.62200 9.19278 14.20054 0.020000 0.090127 0.490072 5.19370 5.65810 16.38946 0.028734 0.009147 0.267929 2.01677 4.24249 14.20054 0.020000 0.090127 0.490072 2.37590 5.00233 16.95806 -0.050497 -0.063752 0.441175 4.83457 4.89826 13.63194 -0.134524 0.010630 0.487055 5.98113 0.05203 16.95806 -0.050497 -0.063752 0.441175 1.22934 9.84856 13.63194 -0.134524 0.010630 0.487055 0.40072 7.92713 15.79183 0.085207 0.161908 0.631886 6.80975 1.97346 14.79817 0.029092 -0.027744 0.643340 4.00595 2.97683 15.79183 0.085207 0.161908 0.631886 3.20452 6.92376 14.79817 0.029092 -0.027744 0.643340 1.05854 0.31322 20.53549 -0.047199 0.095496 0.242333 1.05854 7.60726 22.01351 0.363158 -0.137023 0.840417 4.66378 5.26351 20.53549 -0.047199 0.095496 0.242333 4.66378 2.65696 22.01351 0.363158 -0.137023 0.840417 1.77318 5.28445 20.52403 -0.175462 0.266502 0.546980 1.77318 2.63602 22.02497 -0.422587 0.212097 0.644100 5.37842 0.33415 20.52403 -0.175462 0.266502 0.546980 5.37842 7.58632 22.02497 -0.422587 0.212097 0.644100 3.18250 5.10815 22.97910 0.219153 0.158923 0.502175 3.18250 2.81232 19.56990 0.006853 0.017842 0.259382 6.78774 0.15786 22.97910 0.219153 0.158923 0.502175 6.78774 7.76261 19.56990 0.006853 0.017842 0.259382 1.35905 1.22616 17.19492 0.087384 -0.056945 -0.158011 5.85142 8.67443 13.39508 -0.004435 -0.218150 -0.406426 4.96429 6.17645 17.19492 0.087384 -0.056945 -0.158011 2.24618 3.72414 13.39508 -0.004435 -0.218150 -0.406426 2.33469 0.09726 16.61138 -0.053455 0.077388 -0.127772 4.87578 9.80333 13.97862 -0.055572 0.069671 -0.164374 5.93992 5.04756 16.61138 -0.053455 0.077388 -0.127772 1.27055 4.85303 13.97862 -0.055572 0.069671 -0.164374 1.51617 4.51888 16.87672 0.086572 0.049796 -0.167784 5.69430 5.38171 13.71328 0.129865 0.123962 -0.193898 5.12141 9.46917 16.87672 0.086572 0.049796 -0.167784 2.08906 0.43142 13.71328 0.129865 0.123962 -0.193898 2.18513 5.81929 17.47167 -0.025553 -0.074639 -0.176518 5.02534 4.08130 13.11833 0.024528 -0.125390 -0.257739 5.79037 0.86900 17.47167 -0.025553 -0.074639 -0.176518 1.42010 9.03159 13.11833 0.024528 -0.125390 -0.257739 0.98930 7.66266 16.53308 -0.124562 0.009113 -0.376456 6.22117 2.23793 14.05692 -0.079398 0.043687 -0.470962 4.59454 2.71236 16.53308 -0.124562 0.009113 -0.376456 2.61593 7.18823 14.05692 -0.079398 0.043687 -0.470962 0.26598 7.16896 15.18459 -0.025790 -0.269439 -0.458289 6.94449 2.73163 15.40541 -0.016973 -0.085750 -0.350573 3.87121 2.21866 15.18459 -0.025790 -0.269439 -0.458289 3.33926 7.68193 15.40541 -0.016973 -0.085750 -0.350573 0.70634 0.92153 19.83272 -0.020601 0.051569 -0.183922 0.70634 6.99895 22.71628 0.005209 0.267503 -0.216927 4.31157 5.87182 19.83272 -0.020601 0.051569 -0.183922 4.31157 2.04865 22.71628 0.005209 0.267503 -0.216927 1.85955 9.79249 20.11583 0.122869 -0.064532 -0.195702 1.85955 8.02858 22.43317 -0.265785 -0.158944 -0.227457 5.46478 4.84219 20.11583 0.122869 -0.064532 -0.195702 5.46478 3.07828 22.43317 -0.265785 -0.158944 -0.227457 0.97219 4.95434 20.04907 -0.056316 -0.053775 -0.198811 0.97219 2.96614 22.49993 0.425457 -0.227364 -0.296918 4.57742 0.00404 20.04907 -0.056316 -0.053775 -0.198811 4.57742 7.91643 22.49993 0.425457 -0.227364 -0.296918 1.53959 6.13840 20.95581 0.117175 -0.387140 -0.419601 1.53959 1.78207 21.59319 -0.069845 -0.191933 -0.270472 5.14483 1.18810 20.95581 0.117175 -0.387140 -0.419601 5.14483 6.73237 21.59319 -0.069845 -0.191933 -0.270472 2.36713 5.22876 23.51604 0.210086 -0.026136 0.123830 2.36713 2.69171 19.03296 -0.015996 0.004017 -0.099675 5.97237 0.27847 23.51604 0.210086 -0.026136 0.123830 5.97237 7.64200 19.03296 -0.015996 0.004017 -0.099675 0.37130 0.21622 23.56161 -0.410542 0.010398 -0.058279 0.37130 7.70425 18.98739 0.051135 0.006512 -0.149241 3.97654 5.16651 23.56161 -0.410542 0.010398 -0.058279 3.97654 2.75396 18.98739 0.051135 0.006512 -0.149241 ----------------------------------------------------------------------------------- total drift: 0.200913 -0.031940 0.071968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5919052489 eV energy without entropy= -500.5583117801 energy(sigma->0) = -500.57510851 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1671550E+01 (-0.2804592E+02) number of electron 319.9999994 magnetization augmentation part 24.5283591 magnetization free energy = -0.493952222713E+03 energy without entropy= -0.493915873471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1159289E+01 (-0.1375570E+01) number of electron 319.9999993 magnetization augmentation part 23.9667817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 0.8248 free energy = -0.495111511931E+03 energy without entropy= -0.495081809703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1549849E+01 (-0.1680308E+01) number of electron 319.9999994 magnetization augmentation part 24.6941210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7279 1.0751 0.3807 free energy = -0.496661361134E+03 energy without entropy= -0.496661361134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1276744E+01 (-0.1383530E+00) number of electron 319.9999994 magnetization augmentation part 24.4364983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7955 1.2716 0.5575 0.5575 free energy = -0.495384616847E+03 energy without entropy= -0.495346403085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4285383E+00 (-0.6915911E-01) number of electron 319.9999994 magnetization augmentation part 24.4988017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 1.8481 1.0855 0.6084 0.4488 free energy = -0.494956078557E+03 energy without entropy= -0.494935442134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5463619E+00 (-0.6446298E-01) number of electron 319.9999994 magnetization augmentation part 24.1889910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8554 1.9060 1.1481 0.6200 0.4737 0.1290 free energy = -0.494409716677E+03 energy without entropy= -0.494368983091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1504551E+00 (-0.7815624E-01) number of electron 319.9999993 magnetization augmentation part 24.2085218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7722 2.1007 1.1737 0.5195 0.5195 0.1600 0.1600 free energy = -0.494259261571E+03 energy without entropy= -0.494227598288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.6336438E-01 (-0.6709017E-02) number of electron 319.9999994 magnetization augmentation part 24.2111087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 2.1518 1.1705 0.4846 0.4846 0.3201 0.3201 0.0994 free energy = -0.494195897193E+03 energy without entropy= -0.494128854637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.6448075E-02 (-0.2449609E-01) number of electron 319.9999994 magnetization augmentation part 24.2644532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 2.4701 1.2084 0.8271 0.8271 0.5750 0.3932 0.1688 0.1156 free energy = -0.494202345268E+03 energy without entropy= -0.494160992149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2543484E-01 (-0.7604134E-02) number of electron 319.9999994 magnetization augmentation part 24.2970460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 2.7225 1.3697 0.9153 0.9153 0.7032 0.5600 0.3563 0.1840 0.1128 free energy = -0.494227780105E+03 energy without entropy= -0.494183320519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.4498354E-01 (-0.2832066E-01) number of electron 319.9999994 magnetization augmentation part 24.4470571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8461 2.8261 1.2758 0.9014 0.9014 0.7574 0.7574 0.4393 0.3032 0.1862 0.1129 free energy = -0.494182796568E+03 energy without entropy= -0.494144272318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2277683E-02 (-0.2573569E-01) number of electron 319.9999994 magnetization augmentation part 24.2155330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8404 2.7878 1.4925 1.0215 1.0215 0.6210 0.6210 0.6196 0.4665 0.2898 0.1907 0.1127 free energy = -0.494180518885E+03 energy without entropy= -0.494126526236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.6173952E-01 (-0.2387264E-01) number of electron 319.9999994 magnetization augmentation part 24.4782993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8036 2.6509 1.6939 1.0553 0.7317 0.7317 0.7034 0.7034 0.4047 0.4047 0.2591 0.1916 0.1127 free energy = -0.494242258405E+03 energy without entropy= -0.494221575863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7744292E-01 (-0.6078541E-03) number of electron 319.9999994 magnetization augmentation part 24.4107746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7985 2.5394 1.7435 1.1352 0.8066 0.8066 0.7455 0.7310 0.4598 0.4157 0.4157 0.2771 0.1914 0.1127 free energy = -0.494164815488E+03 energy without entropy= -0.494119380802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1783785E-01 (-0.1867669E-02) number of electron 319.9999994 magnetization augmentation part 24.3908649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7785 2.6140 1.5403 1.0648 1.0648 0.8268 0.8268 0.5673 0.5673 0.4324 0.4324 0.3945 0.2633 0.1916 0.1127 free energy = -0.494146977635E+03 energy without entropy= -0.494088323475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5437965E-02 (-0.5136090E-03) number of electron 319.9999994 magnetization augmentation part 24.3570182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7761 2.5440 1.5700 1.1067 1.1067 0.8442 0.8442 0.6329 0.5341 0.5341 0.4460 0.4523 0.4523 0.2697 0.1915 0.1127 free energy = -0.494141539670E+03 energy without entropy= -0.494076036585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4095539E-03 (-0.1345390E-03) number of electron 319.9999994 magnetization augmentation part 24.3656411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 2.6604 1.7843 1.3985 1.3985 1.1392 0.7581 0.7581 0.7151 0.7151 0.4536 0.4536 0.4461 0.1127 0.1916 0.2671 0.3483 free energy = -0.494141949224E+03 energy without entropy= -0.494077866867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.7981596E-03 (-0.1000600E-02) number of electron 319.9999994 magnetization augmentation part 24.3296816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 2.5368 1.8129 1.8129 1.2343 1.2343 0.7969 0.7969 0.7763 0.4564 0.4564 0.5701 0.5701 0.1127 0.1916 0.2677 0.4053 0.4053 free energy = -0.494141151064E+03 energy without entropy= -0.494072312253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1397574E-03 (-0.5379309E-03) number of electron 319.9999994 magnetization augmentation part 24.3116564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8780 2.6868 2.0070 2.0070 1.1401 1.1401 1.0139 0.7886 0.7886 0.7753 0.5927 0.5927 0.4519 0.4519 0.1127 0.1916 0.2678 0.4090 0.3856 free energy = -0.494141011307E+03 energy without entropy= -0.494069913946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7564206E-03 (-0.2393271E-03) number of electron 319.9999994 magnetization augmentation part 24.3513380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 2.3928 2.1601 2.1601 0.9859 0.9859 0.9978 0.8514 0.8514 0.7244 0.7244 0.5869 0.5869 0.4480 0.4480 0.1127 0.1916 0.2678 0.4173 0.3865 free energy = -0.494141767728E+03 energy without entropy= -0.494076136217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1389040E-02 (-0.1856404E-02) number of electron 319.9999994 magnetization augmentation part 24.2962778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 2.5352 2.2304 2.2304 1.0676 1.0676 1.1043 0.7553 0.7553 0.7907 0.7907 0.5624 0.5624 0.4507 0.4507 0.4116 0.3811 0.1127 0.2678 0.1916 0.2068 free energy = -0.494143156767E+03 energy without entropy= -0.494072253455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2174470E-02 (-0.4927221E-03) number of electron 319.9999994 magnetization augmentation part 24.3286799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 2.8336 2.8336 2.5291 1.2265 1.2265 1.1083 0.8048 0.8048 0.9700 0.7607 0.7607 0.4512 0.4512 0.5656 0.5656 0.1127 0.1916 0.2679 0.3716 0.3600 0.3600 free energy = -0.494140982297E+03 energy without entropy= -0.494071907845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1705761E-03 (-0.5430400E-04) number of electron 319.9999994 magnetization augmentation part 24.3285676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 2.8471 2.8471 2.5582 1.1712 1.1712 1.0320 1.0320 0.9707 0.9707 0.7871 0.7871 0.6399 0.4519 0.4519 0.5135 0.5135 0.1127 0.1916 0.2679 0.4058 0.3606 0.3606 free energy = -0.494141152873E+03 energy without entropy= -0.494072129231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1190506E-03 (-0.7501629E-05) number of electron 319.9999994 magnetization augmentation part 24.3326806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 3.1162 3.1162 2.3059 1.4864 1.2808 1.0955 1.0955 1.0498 1.0498 0.7705 0.7705 0.6876 0.6876 0.4518 0.4518 0.5597 0.5597 0.1127 0.1916 0.2679 0.3948 0.3585 0.3585 free energy = -0.494141271924E+03 energy without entropy= -0.494072712134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9922427E-04 (-0.8872229E-05) number of electron 319.9999994 magnetization augmentation part 24.3353644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 3.8099 2.1186 2.1186 1.8412 1.8412 1.1387 1.1387 1.1017 1.1017 0.7803 0.7803 0.7814 0.7814 0.7356 0.4518 0.4518 0.5463 0.5463 0.1127 0.1916 0.2679 0.3963 0.3588 0.3588 free energy = -0.494141371148E+03 energy without entropy= -0.494073017097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4894379E-04 (-0.6633093E-04) number of electron 319.9999994 magnetization augmentation part 24.3299813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 4.5114 2.5236 2.3218 2.3218 1.4265 1.4265 1.1329 1.1329 0.9297 0.9297 0.7787 0.7787 0.8120 0.7472 0.7472 0.4518 0.4518 0.5454 0.5454 0.1127 0.1916 0.2679 0.3962 0.3588 0.3588 free energy = -0.494141322204E+03 energy without entropy= -0.494072212161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2254673E-04 (-0.6839690E-06) number of electron 319.9999994 magnetization augmentation part 24.3280953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0564 4.6654 2.9444 2.1117 2.1117 1.3274 1.3274 1.2367 1.2367 1.1185 1.1185 0.7792 0.7792 0.8268 0.8268 0.6870 0.6870 0.4518 0.4518 0.5458 0.5458 0.1127 0.1916 0.2679 0.3961 0.3589 0.3589 free energy = -0.494141344751E+03 energy without entropy= -0.494072022832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4526137E-04 (-0.4375655E-04) number of electron 319.9999994 magnetization augmentation part 24.3330129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1288 5.7236 2.6449 2.4762 2.4762 1.5586 1.5586 1.4178 1.1390 1.1390 1.1511 0.7799 0.7799 0.9000 0.9000 0.7315 0.7106 0.7106 0.4518 0.4518 0.5457 0.5457 0.1127 0.1916 0.2679 0.3962 0.3589 0.3589 free energy = -0.494141390012E+03 energy without entropy= -0.494072710808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2387589E-04 (-0.2017415E-04) number of electron 319.9999994 magnetization augmentation part 24.3285284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 6.2072 3.0319 2.0233 2.0233 2.0475 2.0475 1.1575 1.1575 1.0955 1.0955 1.0764 0.7796 0.7796 0.8543 0.8543 0.6972 0.6855 0.6855 0.4518 0.4518 0.5454 0.5454 0.1127 0.1916 0.2679 0.3962 0.3589 0.3589 free energy = -0.494141366136E+03 energy without entropy= -0.494072120198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7507311E-05 (-0.2068048E-06) number of electron 319.9999994 magnetization augmentation part 24.3285284 magnetization free energy = -0.494141373644E+03 energy without entropy= -0.494072167937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0461 2 -41.0460 3 -44.6419 4 -44.6419 5 -99.3725 6 -96.3830 7 -99.3726 8 -96.3829 9 -78.9419 10 -76.4310 11 -78.9418 12 -76.4312 13 -78.5519 14 -76.2497 15 -78.5520 16 -76.2497 17 -79.5068 18 -76.1518 19 -79.5069 20 -76.1516 21 -79.0529 22 -76.2947 23 -79.0530 24 -76.2944 25 -78.1765 26 -76.6569 27 -78.1764 28 -76.6571 29 -78.2677 30 -76.4542 31 -78.2677 32 -76.4543 33 -77.6259 34 -77.2927 35 -77.6260 36 -77.2925 37 -80.3590 38 -82.1274 39 -80.3590 40 -82.1274 41 -80.2340 42 -81.2196 43 -80.2340 44 -81.2196 45 -81.9515 46 -79.8473 47 -81.9515 48 -79.8472 49 -42.1649 50 -39.6532 51 -42.1648 52 -39.6533 53 -42.0145 54 -39.8951 55 -42.0144 56 -39.8951 57 -41.9526 58 -39.6668 59 -41.9526 60 -39.6670 61 -42.2455 62 -39.6887 63 -42.2455 64 -39.6888 65 -42.1328 66 -40.0862 67 -42.1329 68 -40.0860 69 -40.3853 70 -41.6864 71 -40.3855 72 -41.6862 73 -43.3631 74 -46.0293 75 -43.3631 76 -46.0293 77 -43.0188 78 -46.0349 79 -43.0189 80 -46.0349 81 -43.0335 82 -45.8294 83 -43.0335 84 -45.8294 85 -44.6763 86 -44.0472 87 -44.6763 88 -44.0472 89 -45.6473 90 -43.0952 91 -45.6473 92 -43.0950 93 -46.0446 94 -43.0020 95 -46.0446 96 -43.0022 E-fermi : -2.4267 XC(G=0): -4.4341 alpha+bet : -3.1374 Fermi energy: -2.4267306943 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0641 2.00000 2 -28.0552 2.00000 3 -27.0172 2.00000 4 -26.9977 2.00000 5 -26.7012 2.00000 6 -26.6869 2.00000 7 -25.9649 2.00000 8 -25.9611 2.00000 9 -25.0501 2.00000 10 -25.0482 2.00000 11 -24.8396 2.00000 12 -24.8236 2.00000 13 -24.6841 2.00000 14 -24.6756 2.00000 15 -24.5213 2.00000 16 -24.4593 2.00000 17 -24.2726 2.00000 18 -24.2471 2.00000 19 -23.5579 2.00000 20 -23.5215 2.00000 21 -23.1146 2.00000 22 -23.0531 2.00000 23 -22.9389 2.00000 24 -22.9090 2.00000 25 -22.6587 2.00000 26 -22.6364 2.00000 27 -22.2962 2.00000 28 -22.2925 2.00000 29 -21.9266 2.00000 30 -21.9204 2.00000 31 -21.2985 2.00000 32 -21.2085 2.00000 33 -21.0482 2.00000 34 -21.0434 2.00000 35 -20.9882 2.00000 36 -20.9653 2.00000 37 -20.3718 2.00000 38 -20.3365 2.00000 39 -19.9283 2.00000 40 -19.8447 2.00000 41 -14.9653 2.00000 42 -14.9170 2.00000 43 -14.8122 2.00000 44 -14.7816 2.00000 45 -13.9415 2.00000 46 -13.9044 2.00000 47 -13.8677 2.00000 48 -13.6313 2.00000 49 -13.0602 2.00000 50 -13.0492 2.00000 51 -12.7980 2.00000 52 -12.5912 2.00000 53 -12.4401 2.00000 54 -12.3853 2.00000 55 -11.8672 2.00000 56 -11.8036 2.00000 57 -11.6735 2.00000 58 -11.5717 2.00000 59 -11.3002 2.00000 60 -11.2858 2.00000 61 -11.2308 2.00000 62 -11.1242 2.00000 63 -11.0262 2.00000 64 -11.0141 2.00000 65 -10.9493 2.00000 66 -10.8522 2.00000 67 -10.6961 2.00000 68 -10.6830 2.00000 69 -10.6533 2.00000 70 -10.5470 2.00000 71 -10.3624 2.00000 72 -10.2075 2.00000 73 -10.1718 2.00000 74 -10.1455 2.00000 75 -9.9345 2.00000 76 -9.8968 2.00000 77 -9.8716 2.00000 78 -9.7088 2.00000 79 -9.7023 2.00000 80 -9.5541 2.00000 81 -9.4081 2.00000 82 -9.3890 2.00000 83 -9.3164 2.00000 84 -9.1469 2.00000 85 -9.0935 2.00000 86 -9.0420 2.00000 87 -8.9660 2.00000 88 -8.7443 2.00000 89 -8.6847 2.00000 90 -8.4675 2.00000 91 -8.4621 2.00000 92 -8.4148 2.00000 93 -8.3838 2.00000 94 -8.1804 2.00000 95 -8.1392 2.00000 96 -8.0307 2.00000 97 -7.9889 2.00000 98 -7.8393 2.00000 99 -7.8149 2.00000 100 -7.7912 2.00000 101 -7.6574 2.00000 102 -7.6398 2.00000 103 -7.5913 2.00000 104 -7.5546 2.00000 105 -7.4834 2.00000 106 -7.4260 2.00000 107 -7.3939 2.00000 108 -7.3540 2.00000 109 -7.1892 2.00000 110 -7.1582 2.00000 111 -7.1509 2.00000 112 -7.1247 2.00000 113 -7.0493 2.00000 114 -7.0359 2.00000 115 -6.9545 2.00000 116 -6.9329 2.00000 117 -6.8521 2.00000 118 -6.7859 2.00000 119 -6.7289 2.00000 120 -6.6756 2.00000 121 -6.6553 2.00000 122 -6.6152 2.00000 123 -6.3315 2.00000 124 -6.2108 2.00000 125 -6.1939 2.00000 126 -6.0625 2.00000 127 -5.5079 2.00000 128 -5.5056 2.00000 129 -5.4004 2.00000 130 -5.3916 2.00000 131 -5.3305 2.00000 132 -5.2719 2.00000 133 -5.1783 2.00000 134 -5.1766 2.00000 135 -5.1097 2.00000 136 -5.0952 2.00000 137 -4.7980 2.00000 138 -4.5786 2.00000 139 -4.5704 2.00000 140 -4.5219 2.00000 141 -4.4855 2.00000 142 -4.4820 2.00000 143 -4.3218 2.00000 144 -4.2558 2.00000 145 -4.1858 2.00000 146 -4.1139 2.00000 147 -4.0270 2.00000 148 -4.0172 2.00000 149 -3.9923 2.00000 150 -3.9727 2.00000 151 -3.7144 2.00000 152 -3.6092 2.00000 153 -3.3430 2.00000 154 -3.3424 2.00000 155 -2.8181 2.00000 156 -2.5764 1.99998 157 -2.5492 1.99947 158 -2.5190 1.99093 159 -2.4920 1.93526 160 -2.4472 1.43752 161 -2.4389 1.26874 162 -1.5452 0.00000 163 -1.2447 0.00000 164 -0.2754 0.00000 165 0.0586 0.00000 166 0.6381 0.00000 167 0.7266 0.00000 168 0.8465 0.00000 169 1.3263 0.00000 170 1.3699 0.00000 171 1.4823 0.00000 172 1.7383 0.00000 173 1.7810 0.00000 174 2.2349 0.00000 175 2.2903 0.00000 176 2.3625 0.00000 177 2.4750 0.00000 178 2.5385 0.00000 179 2.9736 0.00000 180 3.0121 0.00000 181 3.0928 0.00000 182 3.1511 0.00000 183 3.2292 0.00000 184 3.4531 0.00000 185 3.5032 0.00000 186 3.5273 0.00000 187 3.6611 0.00000 188 3.7355 0.00000 189 3.7809 0.00000 190 3.8384 0.00000 191 3.9489 0.00000 192 4.0346 0.00000 193 4.1146 0.00000 194 4.1578 0.00000 195 4.1918 0.00000 196 4.2612 0.00000 197 4.3120 0.00000 198 4.3206 0.00000 199 4.4511 0.00000 200 4.5645 0.00000 201 4.6114 0.00000 202 4.6774 0.00000 203 4.7610 0.00000 204 4.8322 0.00000 205 4.9462 0.00000 206 5.0193 0.00000 207 5.0525 0.00000 208 5.0870 0.00000 209 5.1456 0.00000 210 5.1507 0.00000 211 5.2577 0.00000 212 5.3200 0.00000 213 5.3313 0.00000 214 5.3860 0.00000 215 5.4427 0.00000 216 5.4783 0.00000 217 5.5642 0.00000 218 5.6241 0.00000 219 5.6664 0.00000 220 5.7093 0.00000 221 5.7331 0.00000 222 5.7569 0.00000 223 5.8211 0.00000 224 5.8560 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.0609 2.00000 2 -28.0565 2.00000 3 -27.0116 2.00000 4 -27.0018 2.00000 5 -26.6980 2.00000 6 -26.6908 2.00000 7 -25.9647 2.00000 8 -25.9628 2.00000 9 -25.0350 2.00000 10 -25.0339 2.00000 11 -24.8541 2.00000 12 -24.8461 2.00000 13 -24.6819 2.00000 14 -24.6776 2.00000 15 -24.4814 2.00000 16 -24.4414 2.00000 17 -24.3226 2.00000 18 -24.3205 2.00000 19 -23.5106 2.00000 20 -23.4886 2.00000 21 -23.1118 2.00000 22 -23.0805 2.00000 23 -22.9140 2.00000 24 -22.8972 2.00000 25 -22.6568 2.00000 26 -22.6459 2.00000 27 -22.2956 2.00000 28 -22.2937 2.00000 29 -21.9264 2.00000 30 -21.9233 2.00000 31 -21.2672 2.00000 32 -21.2181 2.00000 33 -21.0535 2.00000 34 -21.0471 2.00000 35 -20.9926 2.00000 36 -20.9809 2.00000 37 -20.3659 2.00000 38 -20.3490 2.00000 39 -19.8988 2.00000 40 -19.8579 2.00000 41 -14.9507 2.00000 42 -14.9263 2.00000 43 -14.7975 2.00000 44 -14.7820 2.00000 45 -13.9682 2.00000 46 -13.9328 2.00000 47 -13.8759 2.00000 48 -13.7996 2.00000 49 -13.0916 2.00000 50 -13.0736 2.00000 51 -12.6623 2.00000 52 -12.6193 2.00000 53 -12.4010 2.00000 54 -12.2654 2.00000 55 -11.8296 2.00000 56 -11.7820 2.00000 57 -11.7116 2.00000 58 -11.7013 2.00000 59 -11.2525 2.00000 60 -11.2267 2.00000 61 -11.2061 2.00000 62 -11.0614 2.00000 63 -10.9661 2.00000 64 -10.9511 2.00000 65 -10.8468 2.00000 66 -10.8171 2.00000 67 -10.7188 2.00000 68 -10.6989 2.00000 69 -10.6859 2.00000 70 -10.6134 2.00000 71 -10.4016 2.00000 72 -10.3881 2.00000 73 -10.1604 2.00000 74 -10.1349 2.00000 75 -10.0005 2.00000 76 -9.9554 2.00000 77 -9.7514 2.00000 78 -9.7423 2.00000 79 -9.6080 2.00000 80 -9.4935 2.00000 81 -9.3828 2.00000 82 -9.3474 2.00000 83 -9.3453 2.00000 84 -9.2389 2.00000 85 -9.1172 2.00000 86 -9.0788 2.00000 87 -8.8880 2.00000 88 -8.7702 2.00000 89 -8.6054 2.00000 90 -8.5282 2.00000 91 -8.4930 2.00000 92 -8.4560 2.00000 93 -8.2182 2.00000 94 -8.1904 2.00000 95 -8.1427 2.00000 96 -8.0312 2.00000 97 -8.0008 2.00000 98 -7.9089 2.00000 99 -7.8685 2.00000 100 -7.8292 2.00000 101 -7.6674 2.00000 102 -7.6578 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3.86997 2.20567 15.16248 0.176145 0.886944 0.405833 3.33844 7.67779 15.38849 0.239697 1.004002 0.378727 0.70534 0.92401 19.82385 0.015024 0.015793 -0.000127 0.70659 7.01185 22.70581 -0.542700 -0.788610 1.170546 4.31058 5.87431 19.82385 0.015024 0.015793 -0.000127 4.31182 2.06156 22.70581 -0.542700 -0.788610 1.170546 1.86547 9.78937 20.10639 0.196217 -0.123780 -0.223295 1.84672 8.02091 22.42219 1.259220 0.563443 0.670580 5.47071 4.83908 20.10639 0.196217 -0.123780 -0.223295 5.45196 3.07061 22.42219 1.259220 0.563443 0.670580 0.96947 4.95174 20.03948 -0.096153 -0.055311 -0.173704 0.99271 2.95517 22.48560 -2.358946 0.833671 1.236200 4.57471 0.00145 20.03948 -0.096153 -0.055311 -0.173704 4.59795 7.90546 22.48560 -2.358946 0.833671 1.236200 1.54525 6.11972 20.93556 -0.524853 2.095812 0.725592 1.53622 1.77281 21.58015 0.011456 0.594526 0.156666 5.15048 1.16943 20.93556 -0.524853 2.095812 0.725592 5.14146 6.72311 21.58015 0.011456 0.594526 0.156666 2.37727 5.22750 23.52201 -0.110968 0.015427 0.426496 2.36636 2.69190 19.02815 0.016866 0.001889 0.062094 5.98250 0.27721 23.52201 -0.110968 0.015427 0.426496 5.97159 7.64220 19.02815 0.016866 0.001889 0.062094 0.35150 0.21672 23.55880 1.190759 0.129249 1.209007 0.37377 7.70457 18.98019 -0.178722 0.050296 0.152801 3.95673 5.16701 23.55880 1.190759 0.129249 1.209007 3.97901 2.75427 18.98019 -0.178722 0.050296 0.152801 ----------------------------------------------------------------------------------- total drift: 0.037059 0.002718 -0.097755 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -499.1013477026 eV energy without entropy= -499.0321419962 energy(sigma->0) = -499.06674485 d Force =-0.1000156E+01[-0.372E+01, 0.172E+01] d Energy =-0.1490558E+01 0.490E+00 d Force = 0.1546460E+03[ 0.146E+03, 0.164E+03] d Ewald = 0.1546552E+03-0.913E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.490558 1 .order 1.000156 -1.717005 3.717317 (g-gl).g = 0.172E+01 g.g = 0.172E+01 gl.gl = 0.000E+00 g(Force) = 0.172E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.22234 (harmonic = 0.31596) maximal distance =0.01185611 next E = -500.777392 (d E = -0.18549) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9551195E+00 (-0.1691906E+02) number of electron 319.9999989 magnetization augmentation part 24.2070759 magnetization free energy = -0.495096485636E+03 energy without entropy= -0.495042498221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1086685E+01 (-0.1014030E+01) number of electron 319.9999989 magnetization augmentation part 24.6090839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8836 0.8836 free energy = -0.496183170419E+03 energy without entropy= -0.496176508439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1926390E+01 (-0.2037626E+00) number of electron 319.9999988 magnetization augmentation part 23.6227244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 1.0959 0.2266 free energy = -0.498109560575E+03 energy without entropy= -0.498078374780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2688308E+01 (-0.4035878E+00) number of electron 319.9999990 magnetization augmentation part 24.3918316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8602 1.5621 0.8153 0.2033 free energy = -0.495421252267E+03 energy without entropy= -0.495361528809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3698663E-01 (-0.5389777E-01) number of electron 319.9999989 magnetization augmentation part 24.2113707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8963 1.9133 1.0203 0.4533 0.1983 free energy = -0.495458238898E+03 energy without entropy= -0.495405556325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1985137E+00 (-0.1372544E+00) number of electron 319.9999989 magnetization augmentation part 24.2148999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8066 2.0877 1.0847 0.5191 0.1964 0.1450 free energy = -0.495656752574E+03 energy without entropy= -0.495629151032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2312442E+00 (-0.8161634E-02) number of electron 319.9999989 magnetization augmentation part 24.2225608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7387 2.0736 1.1375 0.6389 0.2006 0.1908 0.1908 free energy = -0.495425508375E+03 energy without entropy= -0.495360494575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2533570E-01 (-0.1149947E-01) number of electron 319.9999989 magnetization augmentation part 24.3427127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7763 2.2590 1.1360 0.7174 0.7174 0.1896 0.2073 0.2073 free energy = -0.495400172675E+03 energy without entropy= -0.495335026776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2183003E-01 (-0.2876361E-01) number of electron 319.9999989 magnetization augmentation part 24.2172337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 2.2517 1.1401 0.7263 0.7263 0.1949 0.2077 0.2077 0.0772 free energy = -0.495422002701E+03 energy without entropy= -0.495360476150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7750424E-02 (-0.5083047E-03) number of electron 319.9999989 magnetization augmentation part 24.2181866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 2.3212 1.3737 0.8348 0.8348 0.2494 0.2494 0.2812 0.2074 0.1652 free energy = -0.495414252276E+03 energy without entropy= -0.495348103061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.4461796E-02 (-0.5283698E-02) number of electron 319.9999989 magnetization augmentation part 24.2245179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7461 2.3985 1.6269 0.9222 0.9222 0.4001 0.4001 0.2218 0.2218 0.1996 0.1473 free energy = -0.495418714072E+03 energy without entropy= -0.495359785289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2373062E-01 (-0.1494597E-01) number of electron 319.9999989 magnetization augmentation part 24.2701548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 2.6188 1.9790 1.0103 1.0103 0.7122 0.3568 0.3568 0.2185 0.2185 0.1965 0.1424 free energy = -0.495394983457E+03 energy without entropy= -0.495323033127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5684676E-02 (-0.3117386E-02) number of electron 319.9999989 magnetization augmentation part 24.3621421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 2.5998 1.4265 1.4265 0.9976 0.6530 0.3952 0.3952 0.3767 0.2167 0.2167 0.1968 0.1434 free energy = -0.495400668133E+03 energy without entropy= -0.495336078483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5624772E-02 (-0.2693651E-03) number of electron 319.9999989 magnetization augmentation part 24.2578836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.5944 1.5660 1.3489 0.9775 0.6241 0.5381 0.3905 0.3905 0.2188 0.2188 0.1430 0.2017 0.1890 free energy = -0.495395043361E+03 energy without entropy= -0.495324027144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2111549E-02 (-0.3200276E-03) number of electron 319.9999989 magnetization augmentation part 24.2735068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7447 2.6240 1.7637 1.3601 0.9216 0.7933 0.7933 0.4104 0.4104 0.2865 0.2865 0.2188 0.2188 0.1959 0.1431 free energy = -0.495392931812E+03 energy without entropy= -0.495320574120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3472406E-03 (-0.7414569E-04) number of electron 319.9999989 magnetization augmentation part 24.2936713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8086 2.5225 1.8186 1.8186 1.0216 1.0216 0.8701 0.8701 0.4023 0.4023 0.3350 0.2186 0.2186 0.2703 0.1959 0.1431 free energy = -0.495392584572E+03 energy without entropy= -0.495320128082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4905344E-04 (-0.1500994E-03) number of electron 319.9999989 magnetization augmentation part 24.2947156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8250 2.4221 2.0716 2.0716 1.0733 1.0733 0.9070 0.6838 0.6838 0.4094 0.4094 0.3495 0.2185 0.2185 0.2696 0.1959 0.1431 free energy = -0.495392633625E+03 energy without entropy= -0.495319897705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1606628E-04 (-0.1533700E-04) number of electron 319.9999989 magnetization augmentation part 24.2846251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8231 2.4982 2.0410 2.0410 1.1685 1.1685 0.7740 0.7740 0.6970 0.6195 0.4086 0.4086 0.3496 0.2185 0.2185 0.2685 0.1959 0.1431 free energy = -0.495392649691E+03 energy without entropy= -0.495319574049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5266716E-04 (-0.3389768E-05) number of electron 319.9999989 magnetization augmentation part 24.2908024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 2.4519 2.2927 2.2927 1.2587 1.2587 0.9177 0.9177 0.7506 0.7506 0.6433 0.4086 0.4086 0.3520 0.2185 0.2185 0.2682 0.1959 0.1431 free energy = -0.495392597024E+03 energy without entropy= -0.495319648798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3068547E-04 (-0.1700626E-05) number of electron 319.9999989 magnetization augmentation part 24.2929807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 2.7794 1.8981 1.8981 1.5600 1.5600 1.0258 1.0258 0.7703 0.7703 0.7018 0.7018 0.4087 0.4087 0.3515 0.2185 0.2185 0.2682 0.1959 0.1431 free energy = -0.495392627710E+03 energy without entropy= -0.495319812986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2151042E-04 (-0.4118071E-06) number of electron 319.9999989 magnetization augmentation part 24.2922257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 2.6115 2.4749 2.4749 1.7431 1.1865 1.0824 1.0824 0.8447 0.8447 0.7098 0.6765 0.6765 0.4087 0.4087 0.3517 0.2185 0.2185 0.2682 0.1959 0.1431 free energy = -0.495392649220E+03 energy without entropy= -0.495319762506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1434859E-04 (-0.2344856E-06) number of electron 319.9999989 magnetization augmentation part 24.2913986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 3.2280 2.4745 2.4745 1.7878 1.2987 1.0941 1.0941 1.1148 0.8092 0.8092 0.7317 0.7317 0.7112 0.4087 0.4087 0.3517 0.2185 0.2185 0.2682 0.1959 0.1431 free energy = -0.495392663569E+03 energy without entropy= -0.495319775367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1262996E-04 (-0.5235442E-06) number of electron 319.9999989 magnetization augmentation part 24.2909577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 2.8409 2.8409 2.4160 2.4160 1.3203 1.3203 1.1198 1.1198 0.8234 0.8234 0.7226 0.7226 0.7664 0.7040 0.4087 0.4087 0.3517 0.2185 0.2185 0.2682 0.1959 0.1431 free energy = -0.495392676199E+03 energy without entropy= -0.495319791728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3672911E-05 (-0.7472273E-07) number of electron 319.9999989 magnetization augmentation part 24.2909577 magnetization free energy = -0.495392679872E+03 energy without entropy= -0.495319816947E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1753 2 -41.1753 3 -44.6548 4 -44.6548 5 -99.4291 6 -96.5124 7 -99.4291 8 -96.5126 9 -79.1655 10 -76.4296 11 -79.1655 12 -76.4298 13 -79.1882 14 -76.3224 15 -79.1882 16 -76.3222 17 -78.8570 18 -76.5142 19 -78.8570 20 -76.5141 21 -79.0531 22 -76.5151 23 -79.0531 24 -76.5152 25 -78.1920 26 -76.8102 27 -78.1920 28 -76.8103 29 -78.2673 30 -76.5743 31 -78.2673 32 -76.5743 33 -77.7955 34 -77.3231 35 -77.7955 36 -77.3231 37 -80.5072 38 -82.0723 39 -80.5072 40 -82.0723 41 -80.2928 42 -81.2336 43 -80.2928 44 -81.2336 45 -81.9195 46 -79.8635 47 -81.9195 48 -79.8635 49 -42.0349 50 -40.0839 51 -42.0349 52 -40.0839 53 -41.8324 54 -40.2088 55 -41.8324 56 -40.2089 57 -41.7979 58 -39.9409 59 -41.7979 60 -39.9409 61 -42.0981 62 -40.0532 63 -42.0981 64 -40.0532 65 -41.8111 66 -40.5507 67 -41.8112 68 -40.5507 69 -41.0200 70 -41.2950 71 -41.0200 72 -41.2950 73 -43.6228 74 -45.5160 75 -43.6228 76 -45.5160 77 -43.4595 78 -45.4508 79 -43.4595 80 -45.4508 81 -43.4106 82 -45.0748 83 -43.4106 84 -45.0748 85 -44.1553 86 -44.3678 87 -44.1553 88 -44.3678 89 -45.4799 90 -43.2522 91 -45.4799 92 -43.2522 93 -45.5513 94 -43.1324 95 -45.5513 96 -43.1324 E-fermi : -2.4978 XC(G=0): -4.4344 alpha+bet : -3.1374 Fermi energy: -2.4977713241 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8203 2.00000 2 -27.8087 2.00000 3 -26.7058 2.00000 4 -26.6714 2.00000 5 -26.4951 2.00000 6 -26.4680 2.00000 7 -25.8502 2.00000 8 -25.8454 2.00000 9 -25.1324 2.00000 10 -25.0916 2.00000 11 -24.9344 2.00000 12 -24.9248 2.00000 13 -24.9211 2.00000 14 -24.9061 2.00000 15 -24.4626 2.00000 16 -24.4471 2.00000 17 -23.7139 2.00000 18 -23.6958 2.00000 19 -23.6860 2.00000 20 -23.6702 2.00000 21 -23.5954 2.00000 22 -23.5785 2.00000 23 -22.9786 2.00000 24 -22.8981 2.00000 25 -22.8726 2.00000 26 -22.8388 2.00000 27 -22.4453 2.00000 28 -22.4344 2.00000 29 -21.9634 2.00000 30 -21.9511 2.00000 31 -21.5328 2.00000 32 -21.4482 2.00000 33 -21.2896 2.00000 34 -21.2333 2.00000 35 -20.7829 2.00000 36 -20.7825 2.00000 37 -20.7195 2.00000 38 -20.7186 2.00000 39 -20.7021 2.00000 40 -20.5757 2.00000 41 -14.6288 2.00000 42 -14.5636 2.00000 43 -14.4139 2.00000 44 -14.3727 2.00000 45 -14.0530 2.00000 46 -13.8088 2.00000 47 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289778 Edisp (eV): -4.96229 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77306.99871 77434.82825-83659.37083 -330.12190 1118.33018 389.06109 Hartree 82239.73901 82539.41119-76444.27529 -172.61923 513.91699 196.51902 E(xc) -1468.07144 -1469.76361 -1470.28378 -0.98604 3.47930 0.88068 Local ************************155827.83817 463.35383 -1471.13315 -532.37428 n-local -845.93186 -844.65847 -848.68468 0.33748 4.95052 1.42018 augment 207.55986 213.64411 214.69946 2.51191 -10.72572 -3.57822 Kinetic 6069.22883 6154.97155 6172.27182 36.44683 -158.80352 -52.17157 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81315 -6.97516 -6.23999 0.03246 0.14359 -0.01890 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0.188E-02 -.693E+02 -.724E+01 -.228E+03 0.759E+02 0.778E+01 0.233E+03 -.672E+01 -.490E+00 -.466E+01 -.234E-03 -.187E-04 -.456E-03 -.398E+02 0.524E+01 -.305E+02 0.462E+02 -.572E+01 0.258E+02 -.635E+01 0.478E+00 0.455E+01 0.167E-04 -.839E-05 0.190E-02 -.693E+02 -.724E+01 -.228E+03 0.759E+02 0.778E+01 0.233E+03 -.672E+01 -.490E+00 -.466E+01 -.235E-03 -.193E-04 -.457E-03 -.398E+02 0.524E+01 -.305E+02 0.462E+02 -.572E+01 0.258E+02 -.635E+01 0.478E+00 0.455E+01 0.192E-04 -.328E-07 0.190E-02 ----------------------------------------------------------------------------------------------- 0.622E+02 -.103E+02 -.133E+03 -.142E-13 0.109E-12 -.320E-13 -.622E+02 0.103E+02 0.133E+03 -.466E-02 0.898E-02 0.466E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00071 -0.00006 15.28477 -0.031364 -0.005714 -0.888843 3.60452 4.95024 15.28477 -0.031364 -0.005714 -0.888843 6.76754 8.91178 21.26263 -0.074398 0.144584 -0.984071 3.16231 3.96149 21.26263 -0.074398 0.144584 -0.984071 3.21914 8.12638 18.22409 -0.031935 0.047383 -0.044473 3.98211 1.77527 12.33741 0.196220 0.157716 -0.284269 6.82437 3.17609 18.22409 -0.031935 0.047383 -0.044473 0.37687 6.72557 12.33741 0.196220 0.157716 -0.284269 0.67993 2.16826 18.54590 0.042068 -0.000522 0.380818 6.53312 7.73236 12.05123 0.226086 -0.083639 0.137787 4.28517 7.11856 18.54590 0.042068 -0.000522 0.380818 2.92788 2.78207 12.05123 0.226086 -0.083639 0.137787 3.17986 9.15082 19.31980 0.003568 0.104483 0.384579 4.03151 0.75310 11.27954 0.028074 0.244662 0.271322 6.78510 4.20053 19.31980 0.003568 0.104483 0.384579 0.42628 5.70339 11.27954 0.028074 0.244662 0.271322 3.53647 8.77057 16.93046 0.074328 0.028788 0.211071 3.67264 1.12308 13.68118 0.093406 0.003867 0.383382 7.14171 3.82027 16.93046 0.074328 0.028788 0.211071 0.06740 6.07338 13.68118 0.093406 0.003867 0.383382 1.89686 7.44704 18.12894 -0.045626 0.032484 0.391209 5.32312 2.45950 12.46824 -0.475389 -0.186939 0.203888 5.50210 2.49675 18.12894 -0.045626 0.032484 0.391209 1.71788 7.40979 12.46824 -0.475389 -0.186939 0.203888 1.58877 0.70790 16.39233 0.070005 -0.090491 0.188462 5.62222 9.19375 14.20580 0.058477 -0.126705 0.118825 5.19401 5.65820 16.39233 0.070005 -0.090491 0.188462 2.01698 4.24346 14.20580 0.058477 -0.126705 0.118825 2.37536 5.00164 16.96279 0.026957 -0.165864 0.347956 4.83313 4.89838 13.63717 0.066812 -0.207398 0.310669 5.98059 0.05135 16.96279 0.026957 -0.165864 0.347956 1.22789 9.84867 13.63717 0.066812 -0.207398 0.310669 0.40163 7.92886 15.79860 -0.195469 -0.090173 0.078064 6.81006 1.97317 14.80508 -0.273855 -0.132298 0.107976 4.00687 2.97857 15.79860 -0.195469 -0.090173 0.078064 3.20483 6.92346 14.80508 -0.273855 -0.132298 0.107976 1.05804 0.31424 20.53809 -0.082766 0.091515 0.366518 1.06244 7.60579 22.02252 0.112617 0.086369 0.143118 4.66327 5.26454 20.53809 -0.082766 0.091515 0.366518 4.66767 2.65549 22.02252 0.112617 0.086369 0.143118 1.77130 5.28731 20.52990 0.166373 -0.411426 0.235047 1.76865 2.63830 22.03188 0.250819 -0.062972 0.198686 5.37654 0.33701 20.52990 0.166373 -0.411426 0.235047 5.37388 7.58859 22.03188 0.250819 -0.062972 0.198686 3.18485 5.10986 22.98448 -0.032666 0.038171 -0.128524 3.18258 2.81251 19.57268 0.044265 0.018643 0.303028 6.79009 0.15956 22.98448 -0.032666 0.038171 -0.128524 6.78781 7.76281 19.57268 0.044265 0.018643 0.303028 1.35999 1.22554 17.19323 0.066610 -0.005237 -0.053205 5.85137 8.67210 13.39072 -0.094087 0.021082 -0.033336 4.96522 6.17584 17.19323 0.066610 -0.005237 -0.053205 2.24614 3.72180 13.39072 -0.094087 0.021082 -0.033336 2.33411 0.09809 16.61001 -0.104877 0.144370 -0.149945 4.87519 9.80407 13.97686 -0.039299 0.071498 -0.141527 5.93935 5.04839 16.61001 -0.104877 0.144370 -0.149945 1.26995 4.85378 13.97686 -0.039299 0.071498 -0.141527 1.51710 4.51941 16.87492 0.111558 0.069254 -0.173842 5.69569 5.38304 13.71120 0.028851 0.077742 -0.191530 5.12234 9.46970 16.87492 0.111558 0.069254 -0.173842 2.09046 0.43275 13.71120 0.028851 0.077742 -0.191530 2.18486 5.81849 17.46977 -0.068894 0.041720 -0.101250 5.02560 4.07995 13.11557 -0.047733 0.102008 -0.105233 5.79010 0.86820 17.46977 -0.068894 0.041720 -0.101250 1.42036 9.03025 13.11557 -0.047733 0.102008 -0.105233 0.98797 7.66275 16.52904 0.082021 -0.083680 -0.113270 6.22031 2.23840 14.05187 0.179050 -0.095205 -0.146787 4.59320 2.71246 16.52904 0.082021 -0.083680 -0.113270 2.61508 7.18870 14.05187 0.179050 -0.095205 -0.146787 0.26570 7.16607 15.17968 0.032308 0.060273 -0.224637 6.94431 2.73071 15.40165 0.037547 0.112327 -0.216956 3.87094 2.21577 15.17968 0.032308 0.060273 -0.224637 3.33907 7.68101 15.40165 0.037547 0.112327 -0.216956 0.70612 0.92208 19.83075 -0.052133 0.129521 -0.246384 0.70639 7.00182 22.71395 -0.125301 0.014601 0.131916 4.31135 5.87237 19.83075 -0.052133 0.129521 -0.246384 4.31163 2.05152 22.71395 -0.125301 0.014601 0.131916 1.86086 9.79179 20.11373 0.231722 -0.128622 -0.272504 1.85669 8.02687 22.43073 0.079054 -0.006929 -0.013976 5.46610 4.84150 20.11373 0.231722 -0.128622 -0.272504 5.46193 3.07658 22.43073 0.079054 -0.006929 -0.013976 0.97158 4.95376 20.04694 -0.210539 -0.107710 -0.291170 0.97675 2.96370 22.49674 -0.194213 -0.014984 0.059082 4.57682 0.00346 20.04694 -0.210539 -0.107710 -0.291170 4.58199 7.91399 22.49674 -0.194213 -0.014984 0.059082 1.54085 6.13425 20.95131 -0.060802 0.271012 -0.099635 1.53885 1.78001 21.59029 -0.097284 -0.133090 -0.247699 5.14609 1.18395 20.95131 -0.060802 0.271012 -0.099635 5.14408 6.73031 21.59029 -0.097284 -0.133090 -0.247699 2.36938 5.22848 23.51737 0.091842 -0.006232 0.245085 2.36696 2.69175 19.03189 -0.108452 -0.012470 -0.140221 5.97462 0.27819 23.51737 0.091842 -0.006232 0.245085 5.97219 7.64205 19.03189 -0.108452 -0.012470 -0.140221 0.36690 0.21633 23.56098 -0.045148 0.034933 0.252192 0.37185 7.70432 18.98579 0.091593 0.009293 -0.157396 3.97214 5.16662 23.56098 -0.045148 0.034933 0.252192 3.97709 2.75403 18.98579 0.091593 0.009293 -0.157396 ----------------------------------------------------------------------------------- total drift: 0.018908 0.021490 0.017990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.3549683903 eV energy without entropy= -500.2821054656 energy(sigma->0) = -500.31853693 d Force = 0.1270863E+01[-0.349E+00, 0.289E+01] d Energy = 0.1253621E+01 0.172E-01 d Force =-0.1187018E+03[-0.124E+03,-0.113E+03] d Ewald =-0.1187068E+03 0.502E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1699969E-01 (-0.1970803E+00) number of electron 319.9999991 magnetization augmentation part 24.3296959 magnetization free energy = -0.495409675889E+03 energy without entropy= -0.495339140803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1289110E+00 (-0.1889675E-01) number of electron 319.9999991 magnetization augmentation part 24.1433812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2551 0.2551 free energy = -0.495538586847E+03 energy without entropy= -0.495467132152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1224308E+00 (-0.1461345E-01) number of electron 319.9999991 magnetization augmentation part 24.3513771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5861 1.0014 0.1707 free energy = -0.495416156004E+03 energy without entropy= -0.495346720286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3380150E-01 (-0.9060120E-02) number of electron 319.9999991 magnetization augmentation part 24.2163322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5045 1.2168 0.1925 0.1040 free energy = -0.495449957503E+03 energy without entropy= -0.495396981177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.6351111E-02 (-0.3927787E-01) number of electron 319.9999991 magnetization augmentation part 24.2215824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4577 1.4053 0.2392 0.1344 0.0519 free energy = -0.495456308614E+03 energy without entropy= -0.495412062116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4339802E-01 (-0.7337224E-02) number of electron 319.9999991 magnetization augmentation part 24.2741962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4769 1.5160 0.4122 0.2647 0.1407 0.0511 free energy = -0.495412910599E+03 energy without entropy= -0.495341739507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5284925E-03 (-0.5945627E-03) number of electron 319.9999991 magnetization augmentation part 24.2952361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5957 1.9031 0.8966 0.3204 0.2610 0.1422 0.0510 free energy = -0.495412382107E+03 energy without entropy= -0.495339100979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1152369E-02 (-0.5826060E-03) number of electron 319.9999991 magnetization augmentation part 24.3269929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 1.8588 0.9042 0.9042 0.2622 0.2622 0.1413 0.0509 free energy = -0.495413534475E+03 energy without entropy= -0.495343413003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1561675E-02 (-0.1479771E-03) number of electron 319.9999991 magnetization augmentation part 24.2513527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6495 2.2634 1.0481 0.9232 0.0509 0.3022 0.1403 0.2508 0.2171 free energy = -0.495415096150E+03 energy without entropy= -0.495343045176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2371767E-02 (-0.6314267E-04) number of electron 319.9999991 magnetization augmentation part 24.2760449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 2.3975 1.2671 1.0005 0.0509 0.3081 0.3081 0.1406 0.2465 0.2465 free energy = -0.495412724383E+03 energy without entropy= -0.495340312418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3472808E-03 (-0.5293987E-04) number of electron 319.9999991 magnetization augmentation part 24.2820856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 2.6490 1.5734 1.0357 0.6765 0.4028 0.0509 0.1406 0.2628 0.2414 0.2414 free energy = -0.495412377102E+03 energy without entropy= -0.495339444535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2010258E-03 (-0.6585719E-05) number of electron 319.9999991 magnetization augmentation part 24.2965792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7562 2.5480 1.7306 1.0396 0.8338 0.8338 0.3930 0.0509 0.1406 0.2663 0.2404 0.2404 free energy = -0.495412176076E+03 energy without entropy= -0.495339508951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1491816E-04 (-0.1705689E-05) number of electron 319.9999991 magnetization augmentation part 24.2910199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7603 2.5387 1.7436 1.1373 0.8504 0.8504 0.6616 0.4032 0.0509 0.1406 0.2652 0.2407 0.2407 free energy = -0.495412190994E+03 energy without entropy= -0.495339399263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1556730E-04 (-0.4396583E-06) number of electron 319.9999991 magnetization augmentation part 24.2948737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7943 2.5059 1.7678 1.4089 0.9728 0.8810 0.8810 0.5620 0.4090 0.0509 0.1406 0.2649 0.2408 0.2408 free energy = -0.495412175427E+03 energy without entropy= -0.495339522208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8603311E-06 (-0.1947151E-06) number of electron 319.9999991 magnetization augmentation part 24.2948737 magnetization free energy = -0.495412176288E+03 energy without entropy= -0.495339526200E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1620 2 -41.1620 3 -44.6569 4 -44.6569 5 -99.4222 6 -96.4987 7 -99.4222 8 -96.4985 9 -79.1428 10 -76.4298 11 -79.1428 12 -76.4299 13 -79.1180 14 -76.3168 15 -79.1180 16 -76.3167 17 -78.9244 18 -76.4691 19 -78.9244 20 -76.4689 21 -79.0543 22 -76.4899 23 -79.0543 24 -76.4899 25 -78.1912 26 -76.7929 27 -78.1912 28 -76.7929 29 -78.2685 30 -76.5610 31 -78.2685 32 -76.5610 33 -77.7779 34 -77.3202 35 -77.7779 36 -77.3202 37 -80.4940 38 -82.0810 39 -80.4940 40 -82.0810 41 -80.2896 42 -81.2352 43 -80.2896 44 -81.2352 45 -81.9250 46 -79.8642 47 -81.9250 48 -79.8642 49 -42.0487 50 -40.0329 51 -42.0488 52 -40.0330 53 -41.8531 54 -40.1740 55 -41.8531 56 -40.1739 57 -41.8162 58 -39.9095 59 -41.8162 60 -39.9096 61 -42.1148 62 -40.0129 63 -42.1148 64 -40.0129 65 -41.8425 66 -40.4971 67 -41.8425 68 -40.4971 69 -40.9476 70 -41.3358 71 -40.9476 72 -41.3358 73 -43.5971 74 -45.5706 75 -43.5971 76 -45.5706 77 -43.4145 78 -45.5128 79 -43.4145 80 -45.5128 81 -43.3731 82 -45.1491 83 -43.3731 84 -45.1491 85 -44.2080 86 -44.3349 87 -44.2080 88 -44.3349 89 -45.4997 90 -43.2375 91 -45.4997 92 -43.2375 93 -45.6024 94 -43.1203 95 -45.6024 96 -43.1203 E-fermi : -2.4920 XC(G=0): -4.4356 alpha+bet : -3.1374 Fermi energy: -2.4920317427 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8220 2.00000 2 -27.8105 2.00000 3 -26.7411 2.00000 4 -26.7090 2.00000 5 -26.5189 2.00000 6 -26.4938 2.00000 7 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0.334E-04 0.171E-03 0.266E-02 0.169E+02 -.570E+02 -.163E+03 -.189E+02 0.648E+02 0.166E+03 0.185E+01 -.740E+01 -.360E+01 -.110E-03 0.588E-04 0.311E-02 0.112E+02 0.549E+02 -.134E+03 -.128E+02 -.616E+02 0.130E+03 0.157E+01 0.664E+01 0.348E+01 0.348E-04 0.173E-03 0.265E-02 0.706E+02 -.114E+02 -.224E+03 -.773E+02 0.123E+02 0.229E+03 0.680E+01 -.970E+00 -.420E+01 -.605E-04 0.211E-03 0.172E-03 0.408E+02 0.745E+01 -.306E+02 -.475E+02 -.846E+01 0.262E+02 0.661E+01 0.980E+00 0.426E+01 -.157E-04 0.403E-04 0.294E-02 0.706E+02 -.114E+02 -.224E+03 -.773E+02 0.123E+02 0.229E+03 0.680E+01 -.970E+00 -.420E+01 -.595E-04 0.208E-03 0.173E-03 0.408E+02 0.745E+01 -.306E+02 -.475E+02 -.846E+01 0.262E+02 0.661E+01 0.980E+00 0.426E+01 -.229E-06 0.435E-05 0.286E-02 -.696E+02 -.722E+01 -.228E+03 0.765E+02 0.777E+01 0.233E+03 -.681E+01 -.492E+00 -.472E+01 -.256E-03 -.100E-04 0.119E-03 -.396E+02 0.523E+01 -.305E+02 0.460E+02 -.571E+01 0.258E+02 -.632E+01 0.477E+00 0.454E+01 0.541E-04 -.335E-04 0.288E-02 -.696E+02 -.722E+01 -.228E+03 0.765E+02 0.777E+01 0.233E+03 -.681E+01 -.492E+00 -.472E+01 -.256E-03 -.700E-05 0.117E-03 -.396E+02 0.523E+01 -.305E+02 0.460E+02 -.571E+01 0.258E+02 -.632E+01 0.477E+00 0.454E+01 0.536E-04 0.680E-05 0.297E-02 ----------------------------------------------------------------------------------------------- 0.608E+02 -.111E+02 -.137E+03 -.689E-12 -.702E-13 -.439E-11 -.607E+02 0.111E+02 0.136E+03 -.396E-02 0.586E-02 0.741E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00098 -0.00008 15.28091 -0.024969 -0.007083 -0.846366 3.60425 4.95022 15.28091 -0.024969 -0.007083 -0.846366 6.76708 8.91226 21.25815 -0.070053 0.152596 -0.936966 3.16184 3.96196 21.25815 -0.070053 0.152596 -0.936966 3.21890 8.12612 18.21765 -0.033508 0.048959 0.624677 3.97886 1.77594 12.33312 0.420043 0.102585 0.034813 6.82414 3.17582 18.21765 -0.033508 0.048959 0.624677 0.37363 6.72623 12.33312 0.420043 0.102585 0.034813 0.67989 2.16847 18.54811 0.021237 0.022401 0.313507 6.53413 7.73217 12.05171 0.124424 0.007006 0.115477 4.28513 7.11876 18.54811 0.021237 0.022401 0.313507 2.92890 2.78187 12.05171 0.124424 0.007006 0.115477 3.17986 9.15219 19.32298 0.013703 -0.028259 0.188199 4.03186 0.75298 11.27988 0.032568 0.198449 0.221101 6.78509 4.20190 19.32298 0.013703 -0.028259 0.188199 0.42662 5.70328 11.27988 0.032568 0.198449 0.221101 3.53627 8.76955 16.93415 0.140137 0.156007 -0.105248 3.67232 1.12148 13.68565 0.120598 0.095702 0.186779 7.14151 3.81926 16.93415 0.140137 0.156007 -0.105248 0.06709 6.07178 13.68565 0.120598 0.095702 0.186779 1.89742 7.44763 18.13121 -0.084748 0.009377 0.335055 5.32615 2.46115 12.46868 -0.635098 -0.258088 0.185950 5.50265 2.49733 18.13121 -0.084748 0.009377 0.335055 1.72091 7.41144 12.46868 -0.635098 -0.258088 0.185950 1.58889 0.70794 16.39342 0.065984 -0.123149 0.115216 5.62230 9.19412 14.20778 0.062252 -0.200125 -0.026161 5.19413 5.65824 16.39342 0.065984 -0.123149 0.115216 2.01706 4.24382 14.20778 0.062252 -0.200125 -0.026161 2.37515 5.00139 16.96457 0.049232 -0.213462 0.302052 4.83259 4.89842 13.63914 0.116195 -0.265257 0.244292 5.98039 0.05109 16.96457 0.049232 -0.213462 0.302052 1.22735 9.84872 13.63914 0.116195 -0.265257 0.244292 0.40198 7.92952 15.80116 -0.314500 -0.155977 -0.138250 6.81018 1.97305 14.80768 -0.378940 -0.177353 -0.070743 4.00721 2.97922 15.80116 -0.314500 -0.155977 -0.138250 3.20495 6.92335 14.80768 -0.378940 -0.177353 -0.070743 1.05785 0.31463 20.53907 -0.067704 0.107183 0.326714 1.06391 7.60523 22.02592 0.017425 0.123498 -0.033373 4.66308 5.26492 20.53907 -0.067704 0.107183 0.326714 4.66914 2.65494 22.02592 0.017425 0.123498 -0.033373 1.77059 5.28838 20.53211 0.181550 -0.605355 0.125682 1.76694 2.63916 22.03448 0.447011 -0.227672 0.026543 5.37583 0.33809 20.53211 0.181550 -0.605355 0.125682 5.37218 7.58945 22.03448 0.447011 -0.227672 0.026543 3.18574 5.11050 22.98651 -0.126389 0.014665 -0.259042 3.18260 2.81258 19.57373 0.057969 0.004978 0.236401 6.79098 0.16020 22.98651 -0.126389 0.014665 -0.259042 6.78784 7.76288 19.57373 0.057969 0.004978 0.236401 1.36034 1.22531 17.19259 0.056003 0.027110 0.013664 5.85135 8.67121 13.38907 -0.113818 0.088451 0.087439 4.96558 6.17561 17.19259 0.056003 0.027110 0.013664 2.24612 3.72092 13.38907 -0.113818 0.088451 0.087439 2.33390 0.09841 16.60949 -0.105334 0.153070 -0.144080 4.87496 9.80436 13.97619 -0.035609 0.077318 -0.128105 5.93913 5.04870 16.60949 -0.105334 0.153070 -0.144080 1.26973 4.85406 13.97619 -0.035609 0.077318 -0.128105 1.51745 4.51961 16.87424 0.122362 0.078560 -0.171689 5.69622 5.38355 13.71042 0.016924 0.074084 -0.181552 5.12269 9.46991 16.87424 0.122362 0.078560 -0.171689 2.09098 0.43325 13.71042 0.016924 0.074084 -0.181552 2.18476 5.81819 17.46906 -0.086339 0.084786 -0.069175 5.02570 4.07945 13.11453 -0.068641 0.156153 -0.063687 5.78999 0.86789 17.46906 -0.086339 0.084786 -0.069175 1.42046 9.02974 13.11453 -0.068641 0.156153 -0.063687 0.98746 7.66279 16.52752 0.172061 -0.125712 0.002971 6.21999 2.23858 14.04996 0.249803 -0.133859 -0.053443 4.59270 2.71249 16.52752 0.172061 -0.125712 0.002971 2.61476 7.18887 14.04996 0.249803 -0.133859 -0.053443 0.26560 7.16498 15.17782 0.052060 0.167921 -0.145060 6.94424 2.73036 15.40023 0.057396 0.198313 -0.157029 3.87083 2.21469 15.17782 0.052060 0.167921 -0.145060 3.33900 7.68066 15.40023 0.057396 0.198313 -0.157029 0.70603 0.92229 19.83001 -0.044345 0.116791 -0.219239 0.70641 7.00290 22.71307 -0.161933 -0.061746 0.235407 4.31127 5.87258 19.83001 -0.044345 0.116791 -0.219239 4.31165 2.05260 22.71307 -0.161933 -0.061746 0.235407 1.86136 9.79153 20.11294 0.223614 -0.126579 -0.265704 1.85562 8.02623 22.42981 0.188384 0.044253 0.054649 5.46660 4.84124 20.11294 0.223614 -0.126579 -0.265704 5.46086 3.07593 22.42981 0.188384 0.044253 0.054649 0.97136 4.95354 20.04614 -0.194386 -0.101004 -0.278092 0.97847 2.96278 22.49554 -0.386820 0.061032 0.167759 4.57659 0.00325 20.04614 -0.194386 -0.101004 -0.278092 4.58371 7.91307 22.49554 -0.386820 0.061032 0.167759 1.54132 6.13268 20.94961 -0.104482 0.440289 -0.018874 1.53856 1.77924 21.58920 -0.082298 -0.046602 -0.202115 5.14656 1.18239 20.94961 -0.104482 0.440289 -0.018874 5.14380 6.72953 21.58920 -0.082298 -0.046602 -0.202115 2.37023 5.22838 23.51787 0.070584 -0.003442 0.265377 2.36690 2.69177 19.03149 -0.093902 -0.010151 -0.117767 5.97547 0.27808 23.51787 0.070584 -0.003442 0.265377 5.97213 7.64206 19.03149 -0.093902 -0.010151 -0.117767 0.36524 0.21637 23.56075 0.072754 0.044923 0.344997 0.37206 7.70435 18.98519 0.061543 0.014415 -0.122958 3.97048 5.16667 23.56075 0.072754 0.044923 0.344997 3.97729 2.75405 18.98519 0.061543 0.014415 -0.122958 ----------------------------------------------------------------------------------- total drift: 0.011531 -0.015545 -0.017257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.3741324469 eV energy without entropy= -500.3014823593 energy(sigma->0) = -500.33780740 d Force = 0.1920986E-01[ 0.806E-03, 0.376E-01] d Energy = 0.1916406E-01 0.458E-04 d Force = 0.1331612E+02[ 0.133E+02, 0.134E+02] d Ewald = 0.1331613E+02-0.328E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1384630E+00 (-0.7347327E+01) number of electron 320.0000000 magnetization augmentation part 24.4046713 magnetization free energy = -0.495550638386E+03 energy without entropy= -0.495517067598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.3019354E+01 (-0.4563088E+00) number of electron 320.0000000 magnetization augmentation part 23.5663539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2523 0.2523 free energy = -0.498569991940E+03 energy without entropy= -0.498547467514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2934278E+01 (-0.2657098E+00) number of electron 320.0000000 magnetization augmentation part 24.3592352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 1.1302 0.2004 free energy = -0.495635713571E+03 energy without entropy= -0.495581539859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8264053E-01 (-0.3330236E-01) number of electron 320.0000000 magnetization augmentation part 24.1451396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5352 1.2092 0.2143 0.1822 free energy = -0.495718354103E+03 energy without entropy= -0.495650360972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7697991E-01 (-0.2339867E-01) number of electron 320.0000000 magnetization augmentation part 24.1662539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 1.3801 0.7978 0.1824 0.1824 free energy = -0.495641374198E+03 energy without entropy= -0.495576611693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.5782884E-01 (-0.4103200E-01) number of electron 320.0000000 magnetization augmentation part 24.3729059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6196 1.6039 0.9169 0.2324 0.1723 0.1723 free energy = -0.495699203035E+03 energy without entropy= -0.495660594901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3711297E-01 (-0.1217636E-01) number of electron 320.0000000 magnetization augmentation part 24.3987914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6308 1.8993 0.9398 0.3880 0.1933 0.1933 0.1715 free energy = -0.495662090065E+03 energy without entropy= -0.495628576804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3045500E-01 (-0.5160299E-02) number of electron 320.0000000 magnetization augmentation part 24.1929564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6541 2.1037 0.8958 0.6844 0.3957 0.1835 0.1835 0.1319 free energy = -0.495631635065E+03 energy without entropy= -0.495562978433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1450711E-02 (-0.1553876E-01) number of electron 320.0000000 magnetization augmentation part 24.2249143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 2.2236 0.9257 0.9257 0.3418 0.3418 0.1850 0.1850 0.1143 free energy = -0.495633085776E+03 energy without entropy= -0.495566491221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6545542E-02 (-0.5323752E-02) number of electron 320.0000000 magnetization augmentation part 24.3015517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6353 2.2673 0.9569 0.9569 0.4688 0.2909 0.2909 0.1855 0.1855 0.1150 free energy = -0.495626540234E+03 energy without entropy= -0.495562448862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2770326E-02 (-0.6256962E-03) number of electron 320.0000000 magnetization augmentation part 24.2616158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 2.2995 1.0718 1.0718 0.7163 0.4999 0.2909 0.2909 0.1860 0.1860 0.1144 free energy = -0.495623769908E+03 energy without entropy= -0.495553418099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3175679E-03 (-0.3961687E-03) number of electron 320.0000000 magnetization augmentation part 24.2251962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.3315 1.3554 1.3554 0.6758 0.6758 0.2963 0.2963 0.2968 0.1858 0.1858 0.1144 free energy = -0.495624087476E+03 energy without entropy= -0.495551215912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3487854E-03 (-0.2956400E-04) number of electron 320.0000000 magnetization augmentation part 24.2319713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.2868 1.4243 1.4243 0.7563 0.5817 0.5817 0.3464 0.3022 0.3022 0.1859 0.1859 0.1144 free energy = -0.495623738690E+03 energy without entropy= -0.495550784581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2389560E-03 (-0.9209998E-05) number of electron 320.0000000 magnetization augmentation part 24.2379879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7647 2.2485 1.8760 1.2256 0.9052 0.9052 0.6902 0.6902 0.2983 0.2983 0.3173 0.1859 0.1859 0.1144 free energy = -0.495623499734E+03 energy without entropy= -0.495550983794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6471353E-04 (-0.8439560E-04) number of electron 320.0000000 magnetization augmentation part 24.2376115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 2.3266 2.1879 1.2265 1.2265 0.9609 0.6718 0.6718 0.4036 0.2998 0.2998 0.3192 0.1859 0.1859 0.1144 free energy = -0.495623564448E+03 energy without entropy= -0.495551069628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2441239E-03 (-0.5484289E-04) number of electron 320.0000000 magnetization augmentation part 24.2495003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8170 2.4791 2.2410 1.3289 1.3289 0.9090 0.9090 0.6227 0.6227 0.4117 0.2995 0.2995 0.3164 0.1859 0.1859 0.1144 free energy = -0.495623320324E+03 energy without entropy= -0.495551597470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1572505E-04 (-0.3167784E-05) number of electron 320.0000000 magnetization augmentation part 24.2502112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8250 2.5594 2.3035 1.3721 1.3721 0.9765 0.9765 0.6164 0.5930 0.5930 0.4349 0.2996 0.2996 0.3172 0.1859 0.1859 0.1144 free energy = -0.495623336049E+03 energy without entropy= -0.495551717903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8469793E-05 (-0.3199474E-05) number of electron 320.0000000 magnetization augmentation part 24.2502112 magnetization free energy = -0.495623344519E+03 energy without entropy= -0.495551927489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1014 2 -41.1014 3 -44.5086 4 -44.5086 5 -99.4645 6 -96.4105 7 -99.4645 8 -96.4106 9 -79.1578 10 -76.3778 11 -79.1578 12 -76.3782 13 -79.1110 14 -76.2743 15 -79.1110 16 -76.2745 17 -78.9951 18 -76.2326 19 -78.9952 20 -76.2329 21 -79.1275 22 -76.4559 23 -79.1276 24 -76.4558 25 -78.1512 26 -76.7773 27 -78.1511 28 -76.7773 29 -78.1995 30 -76.5883 31 -78.1995 32 -76.5883 33 -77.6516 34 -77.3668 35 -77.6516 36 -77.3667 37 -80.3789 38 -82.0221 39 -80.3789 40 -82.0221 41 -80.2232 42 -81.0785 43 -80.2231 44 -81.0785 45 -81.8047 46 -79.8784 47 -81.8047 48 -79.8784 49 -42.0895 50 -40.0094 51 -42.0895 52 -40.0094 53 -42.0386 54 -39.9494 55 -42.0386 56 -39.9494 57 -41.8616 58 -39.8033 59 -41.8616 60 -39.8034 61 -42.0864 62 -40.0396 63 -42.0864 64 -40.0395 65 -41.7194 66 -40.5351 67 -41.7195 68 -40.5349 69 -40.7381 70 -41.3419 71 -40.7382 72 -41.3418 73 -43.3103 74 -45.5010 75 -43.3103 76 -45.5010 77 -43.0199 78 -45.5940 79 -43.0199 80 -45.5940 81 -43.0975 82 -44.8466 83 -43.0975 84 -44.8466 85 -43.8925 86 -44.0416 87 -43.8925 88 -44.0416 89 -45.3995 90 -43.0668 91 -45.3995 92 -43.0667 93 -45.4026 94 -42.9986 95 -45.4026 96 -42.9986 E-fermi : -2.4502 XC(G=0): -4.4510 alpha+bet : -3.1374 Fermi energy: -2.4501722228 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8084 2.00000 2 -27.7974 2.00000 3 -26.6750 2.00000 4 -26.6528 2.00000 5 -26.3634 2.00000 6 -26.3470 2.00000 7 -25.5939 2.00000 8 -25.5916 2.00000 9 -24.9102 2.00000 10 -24.9015 2.00000 11 -24.8690 2.00000 12 -24.8333 2.00000 13 -24.6839 2.00000 14 -24.6691 2.00000 15 -24.3867 2.00000 16 -24.3641 2.00000 17 -23.8562 2.00000 18 -23.7916 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-.606E-04 0.163E-01 ----------------------------------------------------------------------------------------------- 0.604E+02 -.182E+02 -.136E+03 0.448E-12 0.344E-12 -.150E-11 -.604E+02 0.181E+02 0.132E+03 -.104E-01 0.459E-01 0.400E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00301 -0.00045 15.23157 0.031239 -0.024635 -0.230502 3.60223 4.94984 15.23157 0.031239 -0.024635 -0.230502 6.76245 8.92033 21.20278 0.024886 0.119273 -0.296634 3.15722 3.97003 21.20278 0.024886 0.119273 -0.296634 3.21665 8.12719 18.21993 0.163391 0.161507 1.163165 3.98440 1.78264 12.31878 0.014314 -0.276223 1.394408 6.82188 3.17689 18.21993 0.163391 0.161507 1.163165 0.37917 6.73293 12.31878 0.014314 -0.276223 1.394408 0.68062 2.17016 18.56925 -0.070487 0.109746 0.156574 6.54304 7.73175 12.05827 -0.245671 0.290423 0.008818 4.28585 7.12046 18.56925 -0.070487 0.109746 0.156574 2.93780 2.78145 12.05827 -0.245671 0.290423 0.008818 3.18042 9.15605 19.34250 -0.024500 -0.134396 -0.081938 4.03447 0.76081 11.29029 0.030790 -0.330291 -0.303484 6.78565 4.20575 19.34250 -0.024500 -0.134396 -0.081938 0.42924 5.71111 11.29029 0.030790 -0.330291 -0.303484 3.54136 8.77231 16.94332 0.055727 0.045494 -0.101565 3.67618 1.11958 13.70983 0.162945 0.295265 -0.537176 7.14660 3.82202 16.94332 0.055727 0.045494 -0.101565 0.07094 6.06987 13.70983 0.162945 0.295265 -0.537176 1.89594 7.45018 18.15344 -0.090997 0.004679 0.198316 5.31089 2.45650 12.47804 0.093335 0.096265 0.167466 5.50117 2.49989 18.15344 -0.090997 0.004679 0.198316 1.70565 7.40679 12.47804 0.093335 0.096265 0.167466 1.59206 0.70296 16.40218 -0.581836 0.209388 -0.360700 5.62518 9.18714 14.21397 -0.413126 0.016207 -0.365791 5.19729 5.65326 16.40218 -0.581836 0.209388 -0.360700 2.01995 4.23684 14.21397 -0.413126 0.016207 -0.365791 2.37645 4.99157 16.98367 0.440454 -0.071700 0.175100 4.83542 4.88756 13.65652 0.424852 -0.135296 -0.013471 5.98168 0.04127 16.98367 0.440454 -0.071700 0.175100 1.23018 9.83785 13.65652 0.424852 -0.135296 -0.013471 0.39017 7.92544 15.80480 -0.183646 -0.183141 0.003714 6.79487 1.96527 14.81429 -0.334046 0.033424 0.019824 3.99541 2.97515 15.80480 -0.183646 -0.183141 0.003714 3.18963 6.91557 14.81429 -0.334046 0.033424 0.019824 1.05433 0.32050 20.55625 0.470230 0.161478 -0.719601 1.07002 7.60833 22.03701 -0.345113 -0.102845 -0.183505 4.65957 5.27079 20.55625 0.470230 0.161478 -0.719601 4.67526 2.65803 22.03701 -0.345113 -0.102845 -0.183505 1.77553 5.26719 20.54545 -0.850966 0.333083 0.064376 1.77924 2.63285 22.04515 -0.269895 -0.358108 0.129160 5.38076 0.31690 20.54545 -0.850966 0.333083 0.064376 5.38447 7.58314 22.04515 -0.269895 -0.358108 0.129160 3.18374 5.11347 22.98321 0.112877 0.062638 0.134899 3.18512 2.81305 19.58741 -0.059312 -0.266256 -0.779368 6.78898 0.16317 22.98321 0.112877 0.062638 0.134899 6.79035 7.76335 19.58741 -0.059312 -0.266256 -0.779368 1.36397 1.22559 17.19081 0.039135 0.099805 0.208206 5.84656 8.67165 13.38667 -0.060274 0.046902 0.156530 4.96920 6.17589 17.19081 0.039135 0.099805 0.208206 2.24132 3.72135 13.38667 -0.060274 0.046902 0.156530 2.32873 0.10591 16.60161 0.428665 -0.242043 0.051827 4.87266 9.80860 13.96843 0.201179 -0.085982 0.050932 5.93396 5.05621 16.60161 0.428665 -0.242043 0.051827 1.26742 4.85831 13.96843 0.201179 -0.085982 0.050932 1.52382 4.52361 16.86462 -0.123771 -0.042595 -0.164653 5.69885 5.38846 13.69999 -0.042832 0.031036 -0.113801 5.12905 9.47391 16.86462 -0.123771 -0.042595 -0.164653 2.09361 0.43817 13.69999 -0.042832 0.031036 -0.113801 2.18079 5.82060 17.46357 -0.117988 0.064064 -0.056796 5.02321 4.08407 13.10805 -0.093852 0.098653 -0.041344 5.78603 0.87031 17.46357 -0.117988 0.064064 -0.056796 1.41798 9.03437 13.10805 -0.093852 0.098653 -0.041344 0.99276 7.65770 16.52205 0.020975 -0.049076 -0.190908 6.22919 2.23367 14.04075 0.168211 -0.121886 -0.079670 4.59800 2.70741 16.52205 0.020975 -0.049076 -0.190908 2.62396 7.18396 14.04075 0.168211 -0.121886 -0.079670 0.26738 7.16795 15.16499 0.057180 0.134110 -0.144119 6.94637 2.73733 15.38850 0.060476 0.034755 -0.244784 3.87261 2.21766 15.16499 0.057180 0.134110 -0.144119 3.34114 7.68763 15.38850 0.060476 0.034755 -0.244784 0.70388 0.92791 19.81816 0.137712 -0.189983 0.301244 0.69976 7.00431 22.71963 -0.060691 0.097623 0.126834 4.30912 5.87820 19.81816 0.137712 -0.189983 0.301244 4.30500 2.05401 22.71963 -0.060691 0.097623 0.126834 1.87248 9.78532 20.09900 -0.364236 0.180712 0.165158 1.85950 8.02571 22.42870 0.394209 0.128723 0.211574 5.47771 4.83502 20.09900 -0.364236 0.180712 0.165158 5.46473 3.07541 22.42870 0.394209 0.128723 0.211574 0.96244 4.94855 20.03163 0.310327 0.009157 0.047232 0.96872 2.96194 22.49810 0.259825 -0.159901 -0.193514 4.56768 -0.00175 20.03163 0.310327 0.009157 0.047232 4.57396 7.91223 22.49810 0.259825 -0.159901 -0.193514 1.53872 6.14522 20.94259 0.208680 -0.445813 -0.365434 1.53411 1.77445 21.57678 0.038194 0.292640 0.003081 5.14396 1.19493 20.94259 0.208680 -0.445813 -0.365434 5.13934 6.72475 21.57678 0.038194 0.292640 0.003081 2.37629 5.22785 23.53073 0.120492 -0.052629 0.113252 2.36276 2.69141 19.02512 0.329327 0.062075 0.289925 5.98152 0.27755 23.53073 0.120492 -0.052629 0.113252 5.96799 7.64170 19.02512 0.329327 0.062075 0.289925 0.36217 0.21839 23.57422 -0.218454 -0.001800 -0.001113 0.37538 7.70505 18.97786 -0.247933 0.055475 0.228255 3.96740 5.16869 23.57422 -0.218454 -0.001800 -0.001113 3.98061 2.75475 18.97786 -0.247933 0.055475 0.228255 ----------------------------------------------------------------------------------- total drift: 0.027096 -0.063905 -0.032418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5839543376 eV energy without entropy= -500.5125373076 energy(sigma->0) = -500.54824582 d Force = 0.2132359E+00[-0.113E+00, 0.540E+00] d Energy = 0.2098219E+00 0.341E-02 d Force = 0.3201441E+02[ 0.318E+02, 0.322E+02] d Ewald = 0.3201142E+02 0.299E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.209822 1 .order -0.213236 -0.539886 0.113414 (g-gl).g = 0.614E+00 g.g = 0.623E+00 gl.gl = 0.172E+01 g(Force) = 0.623E+00 g(Stress)= 0.000E+00 ortho = 0.962E-02 gamma = 0.35750 trial = 0.86123 opt step = 0.70776 (harmonic = 0.71172) maximal distance =0.01986987 next E = -500.594078 (d E = -0.21995) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8095229E-02 (-0.2332119E+00) number of electron 320.0000000 magnetization augmentation part 24.2255974 magnetization free energy = -0.495631431278E+03 energy without entropy= -0.495559634672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2352499E+00 (-0.4922466E-01) number of electron 320.0000000 magnetization augmentation part 24.4498907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2000 0.2000 free energy = -0.495866681210E+03 energy without entropy= -0.495843636319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2336609E+00 (-0.1015468E-01) number of electron 320.0000000 magnetization augmentation part 24.2495009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5855 0.9929 0.1781 free energy = -0.495633020278E+03 energy without entropy= -0.495560247399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4451262E-02 (-0.2184125E-02) number of electron 320.0000000 magnetization augmentation part 24.3010058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5429 1.1848 0.2793 0.1645 free energy = -0.495637471540E+03 energy without entropy= -0.495572993664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1919483E-02 (-0.6570743E-03) number of electron 320.0000000 magnetization augmentation part 24.2202525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4708 1.1738 0.2802 0.2802 0.1487 free energy = -0.495635552058E+03 energy without entropy= -0.495562355538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2141990E-03 (-0.1262785E-02) number of electron 320.0000000 magnetization augmentation part 24.2529924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4266 1.1566 0.4666 0.3008 0.1555 0.0534 free energy = -0.495635337859E+03 energy without entropy= -0.495564748391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8040244E-03 (-0.9950962E-03) number of electron 320.0000000 magnetization augmentation part 24.2842463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5393 1.2424 1.2424 0.2764 0.2764 0.1485 0.0498 free energy = -0.495634533834E+03 energy without entropy= -0.495566001433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9177564E-03 (-0.1634840E-03) number of electron 320.0000000 magnetization augmentation part 24.2593049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 2.1811 1.1195 0.7789 0.3076 0.2228 0.1457 0.0498 free energy = -0.495633616078E+03 energy without entropy= -0.495561226689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.2620316E-02 (-0.3724381E-03) number of electron 320.0000000 magnetization augmentation part 24.2146221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 2.4903 1.1560 0.8709 0.3078 0.3078 0.2383 0.1468 0.0497 free energy = -0.495636236393E+03 energy without entropy= -0.495563401584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2310967E-02 (-0.7831832E-04) number of electron 320.0000000 magnetization augmentation part 24.2411442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 2.6081 1.1950 0.9587 0.4306 0.4306 0.2976 0.2344 0.1467 0.0497 free energy = -0.495633925426E+03 energy without entropy= -0.495561136974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3639713E-03 (-0.1466185E-03) number of electron 320.0000000 magnetization augmentation part 24.2608228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7012 2.4016 1.0589 1.0589 0.7169 0.7169 0.3300 0.2988 0.2338 0.1467 0.0497 free energy = -0.495633561454E+03 energy without entropy= -0.495561945081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1559871E-03 (-0.6693072E-04) number of electron 320.0000000 magnetization augmentation part 24.2467599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.2586 1.3235 1.3235 0.9259 0.5635 0.3991 0.3382 0.3052 0.2329 0.1467 0.0497 free energy = -0.495633717442E+03 energy without entropy= -0.495561178771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1634480E-03 (-0.4493596E-04) number of electron 320.0000000 magnetization augmentation part 24.2578131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.2386 1.5226 1.5226 0.8374 0.8374 0.6131 0.3478 0.3478 0.3031 0.2328 0.1467 0.0497 free energy = -0.495633553994E+03 energy without entropy= -0.495561641656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6653794E-05 (-0.7357235E-06) number of electron 320.0000000 magnetization augmentation part 24.2578131 magnetization free energy = -0.495633560647E+03 energy without entropy= -0.495561807186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1089 2 -41.1089 3 -44.5323 4 -44.5323 5 -99.4529 6 -96.4240 7 -99.4529 8 -96.4240 9 -79.1510 10 -76.3856 11 -79.1510 12 -76.3853 13 -79.1078 14 -76.2799 15 -79.1078 16 -76.2798 17 -78.9784 18 -76.2699 19 -78.9784 20 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289768 Edisp (eV): -4.96072 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77284.09705 77399.97737-83641.26631 -322.68924 1118.32679 398.37935 Hartree 82222.55263 82517.81786-76426.06235 -169.69164 513.88637 200.67902 E(xc) -1467.61653 -1469.33651 -1469.80379 -0.95026 3.46377 0.90505 Local ************************155792.06153 454.92711 -1473.47042 -545.39122 n-local -842.99953 -842.41640 -847.20535 0.03672 5.49644 1.33033 augment 207.68967 213.61160 214.22962 2.43067 -10.52413 -3.53325 Kinetic 6068.40685 6153.06599 6165.91826 35.45414 -157.15977 -51.98911 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80170 -6.96622 -6.21406 0.03794 0.14829 -0.01395 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0.110E-01 -.683E+02 -.703E+01 -.228E+03 0.747E+02 0.752E+01 0.233E+03 -.657E+01 -.472E+00 -.468E+01 -.146E-02 -.439E-04 -.146E-02 -.375E+02 0.512E+01 -.299E+02 0.433E+02 -.555E+01 0.256E+02 -.599E+01 0.456E+00 0.445E+01 0.189E-04 -.133E-04 0.111E-01 -.683E+02 -.703E+01 -.228E+03 0.747E+02 0.752E+01 0.233E+03 -.657E+01 -.472E+00 -.468E+01 -.146E-02 -.429E-04 -.146E-02 -.375E+02 0.512E+01 -.299E+02 0.433E+02 -.555E+01 0.256E+02 -.599E+01 0.456E+00 0.445E+01 0.166E-04 0.232E-06 0.111E-01 ----------------------------------------------------------------------------------------------- 0.605E+02 -.169E+02 -.136E+03 0.149E-12 -.138E-12 -.131E-11 -.605E+02 0.168E+02 0.133E+03 -.221E-02 0.294E-01 0.279E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00265 -0.00039 15.24036 0.020974 -0.023129 -0.336125 3.60259 4.94991 15.24036 0.020974 -0.023129 -0.336125 6.76327 8.91889 21.21265 0.009233 0.125506 -0.413442 3.15804 3.96860 21.21265 0.009233 0.125506 -0.413442 3.21705 8.12700 18.21952 0.129638 0.143484 1.069053 3.98342 1.78144 12.32133 0.087480 -0.220686 1.172560 6.82229 3.17670 18.21952 0.129638 0.143484 1.069053 0.37818 6.73174 12.32133 0.087480 -0.220686 1.172560 0.68049 2.16986 18.56548 -0.054265 0.095669 0.185026 6.54145 7.73182 12.05710 -0.180647 0.239892 0.024884 4.28572 7.12016 18.56548 -0.054265 0.095669 0.185026 2.93622 2.78153 12.05710 -0.180647 0.239892 0.024884 3.18032 9.15536 19.33903 -0.015967 -0.120550 -0.039501 4.03401 0.75942 11.28844 0.031414 -0.229807 -0.208028 6.78555 4.20507 19.33903 -0.015967 -0.120550 -0.039501 0.42877 5.70971 11.28844 0.031414 -0.229807 -0.208028 3.54045 8.77182 16.94169 0.068825 0.064822 -0.103677 3.67549 1.11992 13.70552 0.161681 0.272044 -0.422143 7.14569 3.82153 16.94169 0.068825 0.064822 -0.103677 0.07026 6.07021 13.70552 0.161681 0.272044 -0.422143 1.89620 7.44973 18.14948 -0.095393 0.000940 0.224184 5.31361 2.45733 12.47637 -0.041013 0.029208 0.164964 5.50144 2.49943 18.14948 -0.095393 0.000940 0.224184 1.70837 7.40762 12.47637 -0.041013 0.029208 0.164964 1.59149 0.70385 16.40062 -0.461122 0.145539 -0.275626 5.62467 9.18838 14.21287 -0.330675 -0.018010 -0.304843 5.19673 5.65414 16.40062 -0.461122 0.145539 -0.275626 2.01943 4.23809 14.21287 -0.330675 -0.018010 -0.304843 2.37622 4.99332 16.98027 0.374812 -0.094947 0.187910 4.83491 4.88949 13.65342 0.360090 -0.155618 0.039419 5.98145 0.04302 16.98027 0.374812 -0.094947 0.187910 1.22968 9.83979 13.65342 0.360090 -0.155618 0.039419 0.39228 7.92617 15.80415 -0.207535 -0.175200 -0.024516 6.79760 1.96666 14.81311 -0.340820 -0.005045 0.003486 3.99751 2.97587 15.80415 -0.207535 -0.175200 -0.024516 3.19236 6.91696 14.81311 -0.340820 -0.005045 0.003486 1.05496 0.31945 20.55319 0.383564 0.151359 -0.543106 1.06893 7.60778 22.03504 -0.279328 -0.064837 -0.163092 4.66019 5.26975 20.55319 0.383564 0.151359 -0.543106 4.67417 2.65748 22.03504 -0.279328 -0.064837 -0.163092 1.77465 5.27097 20.54308 -0.669621 0.169235 0.083752 1.77705 2.63397 22.04325 -0.148099 -0.334860 0.115047 5.37988 0.32067 20.54308 -0.669621 0.169235 0.083752 5.38228 7.58427 22.04325 -0.148099 -0.334860 0.115047 3.18410 5.11294 22.98380 0.073365 0.051171 0.063703 3.18467 2.81297 19.58497 -0.041570 -0.212910 -0.595640 6.78933 0.16265 22.98380 0.073365 0.051171 0.063703 6.78990 7.76327 19.58497 -0.041570 -0.212910 -0.595640 1.36332 1.22554 17.19113 0.042170 0.085666 0.173682 5.84741 8.67157 13.38710 -0.069334 0.054032 0.144939 4.96855 6.17584 17.19113 0.042170 0.085666 0.173682 2.24218 3.72128 13.38710 -0.069334 0.054032 0.144939 2.32965 0.10458 16.60302 0.327092 -0.167641 0.017057 4.87307 9.80785 13.96981 0.163225 -0.059659 0.019424 5.93488 5.05487 16.60302 0.327092 -0.167641 0.017057 1.26783 4.85755 13.96981 0.163225 -0.059659 0.019424 1.52268 4.52290 16.86633 -0.080983 -0.022103 -0.163747 5.69838 5.38759 13.70185 -0.030380 0.039519 -0.127024 5.12792 9.47320 16.86633 -0.080983 -0.022103 -0.163747 2.09314 0.43729 13.70185 -0.030380 0.039519 -0.127024 2.18150 5.82017 17.46454 -0.112843 0.069051 -0.057267 5.02365 4.08325 13.10920 -0.088490 0.107312 -0.045901 5.78673 0.86988 17.46454 -0.112843 0.069051 -0.057267 1.41842 9.03354 13.10920 -0.088490 0.107312 -0.045901 0.99182 7.65861 16.52303 0.048962 -0.063434 -0.155790 6.22755 2.23454 14.04239 0.181726 -0.123605 -0.075991 4.59705 2.70831 16.52303 0.048962 -0.063434 -0.155790 2.62232 7.18484 14.04239 0.181726 -0.123605 -0.075991 0.26706 7.16742 15.16728 0.056851 0.139396 -0.144595 6.94599 2.73609 15.39059 0.060954 0.065983 -0.227787 3.87230 2.21713 15.16728 0.056851 0.139396 -0.144595 3.34076 7.68638 15.39059 0.060954 0.065983 -0.227787 0.70427 0.92690 19.82027 0.108278 -0.141194 0.212806 0.70095 7.00405 22.71846 -0.079081 0.068446 0.146906 4.30950 5.87720 19.82027 0.108278 -0.141194 0.212806 4.30618 2.05376 22.71846 -0.079081 0.068446 0.146906 1.87050 9.78642 20.10148 -0.273755 0.131961 0.093959 1.85881 8.02580 22.42890 0.356362 0.112563 0.183595 5.47573 4.83613 20.10148 -0.273755 0.131961 0.093959 5.46404 3.07550 22.42890 0.356362 0.112563 0.183595 0.96403 4.94944 20.03421 0.226571 -0.006553 -0.009350 0.97046 2.96209 22.49765 0.147912 -0.122269 -0.133041 4.56927 -0.00086 20.03421 0.226571 -0.006553 -0.009350 4.57569 7.91238 22.49765 0.147912 -0.122269 -0.133041 1.53919 6.14299 20.94384 0.155518 -0.294834 -0.311882 1.53490 1.77530 21.57900 0.016625 0.234862 -0.033356 5.14442 1.19269 20.94384 0.155518 -0.294834 -0.311882 5.14014 6.72560 21.57900 0.016625 0.234862 -0.033356 2.37521 5.22794 23.52844 0.111138 -0.044371 0.141223 2.36349 2.69147 19.02625 0.259477 0.049809 0.220297 5.98044 0.27765 23.52844 0.111138 -0.044371 0.141223 5.96873 7.64176 19.02625 0.259477 0.049809 0.220297 0.36271 0.21803 23.57182 -0.167778 0.005570 0.060281 0.37479 7.70492 18.97917 -0.195237 0.048222 0.167311 3.96795 5.16833 23.57182 -0.167778 0.005570 0.060281 3.98002 2.75463 18.97917 -0.195237 0.048222 0.167311 ----------------------------------------------------------------------------------- total drift: -0.003941 -0.010860 -0.063155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5942771504 eV energy without entropy= -500.5225236894 energy(sigma->0) = -500.55840042 d Force = 0.1015752E-01[ 0.105E-03, 0.202E-01] d Energy = 0.1032281E-01-0.165E-03 d Force =-0.5679704E+01[-0.568E+01,-0.567E+01] d Ewald =-0.5679684E+01-0.197E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1638307E+00 (-0.3187690E+01) number of electron 319.9999993 magnetization augmentation part 24.2183919 magnetization free energy = -0.495797384707E+03 energy without entropy= -0.495728210896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3725561E+00 (-0.1337387E+00) number of electron 319.9999994 magnetization augmentation part 24.4649338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4146 0.4146 free energy = -0.496169940764E+03 energy without entropy= -0.496147593405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2300635E+00 (-0.3337144E-01) number of electron 319.9999994 magnetization augmentation part 24.1493122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5602 0.9234 0.1970 free energy = -0.495939877313E+03 energy without entropy= -0.495884339864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7824272E-01 (-0.2532939E-01) number of electron 319.9999994 magnetization augmentation part 24.2643893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6338 1.3568 0.3536 0.1911 free energy = -0.495861634597E+03 energy without entropy= -0.495792923756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.7505814E-02 (-0.1324635E-01) number of electron 319.9999994 magnetization augmentation part 24.3157340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 1.8360 0.8943 0.2057 0.2710 free energy = -0.495854128783E+03 energy without entropy= -0.495793946432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4676723E-01 (-0.4040934E-02) number of electron 319.9999994 magnetization augmentation part 24.1551857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 1.8917 0.9344 0.2871 0.1968 0.0907 free energy = -0.495900896011E+03 energy without entropy= -0.495841759073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1978103E-03 (-0.2200542E-01) number of electron 319.9999994 magnetization augmentation part 24.1570757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6367 1.9677 1.0255 0.3736 0.2050 0.2050 0.0434 free energy = -0.495900698201E+03 energy without entropy= -0.495846056388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4613125E-01 (-0.5846305E-02) number of electron 319.9999994 magnetization augmentation part 24.1972870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5959 1.9639 1.0318 0.4172 0.2139 0.2505 0.2505 0.0435 free energy = -0.495854566950E+03 energy without entropy= -0.495786185973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5735434E-02 (-0.2473013E-02) number of electron 319.9999994 magnetization augmentation part 24.2844882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 2.4129 0.8927 0.8927 0.5559 0.2677 0.2677 0.2238 0.0435 free energy = -0.495848831516E+03 energy without entropy= -0.495781748053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9811943E-02 (-0.1805217E-03) number of electron 319.9999994 magnetization augmentation part 24.1825943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7858 2.5151 1.2980 1.2980 0.8215 0.3878 0.2103 0.2489 0.2489 0.0435 free energy = -0.495858643458E+03 energy without entropy= -0.495789930342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1013315E-01 (-0.1633735E-03) number of electron 319.9999994 magnetization augmentation part 24.2489895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 2.5489 1.5313 1.2315 0.6976 0.6834 0.3949 0.2101 0.2479 0.2479 0.0435 free energy = -0.495848510307E+03 energy without entropy= -0.495777793568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1716869E-03 (-0.1456287E-03) number of electron 319.9999994 magnetization augmentation part 24.2766908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7478 2.5558 1.5224 1.2560 0.6633 0.6633 0.4064 0.4064 0.2105 0.2493 0.2493 0.0435 free energy = -0.495848681994E+03 energy without entropy= -0.495780248111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1596443E-03 (-0.1009666E-04) number of electron 319.9999994 magnetization augmentation part 24.2708022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 2.5511 1.5022 1.2694 0.6561 0.6561 0.3988 0.3988 0.2498 0.2498 0.2106 0.0435 0.0934 free energy = -0.495848522349E+03 energy without entropy= -0.495779484441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5846556E-04 (-0.7329617E-06) number of electron 319.9999994 magnetization augmentation part 24.2676006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7984 2.4652 1.2273 1.2273 1.2163 1.2163 0.6995 0.6995 0.4771 0.3991 0.2489 0.2489 0.2103 0.0435 free energy = -0.495848463884E+03 energy without entropy= -0.495779105700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2437165E-04 (-0.1441829E-05) number of electron 319.9999994 magnetization augmentation part 24.2610002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8676 2.5055 1.7464 1.7464 1.1390 1.1390 0.8489 0.8489 0.5113 0.5113 0.3977 0.2489 0.2489 0.2103 0.0435 free energy = -0.495848439512E+03 energy without entropy= -0.495778491873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3132179E-04 (-0.8246838E-06) number of electron 319.9999994 magnetization augmentation part 24.2633276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 2.5948 1.9451 1.9451 1.0879 1.0879 0.8718 0.8584 0.8584 0.5107 0.5107 0.3984 0.2489 0.2489 0.2103 0.0435 free energy = -0.495848470834E+03 energy without entropy= -0.495778703359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1103818E-04 (-0.2144297E-06) number of electron 319.9999994 magnetization augmentation part 24.2598134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 2.9359 2.4157 1.7896 1.3878 1.3878 1.1115 0.7487 0.7487 0.7389 0.5229 0.5229 0.3988 0.2489 0.2489 0.2103 0.0435 free energy = -0.495848481872E+03 energy without entropy= -0.495778426784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1404820E-04 (-0.1684595E-06) number of electron 319.9999994 magnetization augmentation part 24.2608519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 2.9340 2.3239 1.8803 1.5702 1.5702 1.2196 0.7867 0.7867 0.7255 0.7255 0.5212 0.5212 0.3987 0.2489 0.2489 0.2103 0.0435 free energy = -0.495848495920E+03 energy without entropy= -0.495778530467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1318749E-04 (-0.1523568E-06) number of electron 319.9999994 magnetization augmentation part 24.2612279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 3.1960 2.4520 1.5716 1.5716 1.4790 1.4790 0.9349 0.9349 0.8108 0.7385 0.7385 0.2103 0.2489 0.2489 0.3987 0.5193 0.5193 0.0435 free energy = -0.495848509108E+03 energy without entropy= -0.495778581251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7200291E-05 (-0.5123845E-07) number of electron 319.9999994 magnetization augmentation part 24.2612279 magnetization free energy = -0.495848516308E+03 energy without entropy= -0.495778617258E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1177 2 -41.1177 3 -44.5475 4 -44.5475 5 -99.4714 6 -96.4262 7 -99.4714 8 -96.4262 9 -79.1944 10 -76.3433 11 -79.1944 12 -76.3433 13 -79.2563 14 -76.2196 15 -79.2563 16 -76.2195 17 -78.8620 18 -76.3348 19 -78.8620 20 -76.3348 21 -79.0911 22 -76.4808 23 -79.0911 24 -76.4808 25 -78.0919 26 -76.8637 27 -78.0919 28 -76.8637 29 -78.1340 30 -76.6868 31 -78.1340 32 -76.6868 33 -77.6420 34 -77.4033 35 -77.6420 36 -77.4033 37 -80.4411 38 -81.9581 39 -80.4411 40 -81.9581 41 -80.3010 42 -81.0568 43 -80.3010 44 -81.0568 45 -81.7621 46 -79.9558 47 -81.7621 48 -79.9558 49 -42.0230 50 -40.1407 51 -42.0230 52 -40.1407 53 -41.8223 54 -40.0926 55 -41.8223 56 -40.0926 57 -41.7179 58 -39.9332 59 -41.7179 60 -39.9332 61 -42.0049 62 -40.1762 63 -42.0049 64 -40.1762 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0.617E+02 -.223E+02 -.116E+03 0.639E-13 -.129E-12 -.608E-11 -.617E+02 0.222E+02 0.115E+03 0.317E-02 0.845E-02 0.596E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00325 -0.00106 15.20805 0.015840 -0.015560 0.061592 3.60198 4.94923 15.20805 0.015840 -0.015560 0.061592 6.76109 8.92565 21.17563 0.048029 0.069895 -0.026076 3.15586 3.97535 21.17563 0.048029 0.069895 -0.026076 3.21860 8.13054 18.24297 0.039543 0.085132 -0.173048 3.98808 1.78028 12.33842 -0.396735 -0.298370 0.336523 6.82383 3.18024 18.24297 0.039543 0.085132 -0.173048 0.38284 6.73058 12.33842 -0.396735 -0.298370 0.336523 0.67973 2.17272 18.58019 -0.000295 0.059996 0.248445 6.54225 7.73661 12.06099 0.004674 0.003393 0.116428 4.28497 7.12302 18.58019 -0.000295 0.059996 0.248445 2.93702 2.78631 12.06099 0.004674 0.003393 0.116428 3.18027 9.15483 19.34822 -0.011140 0.136922 0.249551 4.03600 0.75864 11.28944 -0.018311 0.062597 0.154412 6.78550 4.20453 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6.78264 1.96256 14.81658 -0.203362 0.008751 0.181702 3.98713 2.97013 15.80551 -0.120459 -0.104970 0.107411 3.17741 6.91286 14.81658 -0.203362 0.008751 0.181702 1.06115 0.32562 20.55068 0.326388 0.036900 -0.502044 1.06625 7.60801 22.03733 0.053457 0.074335 0.045360 4.66638 5.27591 20.55068 0.326388 0.036900 -0.502044 4.67148 2.65772 22.03733 0.053457 0.074335 0.045360 1.76322 5.26362 20.55167 -0.567583 0.090586 -0.011836 1.78027 2.62376 22.05112 -0.154128 -0.156094 0.127786 5.36846 0.31333 20.55167 -0.567583 0.090586 -0.011836 5.38550 7.57405 22.05112 -0.154128 -0.156094 0.127786 3.18461 5.11553 22.98343 0.041171 0.063779 0.146485 3.18509 2.80877 19.57957 -0.025436 -0.194019 -0.366000 6.78984 0.16524 22.98343 0.041171 0.063779 0.146485 6.79032 7.75907 19.57957 -0.025436 -0.194019 -0.366000 1.36606 1.22747 17.19384 0.030189 0.031729 0.062700 5.84351 8.67292 13.38889 -0.023556 -0.118633 -0.108757 4.97129 6.17777 17.19384 0.030189 0.031729 0.062700 2.23827 3.72262 13.38889 -0.023556 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2.22156 15.15768 0.053714 0.048052 -0.150319 3.34312 7.69133 15.37982 0.061176 -0.013272 -0.223466 0.70542 0.92684 19.81864 0.106814 -0.049083 0.133506 0.69589 7.00620 22.72489 -0.031351 0.160899 0.053576 4.31066 5.87714 19.81864 0.106814 -0.049083 0.133506 4.30112 2.05591 22.72489 -0.031351 0.160899 0.053576 1.87049 9.78598 20.09629 -0.251430 0.162402 0.117274 1.86823 8.02788 22.43215 -0.045802 -0.093110 0.008641 5.47573 4.83569 20.09629 -0.251430 0.162402 0.117274 5.47346 3.07758 22.43215 -0.045802 -0.093110 0.008641 0.96418 4.94674 20.02658 0.148149 0.013246 0.002353 0.96854 2.95911 22.49619 0.232181 -0.156673 -0.179142 4.56942 -0.00356 20.02658 0.148149 0.013246 0.002353 4.57377 7.90940 22.49619 0.232181 -0.156673 -0.179142 1.54110 6.14328 20.93374 0.086392 -0.161623 -0.224146 1.53296 1.77774 21.57193 0.001821 0.156469 -0.030896 5.14633 1.19298 20.93374 0.086392 -0.161623 -0.224146 5.13820 6.72804 21.57193 0.001821 0.156469 -0.030896 2.38063 5.22674 23.53798 0.111964 -0.063186 0.046464 2.36678 2.69232 19.02757 0.060007 0.005518 0.044009 5.98586 0.27645 23.53798 0.111964 -0.063186 0.046464 5.97201 7.64262 19.02757 0.060007 0.005518 0.044009 0.35764 0.21919 23.57998 -0.143201 -0.012747 -0.021542 0.37242 7.70628 18.97890 -0.000503 0.020625 -0.009578 3.96288 5.16948 23.57998 -0.143201 -0.012747 -0.021542 3.97765 2.75599 18.97890 -0.000503 0.020625 -0.009578 ----------------------------------------------------------------------------------- total drift: 0.043331 -0.097846 -0.024936 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.8111215079 eV energy without entropy= -500.7412224574 energy(sigma->0) = -500.77617198 d Force = 0.2167810E+00[ 0.111E+00, 0.322E+00] d Energy = 0.2168444E+00-0.633E-04 d Force =-0.2228124E+02[-0.220E+02,-0.225E+02] d Ewald =-0.2228226E+02 0.102E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.216844 1 .order -0.216781 -0.322233 -0.111329 (g-gl).g = 0.637E+00 g.g = 0.747E+00 gl.gl = 0.623E+00 g(Force) = 0.747E+00 g(Stress)= 0.000E+00 ortho =-0.687E-03 gamma = 1.02246 trial = 0.43206 opt step = 0.66013 (harmonic = 0.66013) maximal distance =0.03583238 next E = -500.840441 (d E = -0.24616) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1434908E-01 (-0.8878455E+00) number of electron 319.9999984 magnetization augmentation part 24.2331566 magnetization free energy = -0.495862858192E+03 energy without entropy= -0.495792947149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1957586E+00 (-0.3911691E-01) number of electron 319.9999984 magnetization augmentation part 24.4422862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2492 0.2492 free energy = -0.496058616840E+03 energy without entropy= -0.496036310559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1572706E+00 (-0.6198209E-02) number of electron 319.9999984 magnetization augmentation part 24.1617432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4834 0.8424 0.1245 free energy = -0.495901346235E+03 energy without entropy= -0.495840857429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1490065E-01 (-0.1673040E-01) number of electron 319.9999984 magnetization augmentation part 24.3246407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 1.4191 0.3971 0.1156 free energy = -0.495886445585E+03 energy without entropy= -0.495827052553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8813219E-02 (-0.3112606E-02) number of electron 319.9999984 magnetization augmentation part 24.2425754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6174 1.4930 0.1148 0.4310 0.4310 free energy = -0.495877632366E+03 energy without entropy= -0.495808172096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1972810E-01 (-0.1031205E-01) number of electron 319.9999984 magnetization augmentation part 24.2383849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 1.8467 0.9893 0.4186 0.1149 0.0571 free energy = -0.495897360467E+03 energy without entropy= -0.495840043453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1776176E-01 (-0.5726688E-02) number of electron 319.9999984 magnetization augmentation part 24.3099699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 2.1977 0.9589 0.4889 0.4889 0.1147 0.0579 free energy = -0.495879598706E+03 energy without entropy= -0.495817187817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3062229E-03 (-0.1528013E-03) number of electron 319.9999984 magnetization augmentation part 24.2133685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6847 2.2723 0.8698 0.8161 0.4092 0.2531 0.1145 0.0579 free energy = -0.495879904929E+03 energy without entropy= -0.495809350093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2932970E-02 (-0.1255692E-03) number of electron 319.9999984 magnetization augmentation part 24.2504448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 2.3248 0.8751 0.8751 0.4470 0.3362 0.3362 0.1146 0.0579 free energy = -0.495876971959E+03 energy without entropy= -0.495807512429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1466715E-03 (-0.2238574E-04) number of electron 319.9999984 magnetization augmentation part 24.2581129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7650 2.4181 1.1683 1.1683 0.8160 0.4285 0.4285 0.2851 0.1146 0.0579 free energy = -0.495876825288E+03 energy without entropy= -0.495807587062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3937786E-04 (-0.2714319E-05) number of electron 319.9999984 magnetization augmentation part 24.2555012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 2.6959 1.7698 1.1948 0.8341 0.8341 0.4197 0.4197 0.2974 0.1146 0.0579 free energy = -0.495876864666E+03 energy without entropy= -0.495807461359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2642801E-04 (-0.3638911E-05) number of electron 319.9999984 magnetization augmentation part 24.2643873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 2.7261 1.9115 1.1543 0.9403 0.9403 0.8451 0.4161 0.4161 0.2990 0.1146 0.0579 free energy = -0.495876838237E+03 energy without entropy= -0.495808154746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3506961E-05 (-0.6285294E-06) number of electron 319.9999984 magnetization augmentation part 24.2643873 magnetization free energy = -0.495876841744E+03 energy without entropy= -0.495808008099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1264 2 -41.1264 3 -44.5546 4 -44.5546 5 -99.4823 6 -96.4292 7 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0.329E-03 -.143E-03 0.399E+02 0.701E+01 -.292E+02 -.464E+02 -.796E+01 0.249E+02 0.649E+01 0.916E+00 0.425E+01 0.273E-04 0.424E-05 0.713E-02 -.674E+02 -.671E+01 -.229E+03 0.738E+02 0.715E+01 0.234E+03 -.647E+01 -.455E+00 -.478E+01 -.759E-03 -.475E-04 -.245E-03 -.382E+02 0.453E+01 -.291E+02 0.445E+02 -.496E+01 0.244E+02 -.619E+01 0.411E+00 0.457E+01 0.450E-04 -.926E-05 0.721E-02 -.674E+02 -.671E+01 -.229E+03 0.738E+02 0.715E+01 0.234E+03 -.647E+01 -.455E+00 -.478E+01 -.759E-03 -.511E-04 -.243E-03 -.382E+02 0.453E+01 -.291E+02 0.445E+02 -.496E+01 0.244E+02 -.619E+01 0.411E+00 0.457E+01 0.402E-04 -.561E-04 0.710E-02 ----------------------------------------------------------------------------------------------- 0.624E+02 -.252E+02 -.108E+03 0.568E-13 0.261E-12 -.306E-12 -.624E+02 0.250E+02 0.106E+03 0.135E-01 0.261E-01 0.177E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00357 -0.00142 15.19099 0.007631 -0.009473 0.276820 3.60167 4.94888 15.19099 0.007631 -0.009473 0.276820 6.75994 8.92921 21.15609 0.077764 0.051781 0.179361 3.15471 3.97892 21.15609 0.077764 0.051781 0.179361 3.21941 8.13241 18.25535 -0.014500 0.027435 -0.808269 3.99054 1.77967 12.34743 -0.660103 -0.332595 -0.137322 6.82465 3.18211 18.25535 -0.014500 0.027435 -0.808269 0.38531 6.72996 12.34743 -0.660103 -0.332595 -0.137322 0.67933 2.17424 18.58795 0.021928 0.053272 0.282195 6.54268 7.73913 12.06304 0.103941 -0.127435 0.171355 4.28457 7.12453 18.58795 0.021928 0.053272 0.282195 2.93744 2.78884 12.06304 0.103941 -0.127435 0.171355 3.18024 9.15455 19.35307 -0.007816 0.278575 0.403472 4.03706 0.75824 11.28998 -0.044217 0.212283 0.350834 6.78548 4.20425 19.35307 -0.007816 0.278575 0.403472 0.43182 5.70853 11.28998 -0.044217 0.212283 0.350834 3.54663 8.77605 16.94558 -0.215578 -0.361219 0.914921 3.68366 1.12709 13.71103 -0.012161 0.013090 -0.018610 7.15187 3.82575 16.94558 -0.215578 -0.361219 0.914921 0.07843 6.07738 13.71103 -0.012161 0.013090 -0.018610 1.89200 7.45176 18.17405 0.192014 0.160129 0.279196 5.30034 2.45461 12.48895 0.655677 0.328094 0.232689 5.49724 2.50146 18.17405 0.192014 0.160129 0.279196 1.69511 7.40491 12.48895 0.655677 0.328094 0.232689 1.57929 0.70458 16.39872 -0.030856 -0.138491 -0.052188 5.61640 9.18234 14.20801 -0.352803 0.141840 0.029817 5.18453 5.65487 16.39872 -0.030856 -0.138491 -0.052188 2.01116 4.23205 14.20801 -0.352803 0.141840 0.029817 2.38917 4.98260 17.00123 0.087937 -0.060649 0.125052 4.84860 4.87602 13.66830 0.363273 0.095502 -0.027658 5.99440 0.03231 17.00123 0.087937 -0.060649 0.125052 1.24336 9.82632 13.66830 0.363273 0.095502 -0.027658 0.37642 7.91739 15.80622 -0.075157 -0.077061 0.173748 6.77474 1.96040 14.81841 -0.133966 0.031143 0.282705 3.98165 2.96710 15.80622 -0.075157 -0.077061 0.173748 3.16951 6.91070 14.81841 -0.133966 0.031143 0.282705 1.06442 0.32887 20.54935 0.295586 -0.026644 -0.478618 1.06483 7.60814 22.03854 0.219717 0.142106 0.147221 4.66965 5.27917 20.54935 0.295586 -0.026644 -0.478618 4.67007 2.65784 22.03854 0.219717 0.142106 0.147221 1.75719 5.25975 20.55620 -0.522490 0.050586 -0.054845 1.78197 2.61836 22.05528 -0.168024 -0.068311 0.134097 5.36243 0.30945 20.55620 -0.522490 0.050586 -0.054845 5.38720 7.56866 22.05528 -0.168024 -0.068311 0.134097 3.18487 5.11690 22.98324 0.027085 0.072683 0.200149 3.18531 2.80656 19.57672 -0.018946 -0.187662 -0.247768 6.79011 0.16660 22.98324 0.027085 0.072683 0.200149 6.79055 7.75686 19.57672 -0.018946 -0.187662 -0.247768 1.36750 1.22849 17.19526 0.024377 0.002425 0.003670 5.84145 8.67363 13.38983 0.003193 -0.213934 -0.248700 4.97274 6.17879 17.19526 0.024377 0.002425 0.003670 2.23621 3.72334 13.38983 0.003193 -0.213934 -0.248700 2.33601 0.10512 16.59738 -0.100020 0.139511 -0.099851 4.87646 9.80928 13.96434 0.041644 -0.002175 0.002841 5.94125 5.05542 16.59738 -0.100020 0.139511 -0.099851 1.27122 4.85898 13.96434 0.041644 -0.002175 0.002841 1.52510 4.52533 16.85357 0.149969 0.062181 -0.075096 5.69947 5.39270 13.68964 0.033988 0.034075 -0.074563 5.13033 9.47563 16.85357 0.149969 0.062181 -0.075096 2.09424 0.44241 13.68964 0.033988 0.034075 -0.074563 2.17479 5.82426 17.45841 -0.034403 -0.056105 -0.137737 5.01889 4.09029 13.10267 -0.002554 -0.148885 -0.208116 5.78003 0.87397 17.45841 -0.034403 -0.056105 -0.137737 1.41365 9.04059 13.10267 -0.002554 -0.148885 -0.208116 0.99753 7.65260 16.51378 -0.079546 0.018033 -0.331997 6.24055 2.22676 14.03275 -0.043712 0.005143 -0.330842 4.60277 2.70231 16.51378 -0.079546 0.018033 -0.331997 2.63532 7.17705 14.03275 -0.043712 0.005143 -0.330842 0.27027 7.17420 15.15261 0.053545 0.004723 -0.148981 6.94960 2.74365 15.37414 0.059815 -0.064697 -0.225428 3.87550 2.22390 15.15261 0.053545 0.004723 -0.148981 3.34437 7.69394 15.37414 0.059815 -0.064697 -0.225428 0.70603 0.92681 19.81777 0.106722 -0.001391 0.092466 0.69322 7.00734 22.72828 -0.005462 0.209023 0.003826 4.31127 5.87711 19.81777 0.106722 -0.001391 0.092466 4.29845 2.05704 22.72828 -0.005462 0.209023 0.003826 1.87049 9.78575 20.09355 -0.240217 0.178553 0.130501 1.87320 8.02897 22.43387 -0.247681 -0.195940 -0.077607 5.47572 4.83546 20.09355 -0.240217 0.178553 0.130501 5.47843 3.07868 22.43387 -0.247681 -0.195940 -0.077607 0.96426 4.94531 20.02255 0.112379 0.024988 0.010127 0.96753 2.95753 22.49542 0.280463 -0.177049 -0.203895 4.56950 -0.00498 20.02255 0.112379 0.024988 0.010127 4.57276 7.90783 22.49542 0.280463 -0.177049 -0.203895 1.54210 6.14343 20.92841 0.054789 -0.097173 -0.183410 1.53194 1.77903 21.56820 -0.003863 0.119175 -0.027894 5.14734 1.19313 20.92841 0.054789 -0.097173 -0.183410 5.13717 6.72933 21.56820 -0.003863 0.119175 -0.027894 2.38349 5.22611 23.54302 0.114706 -0.073399 -0.005572 2.36851 2.69277 19.02827 -0.048886 -0.019103 -0.051494 5.98873 0.27582 23.54302 0.114706 -0.073399 -0.005572 5.97375 7.64307 19.02827 -0.048886 -0.019103 -0.051494 0.35496 0.21979 23.58429 -0.130611 -0.022284 -0.066123 0.37117 7.70700 18.97875 0.105431 0.005326 -0.104478 3.96020 5.17009 23.58429 -0.130611 -0.022284 -0.066123 3.97640 2.75671 18.97875 0.105431 0.005326 -0.104478 ----------------------------------------------------------------------------------- total drift: 0.016238 -0.082129 -0.015268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.8404094120 eV energy without entropy= -500.7715757664 energy(sigma->0) = -500.80599259 d Force = 0.2920801E-01[-0.350E-03, 0.588E-01] d Energy = 0.2928790E-01-0.799E-04 d Force =-0.1154764E+02[-0.115E+02,-0.116E+02] d Ewald =-0.1154777E+02 0.130E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6069994E-01 (-0.5805435E+01) number of electron 319.9999994 magnetization augmentation part 24.3785652 magnetization free energy = -0.495937538176E+03 energy without entropy= -0.495880719011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6424121E+00 (-0.1654574E+00) number of electron 319.9999993 magnetization augmentation part 23.9058143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2670 0.2670 free energy = -0.496579950239E+03 energy without entropy= -0.496533988811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3750600E+00 (-0.1660710E+00) number of electron 319.9999994 magnetization augmentation part 24.4793982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6078 1.0667 0.1488 free energy = -0.496204890272E+03 energy without entropy= -0.496182419560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1701598E+00 (-0.1031600E-01) number of electron 319.9999994 magnetization augmentation part 24.3552535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6261 1.2287 0.1522 0.4974 free energy = -0.496034730482E+03 energy without entropy= -0.495976328909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1173145E-01 (-0.6795353E-02) number of electron 319.9999994 magnetization augmentation part 24.3488378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 1.4674 0.1512 0.8079 0.4769 free energy = -0.496022999034E+03 energy without entropy= -0.495963011446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5413078E-01 (-0.2160222E-01) number of electron 319.9999994 magnetization augmentation part 24.2156823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 1.6713 0.9349 0.4939 0.1516 0.0699 free energy = -0.496077129811E+03 energy without entropy= -0.496038896538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4900788E-01 (-0.1000764E-01) number of electron 319.9999994 magnetization augmentation part 24.2364313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 1.7366 0.9898 0.5961 0.1510 0.3532 0.0651 free energy = -0.496028121933E+03 energy without entropy= -0.495961531248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5128285E-02 (-0.5042369E-02) number of electron 319.9999994 magnetization augmentation part 24.3630403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7466 2.1722 0.9814 0.7647 0.7647 0.1508 0.3276 0.0647 free energy = -0.496022993648E+03 energy without entropy= -0.495965060356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1827570E-01 (-0.4166527E-03) number of electron 319.9999994 magnetization augmentation part 24.2054236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7443 2.2963 1.1108 1.1108 0.6080 0.3788 0.1507 0.2343 0.0647 free energy = -0.496041269351E+03 energy without entropy= -0.495980560806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1879875E-01 (-0.1147152E-03) number of electron 319.9999994 magnetization augmentation part 24.2640060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 2.4995 1.6513 1.0479 0.7762 0.4611 0.4611 0.1507 0.2959 0.0647 free energy = -0.496022470599E+03 energy without entropy= -0.495955158435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2752888E-02 (-0.8530983E-03) number of electron 319.9999994 magnetization augmentation part 24.3133820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 2.6702 1.8787 1.0484 0.7996 0.7996 0.4656 0.4656 0.1507 0.2945 0.0647 free energy = -0.496019717712E+03 energy without entropy= -0.495954387236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8409771E-04 (-0.2256190E-04) number of electron 319.9999994 magnetization augmentation part 24.3082999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8361 2.4900 1.8097 1.0964 0.8567 0.8567 0.6443 0.4667 0.4667 0.1507 0.2946 0.0647 free energy = -0.496019801809E+03 energy without entropy= -0.495954069283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2265941E-05 (-0.1049243E-05) number of electron 319.9999994 magnetization augmentation part 24.3082999 magnetization free energy = -0.496019804075E+03 energy without entropy= -0.495954546998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1731 2 -41.1731 3 -44.6072 4 -44.6072 5 -99.4294 6 -96.4057 7 -99.4294 8 -96.4057 9 -79.1314 10 -76.2839 11 -79.1314 12 -76.2842 13 -79.1575 14 -76.1375 15 -79.1575 16 -76.1379 17 -78.9235 18 -76.4368 19 -78.9235 20 -76.4368 21 -79.0300 22 -76.3876 23 -79.0300 24 -76.3874 25 -78.0648 26 -76.9741 27 -78.0649 28 -76.9740 29 -78.1019 30 -76.8125 31 -78.1019 32 -76.8124 33 -77.6381 34 -77.4698 35 -77.6381 36 -77.4698 37 -80.4643 38 -81.8907 39 -80.4643 40 -81.8907 41 -80.3567 42 -81.0224 43 -80.3567 44 -81.0224 45 -81.7223 46 -80.0068 47 -81.7223 48 -80.0068 49 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0.452E+02 -.422E+01 0.239E+02 -.633E+01 0.349E+00 0.460E+01 0.209E-03 -.979E-04 0.140E-01 ----------------------------------------------------------------------------------------------- 0.541E+02 -.358E+02 -.105E+03 0.490E-12 0.181E-12 -.144E-11 -.541E+02 0.358E+02 0.101E+03 -.241E-01 0.229E-01 0.388E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00391 -0.00221 15.16970 -0.006111 -0.026693 0.466089 3.60133 4.94808 15.16970 -0.006111 -0.026693 0.466089 6.75987 8.93619 21.12852 0.088941 0.034936 0.339707 3.15463 3.98590 21.12852 0.088941 0.034936 0.339707 3.22040 8.13607 18.25681 -0.110344 -0.112167 0.564257 3.97932 1.77101 12.35890 0.235517 0.357174 -0.393147 6.82564 3.18577 18.25681 -0.110344 -0.112167 0.564257 0.37409 6.72130 12.35890 0.235517 0.357174 -0.393147 0.67919 2.17791 18.60704 -0.008847 0.094606 0.127930 6.54576 7.74029 12.07031 -0.005561 -0.053322 0.233393 4.28442 7.12821 18.60704 -0.008847 0.094606 0.127930 2.94052 2.79000 12.07031 -0.005561 -0.053322 0.233393 3.18002 9.16051 19.37023 0.040857 0.019253 0.006828 4.03775 0.76246 11.29892 -0.039845 0.041332 0.252513 6.78526 4.21021 19.37023 0.040857 0.019253 0.006828 0.43251 5.71276 11.29892 -0.039845 0.041332 0.252513 3.54513 8.77009 16.96884 -0.028240 0.016316 0.074920 3.68796 1.13141 13.71368 -0.163090 -0.150263 0.343120 7.15036 3.81980 16.96884 -0.028240 0.016316 0.074920 0.08273 6.08170 13.71368 -0.163090 -0.150263 0.343120 1.89407 7.45659 18.19425 0.114627 0.081227 0.131384 5.30802 2.46065 12.50137 0.041551 0.004848 0.176831 5.49931 2.50629 18.19425 0.114627 0.081227 0.131384 1.70279 7.41094 12.50137 0.041551 0.004848 0.176831 1.57174 0.70180 16.39644 0.071029 -0.124595 0.135525 5.60363 9.18222 14.20598 0.057857 -0.217318 -0.010105 5.17698 5.65209 16.39644 0.071029 -0.124595 0.135525 1.99840 4.23193 14.20598 0.057857 -0.217318 -0.010105 2.39845 4.97520 17.01585 -0.135759 -0.076520 0.046716 4.86464 4.87068 13.67600 0.065589 -0.040429 -0.091390 6.00369 0.02490 17.01585 -0.135759 -0.076520 0.046716 1.25940 9.82097 13.67600 0.065589 -0.040429 -0.091390 0.36580 7.91070 15.81139 -0.284923 -0.016901 -0.104882 6.75885 1.95761 14.82789 -0.260994 -0.087289 0.004739 3.97104 2.96041 15.81139 -0.284923 -0.016901 -0.104882 3.15361 6.90791 14.82789 -0.260994 -0.087289 0.004739 1.07653 0.33354 20.53617 -0.255752 -0.023640 0.158604 1.06760 7.61161 22.04389 0.047367 0.065856 0.080267 4.68177 5.28384 20.53617 -0.255752 -0.023640 0.158604 4.67283 2.66132 22.04389 0.047367 0.065856 0.080267 1.73537 5.25463 20.56230 0.176879 -0.178261 0.144598 1.78085 2.60804 22.06511 0.305941 -0.047224 -0.050180 5.34060 0.30433 20.56230 0.176879 -0.178261 0.144598 5.38609 7.55834 22.06511 0.305941 -0.047224 -0.050180 3.18593 5.12079 22.98754 -0.068263 0.038302 -0.035576 3.18524 2.79864 19.56638 0.096479 -0.086656 0.148441 6.79116 0.17050 22.98754 -0.068263 0.038302 -0.035576 6.79047 7.74894 19.56638 0.096479 -0.086656 0.148441 1.37041 1.23020 17.19767 0.029842 -0.090723 -0.136335 5.83818 8.66986 13.38563 -0.055951 -0.128923 -0.119393 4.97564 6.18050 17.19767 0.029842 -0.090723 -0.136335 2.23294 3.71956 13.38563 -0.055951 -0.128923 -0.119393 2.33728 0.10864 16.59192 -0.231165 0.227475 -0.134170 4.87932 9.81003 13.96135 -0.251961 0.220219 -0.107439 5.94251 5.05894 16.59192 -0.231165 0.227475 -0.134170 1.27408 4.85973 13.96135 -0.251961 0.220219 -0.107439 1.52991 4.52813 16.84469 0.323127 0.100871 -0.023473 5.70087 5.39635 13.68107 0.275072 0.128230 -0.051335 5.13514 9.47843 16.84469 0.323127 0.100871 -0.023473 2.09564 0.44606 13.68107 0.275072 0.128230 -0.051335 2.17025 5.82526 17.45180 0.009902 -0.060423 -0.120610 5.01616 4.09081 13.09421 0.048657 -0.149593 -0.198361 5.77548 0.87497 17.45180 0.009902 -0.060423 -0.120610 1.41092 9.04110 13.09421 0.048657 -0.149593 -0.198361 0.99890 7.64965 16.50095 0.100513 -0.048451 -0.129455 6.24683 2.22251 14.01972 -0.012180 -0.025969 -0.229017 4.60413 2.69935 16.50095 0.100513 -0.048451 -0.129455 2.64159 7.17281 14.01972 -0.012180 -0.025969 -0.229017 0.27330 7.17810 15.14096 0.061665 0.028257 -0.079604 6.95301 2.74640 15.35973 0.119396 0.082269 -0.109851 3.87853 2.22780 15.14096 0.061665 0.028257 -0.079604 3.34777 7.69669 15.35973 0.119396 0.082269 -0.109851 0.70948 0.92673 19.81850 0.039844 0.224276 -0.200568 0.68876 7.01399 22.73387 0.030755 0.254253 -0.050480 4.31472 5.87702 19.81850 0.039844 0.224276 -0.200568 4.29399 2.06370 22.73387 0.030755 0.254253 -0.050480 1.86495 9.78949 20.09210 0.280787 -0.062295 -0.176697 1.87555 8.02624 22.43488 -0.142052 -0.136421 -0.012779 5.47018 4.83920 20.09210 0.280787 -0.062295 -0.176697 5.48079 3.07594 22.43488 -0.142052 -0.136421 -0.012779 0.96698 4.94358 20.01624 -0.396222 -0.095264 -0.256923 0.97235 2.95090 22.48947 -0.089091 -0.023055 -0.012156 4.57222 -0.00672 20.01624 -0.396222 -0.095264 -0.256923 4.57758 7.90120 22.48947 -0.089091 -0.023055 -0.012156 1.54500 6.14144 20.91554 -0.085839 0.245665 -0.068440 1.53019 1.78387 21.56151 -0.031586 -0.013185 -0.077355 5.15023 1.19114 20.91554 -0.085839 0.245665 -0.068440 5.13542 6.73416 21.56151 -0.031586 -0.013185 -0.077355 2.39078 5.22340 23.55106 -0.038647 -0.064819 0.033963 2.37020 2.69306 19.02822 -0.320965 -0.083158 -0.285136 5.99601 0.27310 23.55106 -0.038647 -0.064819 0.033963 5.97544 7.64336 19.02822 -0.320965 -0.083158 -0.285136 0.34761 0.22027 23.58976 0.117549 -0.017695 0.055953 0.37157 7.70829 18.97612 0.243644 -0.024111 -0.260921 3.95284 5.17056 23.58976 0.117549 -0.017695 0.055953 3.97680 2.75800 18.97612 0.243644 -0.024111 -0.260921 ----------------------------------------------------------------------------------- total drift: 0.035006 0.060039 -0.022898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.9824569182 eV energy without entropy= -500.9171998411 energy(sigma->0) = -500.94982838 d Force = 0.1415488E+00[ 0.146E-03, 0.283E+00] d Energy = 0.1420475E+00-0.499E-03 d Force =-0.6637451E+02[-0.662E+02,-0.666E+02] d Ewald =-0.6637776E+02 0.325E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.142048 1 .order -0.141549 -0.282952 -0.000146 (g-gl).g = 0.578E+00 g.g = 0.594E+00 gl.gl = 0.747E+00 g(Force) = 0.594E+00 g(Stress)= 0.000E+00 ortho =-0.153E-02 gamma = 0.77453 trial = 0.47768 opt step = 0.47792 (harmonic = 0.47792) maximal distance =0.02327620 next E = -500.982457 (d E = -0.14205) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1801340E-04 (-0.2651375E-05) number of electron 319.9999994 magnetization augmentation part 24.3109930 magnetization free energy = -0.496019819823E+03 energy without entropy= -0.495954311158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1934203E-03 (-0.3571180E-05) number of electron 319.9999994 magnetization augmentation part 24.3240203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0465 0.0465 free energy = -0.496020013243E+03 energy without entropy= -0.495955838480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1843654E-03 (-0.2803173E-05) number of electron 319.9999994 magnetization augmentation part 24.3121546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 1.0243 0.0505 free energy = -0.496019828878E+03 energy without entropy= -0.495954435120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1065250E-04 (-0.1443076E-05) number of electron 319.9999994 magnetization augmentation part 24.3119152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4425 1.2047 0.0505 0.0722 free energy = -0.496019839530E+03 energy without entropy= -0.495954419899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3553978E-06 (-0.2082203E-05) number of electron 319.9999994 magnetization augmentation part 24.3119152 magnetization free energy = -0.496019839886E+03 energy without entropy= -0.495954399638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1740 2 -41.1740 3 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-.451E+01 -.175E-03 0.103E-03 0.128E-02 0.408E+02 0.647E+01 -.288E+02 -.479E+02 -.745E+01 0.242E+02 0.673E+01 0.887E+00 0.433E+01 -.272E-04 0.246E-04 -.154E-03 -.677E+02 -.643E+01 -.230E+03 0.744E+02 0.687E+01 0.235E+03 -.658E+01 -.440E+00 -.494E+01 0.125E-03 0.135E-05 0.126E-02 -.386E+02 0.383E+01 -.288E+02 0.452E+02 -.422E+01 0.239E+02 -.633E+01 0.349E+00 0.460E+01 0.528E-04 -.119E-05 -.190E-03 -.677E+02 -.643E+01 -.230E+03 0.744E+02 0.687E+01 0.235E+03 -.658E+01 -.440E+00 -.494E+01 0.125E-03 0.764E-05 0.126E-02 -.386E+02 0.383E+01 -.288E+02 0.452E+02 -.422E+01 0.239E+02 -.633E+01 0.349E+00 0.460E+01 0.479E-04 0.431E-04 -.173E-04 ----------------------------------------------------------------------------------------------- 0.541E+02 -.358E+02 -.101E+03 0.853E-13 -.498E-12 -.137E-11 -.541E+02 0.358E+02 0.101E+03 -.277E-02 -.372E-02 0.899E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00391 -0.00221 15.16969 -0.006110 -0.026744 0.467433 3.60133 4.94808 15.16969 -0.006110 -0.026744 0.467433 6.75987 8.93620 21.12851 0.088982 0.034856 0.339638 3.15463 3.98590 21.12851 0.088982 0.034856 0.339638 3.22040 8.13607 18.25681 -0.110394 -0.112596 0.565838 3.97932 1.77100 12.35890 0.236945 0.358705 -0.382478 6.82564 3.18578 18.25681 -0.110394 -0.112596 0.565838 0.37408 6.72130 12.35890 0.236945 0.358705 -0.382478 0.67919 2.17792 18.60705 -0.008990 0.094571 0.127489 6.54576 7.74029 12.07032 -0.010272 -0.048179 0.229451 4.28442 7.12821 18.60705 -0.008990 0.094571 0.127489 2.94052 2.79000 12.07032 -0.010272 -0.048179 0.229451 3.18002 9.16051 19.37024 0.040859 0.018744 0.006275 4.03775 0.76247 11.29893 -0.039335 0.033338 0.241277 6.78526 4.21022 19.37024 0.040859 0.018744 0.006275 0.43251 5.71276 11.29893 -0.039335 0.033338 0.241277 3.54513 8.77009 16.96886 -0.028051 0.016864 0.073160 3.68797 1.13141 13.71368 -0.163247 -0.150805 0.343960 7.15036 3.81979 16.96886 -0.028051 0.016864 0.073160 0.08273 6.08170 13.71368 -0.163247 -0.150805 0.343960 1.89407 7.45659 18.19426 0.114306 0.080976 0.130810 5.30802 2.46065 12.50137 0.045180 0.006257 0.175120 5.49931 2.50630 18.19426 0.114306 0.080976 0.130810 1.70279 7.41095 12.50137 0.045180 0.006257 0.175120 1.57174 0.70180 16.39644 0.070846 -0.124596 0.134721 5.60363 9.18222 14.20597 0.057845 -0.217756 -0.010666 5.17697 5.65209 16.39644 0.070846 -0.124596 0.134721 1.99839 4.23193 14.20597 0.057845 -0.217756 -0.010666 2.39846 4.97519 17.01586 -0.135654 -0.076653 0.045857 4.86465 4.87067 13.67601 0.065523 -0.040823 -0.091728 6.00369 0.02490 17.01586 -0.135654 -0.076653 0.045857 1.25941 9.82097 13.67601 0.065523 -0.040823 -0.091728 0.36579 7.91070 15.81139 -0.284158 -0.017567 -0.106589 6.75884 1.95761 14.82790 -0.259551 -0.086230 0.003272 3.97103 2.96040 15.81139 -0.284158 -0.017567 -0.106589 3.15361 6.90791 14.82790 -0.259551 -0.086230 0.003272 1.07654 0.33354 20.53616 -0.256755 -0.023153 0.159438 1.06760 7.61162 22.04390 0.046061 0.066039 0.078771 4.68177 5.28384 20.53616 -0.256755 -0.023153 0.159438 4.67283 2.66132 22.04390 0.046061 0.066039 0.078771 1.73536 5.25462 20.56230 0.176886 -0.178132 0.144656 1.78085 2.60804 22.06511 0.306687 -0.047907 -0.050372 5.34059 0.30433 20.56230 0.176886 -0.178132 0.144656 5.38609 7.55833 22.06511 0.306687 -0.047907 -0.050372 3.18593 5.12079 22.98754 -0.067501 0.037815 -0.036231 3.18524 2.79864 19.56638 0.097229 -0.085838 0.148900 6.79116 0.17050 22.98754 -0.067501 0.037815 -0.036231 6.79047 7.74893 19.56638 0.097229 -0.085838 0.148900 1.37041 1.23020 17.19767 0.029668 -0.090687 -0.135985 5.83818 8.66986 13.38563 -0.056591 -0.128769 -0.118953 4.97565 6.18050 17.19767 0.029668 -0.090687 -0.135985 2.23294 3.71956 13.38563 -0.056591 -0.128769 -0.118953 2.33728 0.10865 16.59192 -0.231027 0.227220 -0.133875 4.87932 9.81003 13.96134 -0.252257 0.220375 -0.107489 5.94251 5.05894 16.59192 -0.231027 0.227220 -0.133875 1.27409 4.85973 13.96134 -0.252257 0.220375 -0.107489 1.52991 4.52813 16.84469 0.322910 0.100719 -0.023142 5.70087 5.39635 13.68107 0.275379 0.128347 -0.051249 5.13514 9.47843 16.84469 0.322910 0.100719 -0.023142 2.09564 0.44606 13.68107 0.275379 0.128347 -0.051249 2.17024 5.82526 17.45180 0.009882 -0.060339 -0.120293 5.01615 4.09081 13.09421 0.048494 -0.148689 -0.198393 5.77548 0.87497 17.45180 0.009882 -0.060339 -0.120293 1.41092 9.04110 13.09421 0.048494 -0.148689 -0.198393 0.99890 7.64965 16.50094 0.100488 -0.048463 -0.129034 6.24683 2.22251 14.01971 -0.012094 -0.026024 -0.228712 4.60413 2.69935 16.50094 0.100488 -0.048463 -0.129034 2.64160 7.17280 14.01971 -0.012094 -0.026024 -0.228712 0.27330 7.17810 15.14096 0.061663 0.028387 -0.079155 6.95301 2.74640 15.35972 0.119375 0.082329 -0.109232 3.87853 2.22781 15.14096 0.061663 0.028387 -0.079155 3.34777 7.69669 15.35972 0.119375 0.082329 -0.109232 0.70948 0.92673 19.81850 0.039797 0.224125 -0.200459 0.68876 7.01400 22.73388 0.030422 0.252083 -0.048335 4.31472 5.87702 19.81850 0.039797 0.224125 -0.200459 4.29399 2.06370 22.73388 0.030422 0.252083 -0.048335 1.86495 9.78949 20.09210 0.280815 -0.062379 -0.176540 1.87556 8.02624 22.43488 -0.139072 -0.134912 -0.010729 5.47018 4.83920 20.09210 0.280815 -0.062379 -0.176540 5.48079 3.07594 22.43488 -0.139072 -0.134912 -0.010729 0.96698 4.94358 20.01624 -0.396312 -0.095261 -0.256830 0.97235 2.95090 22.48946 -0.091502 -0.021831 -0.010779 4.57222 -0.00672 20.01624 -0.396312 -0.095261 -0.256830 4.57758 7.90119 22.48946 -0.091502 -0.021831 -0.010779 1.54500 6.14144 20.91553 -0.085935 0.245275 -0.068469 1.53019 1.78387 21.56151 -0.031486 -0.013339 -0.077168 5.15023 1.19114 20.91553 -0.085935 0.245275 -0.068469 5.13542 6.73417 21.56151 -0.031486 -0.013339 -0.077168 2.39078 5.22339 23.55107 -0.041971 -0.064135 0.035434 2.37020 2.69306 19.02822 -0.320977 -0.083239 -0.284985 5.99602 0.27310 23.55107 -0.041971 -0.064135 0.035434 5.97544 7.64336 19.02822 -0.320977 -0.083239 -0.284985 0.34760 0.22027 23.58976 0.119559 -0.017812 0.057042 0.37157 7.70829 18.97611 0.243445 -0.024165 -0.260667 3.95284 5.17056 23.58976 0.119559 -0.017812 0.057042 3.97680 2.75800 18.97611 0.243445 -0.024165 -0.260667 ----------------------------------------------------------------------------------- total drift: 0.040022 0.066335 -0.033390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.9824922278 eV energy without entropy= -500.9170519806 energy(sigma->0) = -500.94977210 d Force =-0.1058133E-06[-0.286E-06, 0.741E-07] d Energy = 0.3530957E-04-0.354E-04 d Force =-0.3368843E-01[-0.337E-01,-0.337E-01] d Ewald =-0.3368843E-01-0.582E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9654488E-01 (-0.3121867E+01) number of electron 320.0000008 magnetization augmentation part 24.4169549 magnetization free energy = -0.496116384410E+03 energy without entropy= -0.496074347372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1448140E+01 (-0.1214562E+00) number of electron 320.0000007 magnetization augmentation part 23.7699429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1820 0.1820 free energy = -0.497564524041E+03 energy without entropy= -0.497531128416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1415335E+01 (-0.3720772E-01) number of electron 320.0000008 magnetization augmentation part 24.2641634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5801 0.9733 0.1868 free energy = -0.496149189385E+03 energy without entropy= -0.496081061979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4063435E-01 (-0.1591583E-01) number of electron 320.0000008 magnetization augmentation part 24.4548536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 0.1997 1.0106 0.8843 free energy = -0.496189823735E+03 energy without entropy= -0.496162647747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3866202E-01 (-0.2423471E-02) number of electron 320.0000008 magnetization augmentation part 24.1838067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6459 1.2633 0.8875 0.2164 0.2164 free energy = -0.496228485751E+03 energy without entropy= -0.496171365080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2843548E-01 (-0.3421066E-02) number of electron 320.0000008 magnetization augmentation part 24.1873487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5723 1.3737 0.9178 0.2144 0.2144 0.1411 free energy = -0.496200050269E+03 energy without entropy= -0.496143828847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.5904024E-02 (-0.1309993E-01) number of electron 320.0000008 magnetization augmentation part 24.1915802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6185 1.8318 0.9910 0.2015 0.3205 0.3205 0.0455 free energy = -0.496194146245E+03 energy without entropy= -0.496142718553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4203413E-01 (-0.3714767E-02) number of electron 320.0000008 magnetization augmentation part 24.2718236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 2.2604 0.9252 0.8016 0.2013 0.3211 0.3211 0.0453 free energy = -0.496152112114E+03 energy without entropy= -0.496085151467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5387749E-02 (-0.2343604E-02) number of electron 320.0000008 magnetization augmentation part 24.3897992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 2.3443 0.8819 0.8819 0.4483 0.4483 0.2022 0.2852 0.0453 free energy = -0.496157499862E+03 energy without entropy= -0.496107603873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7178132E-02 (-0.9986482E-04) number of electron 320.0000008 magnetization augmentation part 24.2989932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.4417 1.0827 1.0827 0.7381 0.4416 0.4416 0.2022 0.2814 0.0453 free energy = -0.496150321730E+03 energy without entropy= -0.496084351694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2770105E-03 (-0.1421041E-04) number of electron 320.0000008 magnetization augmentation part 24.3353947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 2.5972 1.3870 1.3870 0.7918 0.7918 0.4077 0.4077 0.2023 0.2761 0.0453 free energy = -0.496150598741E+03 energy without entropy= -0.496088833877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4766028E-03 (-0.8602819E-05) number of electron 320.0000008 magnetization augmentation part 24.3080345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 2.6736 1.6370 1.3037 0.8482 0.8482 0.6515 0.4079 0.4079 0.2023 0.2761 0.0453 free energy = -0.496150122138E+03 energy without entropy= -0.496084897756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4454856E-04 (-0.3738012E-05) number of electron 320.0000008 magnetization augmentation part 24.3156769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 2.5678 1.4723 1.3749 1.0510 1.0510 0.8313 0.5629 0.4081 0.4081 0.2023 0.2760 0.0453 free energy = -0.496150077590E+03 energy without entropy= -0.496085598334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1296905E-04 (-0.6548281E-06) number of electron 320.0000008 magnetization augmentation part 24.3116931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 2.5465 1.6224 1.6224 1.1106 1.0458 0.7723 0.7723 0.5650 0.4084 0.4084 0.2023 0.2760 0.0453 free energy = -0.496150090559E+03 energy without entropy= -0.496085209986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3501849E-05 (-0.2382034E-06) number of electron 320.0000008 magnetization augmentation part 24.3116931 magnetization free energy = -0.496150087057E+03 energy without entropy= -0.496085666287E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1556 2 -41.1556 3 -44.6006 4 -44.6006 5 -99.3931 6 -96.3772 7 -99.3931 8 -96.3771 9 -79.1159 10 -76.2768 11 -79.1159 12 -76.2768 13 -79.1386 14 -76.1375 15 -79.1386 16 -76.1376 17 -78.8395 18 -76.3484 19 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289826 Edisp (eV): -4.96076 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77419.49145 77522.70567-83768.43149 -316.41860 1101.37963 421.32143 Hartree 82362.46066 82647.00044-76559.18381 -163.19502 509.11693 211.90762 E(xc) -1468.67930 -1470.34809 -1470.70359 -0.88514 3.32847 1.01099 Local ************************156056.96120 443.17005 -1454.32852 -574.14026 n-local -845.69583 -845.02237 -848.70597 -0.35800 5.45539 0.83471 augment 208.05434 214.10578 214.42248 2.34234 -10.37769 -3.95694 Kinetic 6076.26291 6159.02744 6165.56910 34.09223 -153.99796 -57.14034 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75133 -6.91986 -6.10981 0.05674 0.18687 0.01249 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0.828E-02 -.675E+02 -.616E+01 -.230E+03 0.741E+02 0.656E+01 0.235E+03 -.654E+01 -.413E+00 -.494E+01 -.857E-03 -.416E-04 0.439E-03 -.374E+02 0.324E+01 -.286E+02 0.436E+02 -.357E+01 0.240E+02 -.619E+01 0.288E+00 0.451E+01 0.282E-04 0.132E-05 0.837E-02 -.675E+02 -.616E+01 -.230E+03 0.741E+02 0.656E+01 0.235E+03 -.654E+01 -.413E+00 -.494E+01 -.856E-03 -.420E-04 0.440E-03 -.374E+02 0.324E+01 -.286E+02 0.436E+02 -.357E+01 0.240E+02 -.619E+01 0.288E+00 0.451E+01 0.299E-04 -.100E-04 0.832E-02 ----------------------------------------------------------------------------------------------- 0.456E+02 -.436E+02 -.100E+03 0.111E-11 -.417E-12 -.121E-12 -.456E+02 0.437E+02 0.981E+02 -.726E-02 0.284E-01 0.197E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00425 -0.00331 15.16755 -0.000813 -0.051052 0.403312 3.60098 4.94698 15.16755 -0.000813 -0.051052 0.403312 6.76188 8.94123 21.11962 0.087999 -0.002023 0.327168 3.15664 3.99094 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0.45123 13.67470 0.264048 0.065509 -0.045581 2.16771 5.82448 17.44502 0.015539 -0.023101 -0.085285 5.01562 4.08769 13.08450 0.070286 -0.002687 -0.074424 5.77295 0.87419 17.44502 0.015539 -0.023101 -0.085285 1.41038 9.03799 13.08450 0.070286 -0.002687 -0.074424 1.00204 7.64674 16.49019 0.028448 0.008235 -0.218179 6.25036 2.21933 14.00654 0.045352 -0.078805 -0.069321 4.60728 2.69645 16.49019 0.028448 0.008235 -0.218179 2.64512 7.16963 14.00654 0.045352 -0.078805 -0.069321 0.27656 7.18112 15.13207 0.031519 -0.027201 -0.136644 6.95782 2.74996 15.34846 0.122334 0.029728 -0.136134 3.88179 2.23083 15.13207 0.031519 -0.027201 -0.136644 3.35259 7.70025 15.34846 0.122334 0.029728 -0.136134 0.71249 0.93184 19.81432 0.048582 0.221184 -0.191586 0.68676 7.02384 22.73615 -0.022404 0.163664 0.032367 4.31773 5.88214 19.81432 0.048582 0.221184 -0.191586 4.29199 2.07355 22.73615 -0.022404 0.163664 0.032367 1.86806 9.79032 20.08716 0.257469 -0.038327 -0.149286 1.87378 8.02147 22.43524 0.147546 0.015689 0.120739 5.47329 4.84003 20.08716 0.257469 -0.038327 -0.149286 5.47901 3.07118 22.43524 0.147546 0.015689 0.120739 0.95950 4.94033 20.00650 -0.250091 -0.036005 -0.114131 0.97316 2.94637 22.48561 0.005143 -0.029432 -0.043617 4.56473 -0.00997 20.00650 -0.250091 -0.036005 -0.114131 4.57840 7.89667 22.48561 0.005143 -0.029432 -0.043617 1.54478 6.14588 20.90615 -0.062249 0.086440 -0.129894 1.52840 1.78649 21.55567 0.001186 -0.062433 -0.102900 5.15001 1.19559 20.90615 -0.062249 0.086440 -0.129894 5.13363 6.73679 21.55567 0.001186 -0.062433 -0.102900 2.39423 5.22027 23.55676 -0.122757 -0.062823 0.055965 2.36383 2.69132 19.02162 -0.029588 -0.049051 -0.093148 5.99947 0.26997 23.55676 -0.122757 -0.062823 0.055965 5.96906 7.64161 19.02162 -0.029588 -0.049051 -0.093148 0.34590 0.22014 23.59439 0.102585 -0.020789 0.006469 0.37742 7.70852 18.96851 0.064373 -0.019800 -0.133809 3.95113 5.17044 23.59439 0.102585 -0.020789 0.006469 3.98266 2.75822 18.96851 0.064373 -0.019800 -0.133809 ----------------------------------------------------------------------------------- total drift: -0.010560 0.064136 -0.042546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.1108446065 eV energy without entropy= -501.0464238364 energy(sigma->0) = -501.07863422 d Force = 0.1283165E+00[ 0.846E-01, 0.172E+00] d Energy = 0.1283524E+00-0.359E-04 d Force =-0.3071684E+02[-0.305E+02,-0.309E+02] d Ewald =-0.3071624E+02-0.598E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.128352 1 .order -0.128317 -0.172001 -0.084632 (g-gl).g = 0.360E+00 g.g = 0.361E+00 gl.gl = 0.594E+00 g(Force) = 0.361E+00 g(Stress)= 0.000E+00 ortho =-0.117E-02 gamma = 0.60623 trial = 0.47772 opt step = 0.94049 (harmonic = 0.94049) maximal distance =0.03108758 next E = -501.151800 (d E = -0.16931) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8362598E-02 (-0.2931811E+01) number of electron 320.0000007 magnetization augmentation part 24.4093436 magnetization free energy = -0.496158453156E+03 energy without entropy= -0.496116475389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1259852E+01 (-0.1109728E+00) number of electron 320.0000006 magnetization augmentation part 23.8578002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2031 0.2031 free energy = -0.497418304877E+03 energy without entropy= -0.497371124796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1226083E+01 (-0.3303715E-01) number of electron 320.0000006 magnetization augmentation part 24.2684647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5750 0.9413 0.2086 free energy = -0.496192222055E+03 energy without entropy= -0.496123824996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4057508E-01 (-0.1112592E-01) number of electron 320.0000007 magnetization augmentation part 24.4514414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 0.2318 1.0585 0.6418 free energy = -0.496232797132E+03 energy without entropy= -0.496207566845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1649245E-01 (-0.2438787E-02) number of electron 320.0000006 magnetization augmentation part 24.1785785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5668 1.1606 0.7109 0.1978 0.1978 free energy = -0.496249289587E+03 energy without entropy= -0.496191495489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1177556E-01 (-0.1401001E-01) number of electron 320.0000006 magnetization augmentation part 24.1890898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5190 1.2846 0.7724 0.2399 0.2399 0.0580 free energy = -0.496237514024E+03 energy without entropy= -0.496188533148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4053818E-01 (-0.1010558E-01) number of electron 320.0000006 magnetization augmentation part 24.2561885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6151 1.8516 0.9652 0.2844 0.2844 0.2552 0.0500 free energy = -0.496196975843E+03 energy without entropy= -0.496130387055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4341859E-02 (-0.2549516E-02) number of electron 320.0000007 magnetization augmentation part 24.3502686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6855 2.2450 0.9660 0.7650 0.2347 0.2688 0.2688 0.0499 free energy = -0.496192633983E+03 energy without entropy= -0.496135189189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1227685E-02 (-0.1911486E-03) number of electron 320.0000007 magnetization augmentation part 24.3314412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7435 2.4095 0.9652 0.9652 0.7729 0.2746 0.2746 0.2359 0.0499 free energy = -0.496191406299E+03 energy without entropy= -0.496130525801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1222797E-03 (-0.4673651E-04) number of electron 320.0000007 magnetization augmentation part 24.3292156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 2.5366 1.2512 1.2512 0.7170 0.7170 0.2359 0.2736 0.2736 0.0499 free energy = -0.496191284019E+03 energy without entropy= -0.496129743764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3995380E-03 (-0.1599416E-04) number of electron 320.0000007 magnetization augmentation part 24.2928152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7919 2.5544 1.3094 1.3094 0.7485 0.7485 0.2729 0.2729 0.2357 0.4169 0.0499 free energy = -0.496191683557E+03 energy without entropy= -0.496125725339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6098069E-03 (-0.8135741E-05) number of electron 320.0000007 magnetization augmentation part 24.3120756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 2.5828 1.3806 1.3806 0.9173 0.9173 0.7809 0.2729 0.2729 0.2357 0.4653 0.0499 free energy = -0.496191073750E+03 energy without entropy= -0.496127086023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1969732E-04 (-0.1722066E-05) number of electron 320.0000007 magnetization augmentation part 24.3111599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 2.6108 1.5066 1.5066 1.0409 1.0409 0.7951 0.7951 0.2729 0.2729 0.2357 0.4535 0.0499 free energy = -0.496191093447E+03 energy without entropy= -0.496126987682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1312874E-04 (-0.4891258E-06) number of electron 320.0000007 magnetization augmentation part 24.3158302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 2.6203 1.7832 1.7832 1.1752 0.8883 0.8883 0.7997 0.7997 0.2729 0.2729 0.2357 0.4558 0.0499 free energy = -0.496191080319E+03 energy without entropy= -0.496127595080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1072975E-04 (-0.4209534E-06) number of electron 320.0000007 magnetization augmentation part 24.3151970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 2.5859 2.2752 1.5562 1.1933 1.0445 1.0445 0.8026 0.8026 0.6191 0.2729 0.2729 0.2357 0.4552 0.0499 free energy = -0.496191091048E+03 energy without entropy= -0.496127525120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8287217E-05 (-0.1406159E-06) number of electron 320.0000007 magnetization augmentation part 24.3151970 magnetization free energy = -0.496191099336E+03 energy without entropy= -0.496127654718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1344 2 -41.1344 3 -44.5911 4 -44.5911 5 -99.3567 6 -96.3494 7 -99.3567 8 -96.3494 9 -79.1002 10 -76.2674 11 -79.1002 12 -76.2673 13 -79.1196 14 -76.1374 15 -79.1196 16 -76.1375 17 -78.7575 18 -76.2665 19 -78.7575 20 -76.2665 21 -79.0442 22 -76.3066 23 -79.0442 24 -76.3066 25 -78.0689 26 -76.8222 27 -78.0689 28 -76.8222 29 -78.1153 30 -76.6614 31 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0.240E+02 -.605E+01 0.232E+00 0.443E+01 0.385E-04 0.540E-05 0.395E-02 -.672E+02 -.589E+01 -.230E+03 0.738E+02 0.627E+01 0.235E+03 -.651E+01 -.386E+00 -.494E+01 -.354E-03 -.106E-04 0.397E-03 -.362E+02 0.269E+01 -.285E+02 0.421E+02 -.295E+01 0.240E+02 -.605E+01 0.232E+00 0.443E+01 0.394E-04 0.269E-05 0.393E-02 ----------------------------------------------------------------------------------------------- 0.371E+02 -.512E+02 -.965E+02 0.988E-12 -.654E-12 0.286E-11 -.371E+02 0.512E+02 0.955E+02 -.946E-03 0.842E-02 0.907E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00459 -0.00437 15.16549 0.001990 -0.072472 0.345048 3.60064 4.94592 15.16549 0.001990 -0.072472 0.345048 6.76382 8.94611 21.11102 0.088579 -0.040851 0.315833 3.15858 3.99582 21.11102 0.088579 -0.040851 0.315833 3.21658 8.13534 18.28422 0.307903 0.295403 0.317362 3.97668 1.77694 12.35524 0.718829 0.412314 0.974640 6.82181 3.18504 18.28422 0.307903 0.295403 0.317362 0.37145 6.72724 12.35524 0.718829 0.412314 0.974640 0.67861 2.18660 18.63562 0.117502 -0.093818 0.188118 6.54897 7.73949 12.08941 -0.278491 0.293632 0.052063 4.28384 7.13689 18.63562 0.117502 -0.093818 0.188118 2.94373 2.78920 12.08941 -0.278491 0.293632 0.052063 3.18162 9.16848 19.39102 0.016616 0.023869 0.119446 4.03679 0.76903 11.32056 0.045453 -0.422172 -0.350347 6.78685 4.21818 19.39102 0.016616 0.023869 0.119446 0.43155 5.71932 11.32056 0.045453 -0.422172 -0.350347 3.54206 8.76375 16.99994 0.004056 0.097514 -0.097094 3.68569 1.12972 13.73246 -0.016868 0.093636 -0.162663 7.14730 3.81345 16.99994 0.004056 0.097514 -0.097094 0.08046 6.08002 13.73246 -0.016868 0.093636 -0.162663 1.90173 7.46603 18.22431 -0.400838 -0.256038 0.145362 5.31924 2.46814 12.52414 -0.347809 -0.178872 -0.016872 5.50697 2.51573 18.22431 -0.400838 -0.256038 0.145362 1.71400 7.41844 12.52414 -0.347809 -0.178872 -0.016872 1.56594 0.69282 16.39984 -0.586380 0.316498 -0.107959 5.59101 9.17220 14.20306 -0.077043 -0.052052 -0.243089 5.17118 5.64312 16.39984 -0.586380 0.316498 -0.107959 1.98578 4.22191 14.20306 -0.077043 -0.052052 -0.243089 2.40339 4.96288 17.03540 0.446248 0.229770 0.109484 4.88677 4.86244 13.68104 -0.023973 -0.206266 -0.202942 6.00862 0.01258 17.03540 0.446248 0.229770 0.109484 1.28153 9.81273 13.68104 -0.023973 -0.206266 -0.202942 0.34023 7.90191 15.81272 -0.056353 -0.029343 0.183498 6.72809 1.95037 14.83937 -0.377054 0.118319 -0.220731 3.94546 2.95162 15.81272 -0.056353 -0.029343 0.183498 3.12286 6.90066 14.83937 -0.377054 0.118319 -0.220731 1.07935 0.33806 20.52767 -0.252452 -0.068472 0.148995 1.07299 7.61876 22.05386 -0.454396 -0.045052 -0.397500 4.68458 5.28836 20.52767 -0.252452 -0.068472 0.148995 4.67822 2.66847 22.05386 -0.454396 -0.045052 -0.397500 1.71733 5.24043 20.57614 -0.171312 0.066379 0.030210 1.79344 2.59354 22.07456 0.094600 0.076080 0.034432 5.32257 0.29013 20.57614 -0.171312 0.066379 0.030210 5.39867 7.54384 22.07456 0.094600 0.076080 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0.025371 0.003327 -0.057942 1.40986 9.03497 13.07511 0.092762 0.136062 0.048504 1.00509 7.64393 16.47977 -0.054552 0.067543 -0.309369 6.25377 2.21626 13.99378 0.093963 -0.137119 0.098544 4.61033 2.69363 16.47977 -0.054552 0.067543 -0.309369 2.64854 7.16656 13.99378 0.093963 -0.137119 0.098544 0.27971 7.18405 15.12346 0.000614 -0.069073 -0.181538 6.96249 2.75341 15.33756 0.116775 -0.051264 -0.174696 3.88495 2.23375 15.12346 0.000614 -0.069073 -0.181538 3.35725 7.70371 15.33756 0.116775 -0.051264 -0.174696 0.71540 0.93679 19.81027 0.055820 0.218908 -0.182885 0.68482 7.03338 22.73836 -0.077901 0.075333 0.114267 4.32064 5.88709 19.81027 0.055820 0.218908 -0.182885 4.29005 2.08309 22.73836 -0.077901 0.075333 0.114267 1.87108 9.79113 20.08237 0.235262 -0.015046 -0.122334 1.87206 8.01685 22.43559 0.452203 0.171619 0.259354 5.47631 4.84083 20.08237 0.235262 -0.015046 -0.122334 5.47729 3.06656 22.43559 0.452203 0.171619 0.259354 0.95225 4.93718 19.99706 -0.117575 0.014570 0.025808 0.97395 2.94199 22.48187 0.099915 -0.036458 -0.072636 4.55748 -0.01311 19.99706 -0.117575 0.014570 0.025808 4.57918 7.89229 22.48187 0.099915 -0.036458 -0.072636 1.54456 6.15019 20.89706 -0.037812 -0.085409 -0.188461 1.52667 1.78904 21.55002 0.035804 -0.103050 -0.122915 5.14979 1.19989 20.89706 -0.037812 -0.085409 -0.188461 5.13190 6.73933 21.55002 0.035804 -0.103050 -0.122915 2.39757 5.21724 23.56228 -0.203209 -0.061814 0.075942 2.35765 2.68963 19.01522 0.234106 -0.021252 0.081418 6.00281 0.26695 23.56228 -0.203209 -0.061814 0.075942 5.96289 7.63993 19.01522 0.234106 -0.021252 0.081418 0.34425 0.22002 23.59888 0.087182 -0.023041 -0.043199 0.38309 7.70873 18.96114 -0.104964 -0.018833 -0.012629 3.94948 5.17032 23.59888 0.087182 -0.023041 -0.043199 3.98833 2.75844 18.96114 -0.104964 -0.018833 -0.012629 ----------------------------------------------------------------------------------- total drift: 0.009007 0.054325 -0.037622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.1499566156 eV energy without entropy= -501.0865119978 energy(sigma->0) = -501.11823431 d Force = 0.3908011E-01[-0.382E-02, 0.820E-01] d Energy = 0.3911201E-01-0.319E-04 d Force =-0.2939117E+02[-0.292E+02,-0.296E+02] d Ewald =-0.2939049E+02-0.684E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6243994E-01 (-0.1145311E+01) number of electron 320.0000001 magnetization augmentation part 24.2912440 magnetization free energy = -0.496253530991E+03 energy without entropy= -0.496188730673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4240454E-01 (-0.2610287E-01) number of electron 320.0000002 magnetization augmentation part 24.4153745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2330 0.2330 free energy = -0.496295935531E+03 energy without entropy= -0.496262334606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1533950E-01 (-0.1689124E-02) number of electron 320.0000001 magnetization augmentation part 24.1668345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4295 0.7905 0.0685 free energy = -0.496311275031E+03 energy without entropy= -0.496253079431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3819015E-01 (-0.6428193E-02) number of electron 320.0000001 magnetization augmentation part 24.2905384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5283 1.0510 0.4641 0.0699 free energy = -0.496273084879E+03 energy without entropy= -0.496208570975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3641814E-03 (-0.1803413E-02) number of electron 320.0000001 magnetization augmentation part 24.3134116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 1.6030 0.9426 0.0701 0.3254 free energy = -0.496272720698E+03 energy without entropy= -0.496211513751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2124609E-02 (-0.1775464E-02) number of electron 320.0000001 magnetization augmentation part 24.3122019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6239 1.6839 0.9476 0.3276 0.0700 0.0904 free energy = -0.496274845307E+03 energy without entropy= -0.496215727352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2147777E-02 (-0.3732812E-02) number of electron 320.0000001 magnetization augmentation part 24.3133314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7050 2.1359 0.9118 0.7268 0.3250 0.0701 0.0605 free energy = -0.496272697530E+03 energy without entropy= -0.496212048250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6222657E-03 (-0.3264134E-03) number of electron 320.0000001 magnetization augmentation part 24.2952167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7506 2.3700 0.9531 0.9531 0.5177 0.3297 0.0701 0.0604 free energy = -0.496272075264E+03 energy without entropy= -0.496208063252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4372009E-04 (-0.2252294E-04) number of electron 320.0000001 magnetization augmentation part 24.3047281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 2.4206 1.3731 0.9689 0.9689 0.4852 0.3310 0.0701 0.0604 free energy = -0.496272031544E+03 energy without entropy= -0.496209498176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8713589E-05 (-0.3251809E-05) number of electron 320.0000001 magnetization augmentation part 24.3047281 magnetization free energy = -0.496272022831E+03 energy without entropy= -0.496208812411E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 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----------------------------------------------------------------------------------- -0.00477 -0.00552 15.16680 -0.003136 -0.085768 0.278952 3.60046 4.94478 15.16680 -0.003136 -0.085768 0.278952 6.76559 8.94863 21.10834 0.073792 -0.073566 0.282351 3.16035 3.99834 21.10834 0.073792 -0.073566 0.282351 3.21773 8.13728 18.29434 0.175974 0.182615 0.157471 3.98117 1.78164 12.36130 0.507297 0.189064 0.751407 6.82297 3.18698 18.29434 0.175974 0.182615 0.157471 0.37593 6.73193 12.36130 0.507297 0.189064 0.751407 0.67930 2.18839 18.64512 0.110635 -0.089207 0.190929 6.54785 7.74140 12.09522 -0.194315 0.233829 0.046154 4.28453 7.13868 18.64512 0.110635 -0.089207 0.190929 2.94262 2.79111 12.09522 -0.194315 0.233829 0.046154 3.18219 9.17092 19.39780 0.021105 0.071128 0.171657 4.03684 0.76782 11.32416 0.046312 -0.228046 -0.181181 6.78742 4.22062 19.39780 0.021105 0.071128 0.171657 0.43161 5.71811 11.32416 0.046312 -0.228046 -0.181181 3.54122 8.76265 17.00808 0.020816 0.118247 -0.079025 3.68492 1.12992 13.73662 0.020171 0.128403 -0.159636 7.14645 3.81236 17.00808 0.020816 0.118247 -0.079025 0.07969 6.08022 13.73662 0.020171 0.128403 -0.159636 1.90099 7.46685 18.23392 -0.301118 -0.217766 0.161786 5.31989 2.46897 12.53049 -0.254972 -0.145153 -0.036093 5.50623 2.51655 18.23392 -0.301118 -0.217766 0.161786 1.71466 7.41927 12.53049 -0.254972 -0.145153 -0.036093 1.56002 0.69258 16.40002 -0.409031 0.162542 -0.155628 5.58686 9.16897 14.20046 -0.116554 0.050674 -0.189658 5.16525 5.64287 16.40002 -0.409031 0.162542 -0.155628 1.98163 4.21868 14.20046 -0.116554 0.050674 -0.189658 2.40804 4.96105 17.04176 0.339098 0.126130 0.036554 4.89289 4.85859 13.68099 0.014673 -0.104800 -0.152125 6.01328 0.01075 17.04176 0.339098 0.126130 0.036554 1.28765 9.80888 13.68099 0.014673 -0.104800 -0.152125 0.33254 7.89920 15.81444 -0.070456 -0.072124 0.117520 6.71659 1.94917 14.84102 -0.331562 0.157528 -0.165803 3.93777 2.94890 15.81444 -0.070456 -0.072124 0.117520 3.11136 6.89946 14.84102 -0.331562 0.157528 -0.165803 1.07831 0.33885 20.52633 -0.161509 -0.077745 0.025017 1.07121 7.62047 22.05380 -0.299200 0.042803 -0.346407 4.68354 5.28915 20.52633 -0.161509 -0.077745 0.025017 4.67645 2.67017 22.05380 -0.299200 0.042803 -0.346407 1.71096 5.23687 20.58029 -0.235964 0.068358 -0.026777 1.79771 2.58997 22.07750 0.033388 0.035539 0.003300 5.31619 0.28658 20.58029 -0.235964 0.068358 -0.026777 5.40294 7.54027 22.07750 0.033388 0.035539 0.003300 3.18459 5.12923 22.99199 0.089623 0.043758 0.046670 3.18983 2.78070 19.55657 -0.116801 -0.079622 -0.345524 6.78982 0.17893 22.99199 0.089623 0.043758 0.046670 6.79506 7.73100 19.55657 -0.116801 -0.079622 -0.345524 1.37663 1.22743 17.19318 -0.029511 0.055768 0.056323 5.82903 8.65680 13.37323 -0.112246 0.025293 0.110371 4.98187 6.17772 17.19318 -0.029511 0.055768 0.056323 2.22379 3.70650 13.37323 -0.112246 0.025293 0.110371 2.32899 0.12521 16.57604 0.322502 -0.201269 0.004959 4.86889 9.82391 13.95038 0.047921 -0.088289 0.003749 5.93422 5.07551 16.57604 0.322502 -0.201269 0.004959 1.26366 4.87362 13.95038 0.047921 -0.088289 0.003749 1.55391 4.53631 16.82882 -0.210167 -0.245569 -0.094120 5.72086 5.40946 13.66468 0.142426 -0.089956 -0.038366 5.15915 9.48661 16.82882 -0.210167 -0.245569 -0.094120 2.11563 0.45916 13.66468 0.142426 -0.089956 -0.038366 2.16403 5.82331 17.43423 0.023623 0.078032 -0.014954 5.01547 4.08392 13.07003 0.114009 0.150142 0.061298 5.76926 0.87301 17.43423 0.023623 0.078032 -0.014954 1.41023 9.03422 13.07003 0.114009 0.150142 0.061298 1.00646 7.64279 16.47149 -0.021455 0.071160 -0.271279 6.25644 2.21348 13.98712 0.071574 -0.126269 0.104370 4.61169 2.69250 16.47149 -0.021455 0.071160 -0.271279 2.65120 7.16378 13.98712 0.071574 -0.126269 0.104370 0.28154 7.18524 15.11716 -0.016136 -0.028050 -0.139181 6.96604 2.75503 15.32998 0.101530 -0.112769 -0.213027 3.88678 2.23494 15.11716 -0.016136 -0.028050 -0.139181 3.36080 7.70533 15.32998 0.101530 -0.112769 -0.213027 0.71750 0.94126 19.80660 0.072997 0.170524 -0.117857 0.68313 7.03945 22.74047 -0.110297 0.036903 0.129652 4.32273 5.89155 19.80660 0.072997 0.170524 -0.117857 4.28836 2.08915 22.74047 -0.110297 0.036903 0.129652 1.87454 9.79148 20.07871 0.123237 0.043028 -0.044784 1.87436 8.01543 22.43768 0.340054 0.125304 0.188925 5.47977 4.84119 20.07871 0.123237 0.043028 -0.044784 5.47959 3.06514 22.43768 0.340054 0.125304 0.188925 0.94720 4.93547 19.99179 -0.030177 0.050807 0.117992 0.97513 2.93919 22.47919 0.125245 -0.026821 -0.072063 4.55243 -0.01482 19.99179 -0.030177 0.050807 0.117992 4.58037 7.88949 22.47919 0.125245 -0.026821 -0.072063 1.54416 6.15205 20.89042 -0.038686 -0.120033 -0.196303 1.52593 1.78976 21.54586 0.075913 -0.073308 -0.095157 5.14939 1.20176 20.89042 -0.038686 -0.120033 -0.196303 5.13116 6.74005 21.54586 0.075913 -0.073308 -0.095157 2.39802 5.21504 23.56602 -0.164416 -0.068339 0.031389 2.35579 2.68850 19.01212 0.276473 -0.018339 0.095874 6.00326 0.26474 23.56602 -0.164416 -0.068339 0.031389 5.96102 7.63879 19.01212 0.276473 -0.018339 0.095874 0.34393 0.21979 23.60116 0.092046 -0.023355 -0.054519 0.38561 7.70872 18.95678 -0.154723 -0.021416 0.014793 3.94916 5.17008 23.60116 0.092046 -0.023355 -0.054519 3.99084 2.75843 18.95678 -0.154723 -0.021416 0.014793 ----------------------------------------------------------------------------------- total drift: 0.055982 0.086195 0.039748 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2299370884 eV energy without entropy= -501.1667266691 energy(sigma->0) = -501.19833188 d Force = 0.7979723E-01[ 0.673E-01, 0.923E-01] d Energy = 0.7998047E-01-0.183E-03 d Force =-0.1319219E+02[-0.131E+02,-0.133E+02] d Ewald =-0.1319201E+02-0.186E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.079980 1 .order -0.079797 -0.092331 -0.067264 (g-gl).g = 0.639E+00 g.g = 0.626E+00 gl.gl = 0.361E+00 g(Force) = 0.626E+00 g(Stress)= 0.000E+00 ortho =-0.826E-02 gamma = 1.77117 trial = 0.15112 opt step = 0.50480 (harmonic = 0.55662) maximal distance =0.03378762 next E = -501.310998 (d E = -0.16104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1275198E-01 (-0.6273704E+01) number of electron 320.0000007 magnetization augmentation part 24.2351315 magnetization free energy = -0.496259279562E+03 energy without entropy= -0.496193077533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2340466E+00 (-0.1490695E+00) number of electron 320.0000008 magnetization augmentation part 24.4138272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4757 0.4757 free energy = -0.496493326127E+03 energy without entropy= -0.496471854182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1760349E-01 (-0.1250620E-01) number of electron 320.0000007 magnetization augmentation part 24.1117294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4871 0.8071 0.1671 free energy = -0.496510929614E+03 energy without entropy= -0.496456299257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1371800E+00 (-0.2187089E-01) number of electron 320.0000008 magnetization augmentation part 24.3168533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 0.8721 0.5366 0.1490 free energy = -0.496373749596E+03 energy without entropy= -0.496326080769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.6322503E-01 (-0.6675222E-01) number of electron 320.0000007 magnetization augmentation part 24.1722460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5735 1.2719 0.7466 0.1770 0.0987 free energy = -0.496436974627E+03 energy without entropy= -0.496393148548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7383977E-01 (-0.1529072E-01) number of electron 320.0000007 magnetization augmentation part 24.2621318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 1.7390 0.9365 0.4603 0.1764 0.0982 free energy = -0.496363134860E+03 energy without entropy= -0.496300706448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1745701E-03 (-0.2970366E-02) number of electron 320.0000007 magnetization augmentation part 24.2857395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7977 2.2980 0.8887 0.8887 0.4397 0.1733 0.0978 free energy = -0.496363309430E+03 energy without entropy= -0.496305858203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1104580E-01 (-0.1766666E-02) number of electron 320.0000007 magnetization augmentation part 24.1701788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.3172 0.9182 0.9182 0.4197 0.1758 0.0977 0.1243 free energy = -0.496374355231E+03 energy without entropy= -0.496307973308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1054448E-01 (-0.9772034E-03) number of electron 320.0000007 magnetization augmentation part 24.2271367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7451 2.3718 1.0457 0.8165 0.8165 0.0978 0.1706 0.3208 0.3208 free energy = -0.496363810754E+03 energy without entropy= -0.496297786447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1048129E-02 (-0.4031438E-04) number of electron 320.0000007 magnetization augmentation part 24.2399841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8697 2.4296 1.8457 0.9610 0.8497 0.8497 0.3704 0.0978 0.1699 0.2533 free energy = -0.496362762625E+03 energy without entropy= -0.496297689754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6452605E-03 (-0.1369795E-04) number of electron 320.0000007 magnetization augmentation part 24.2546932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 2.5467 1.8599 1.0774 0.8111 0.8111 0.7192 0.3651 0.0978 0.1700 0.2563 free energy = -0.496362117364E+03 energy without entropy= -0.496298796584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1344428E-03 (-0.7466201E-05) number of electron 320.0000007 magnetization augmentation part 24.2631856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8375 2.4909 1.7811 1.1236 0.7780 0.7780 0.7665 0.6049 0.3659 0.0978 0.1700 0.2559 free energy = -0.496361982921E+03 energy without entropy= -0.496299895779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2818331E-05 (-0.2495745E-05) number of electron 320.0000007 magnetization augmentation part 24.2631856 magnetization free energy = -0.496361980103E+03 energy without entropy= -0.496300412493E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1871 2 -41.1871 3 -44.5528 4 -44.5528 5 -99.3801 6 -96.3741 7 -99.3800 8 -96.3744 9 -79.1523 10 -76.2454 11 -79.1523 12 -76.2444 13 -79.2574 14 -76.0568 15 -79.2574 16 -76.0571 17 -78.7357 18 -76.3154 19 -78.7357 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289822 Edisp (eV): -4.95523 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77557.00031 77612.92140-83923.52535 -294.76467 1082.45050 439.19212 Hartree 82487.11549 82752.68160-76697.41662 -152.60065 505.38184 218.75448 E(xc) -1467.80388 -1469.66222 -1470.01445 -0.82469 3.24567 1.04719 Local ************************156349.19765 414.13647 -1438.41686 -596.94764 n-local -842.92746 -843.45896 -847.91345 -0.37135 5.59113 1.32690 augment 207.77660 214.01777 214.03484 2.16150 -9.91894 -4.10624 Kinetic 6069.68199 6157.58633 6162.24570 31.44406 -148.56084 -59.97678 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71888 -6.91705 -6.08302 0.05619 0.23183 0.02652 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0.633E-02 -.669E+02 -.530E+01 -.230E+03 0.735E+02 0.562E+01 0.235E+03 -.647E+01 -.326E+00 -.497E+01 -.769E-03 -.759E-04 0.237E-02 -.345E+02 0.134E+01 -.282E+02 0.401E+02 -.150E+01 0.240E+02 -.590E+01 0.116E+00 0.428E+01 0.376E-03 -.400E-04 0.643E-02 -.669E+02 -.530E+01 -.230E+03 0.735E+02 0.562E+01 0.235E+03 -.647E+01 -.326E+00 -.497E+01 -.769E-03 -.770E-04 0.237E-02 -.345E+02 0.134E+01 -.282E+02 0.401E+02 -.150E+01 0.240E+02 -.590E+01 0.116E+00 0.428E+01 0.376E-03 -.266E-04 0.640E-02 ----------------------------------------------------------------------------------------------- 0.279E+02 -.606E+02 -.795E+02 0.242E-12 0.662E-12 -.476E-11 -.279E+02 0.606E+02 0.777E+02 0.365E-02 0.306E-01 0.193E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00519 -0.00820 15.16989 -0.009005 -0.111656 0.132371 3.60004 4.94210 15.16989 -0.009005 -0.111656 0.132371 6.76973 8.95454 21.10208 0.039403 -0.136566 0.201947 3.16449 4.00424 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2.12927 0.46600 13.65568 -0.090996 -0.304117 -0.034074 2.16114 5.82233 17.42435 0.026680 0.237242 0.075080 5.01635 4.08216 13.05813 0.162430 0.192588 0.101417 5.76638 0.87204 17.42435 0.026680 0.237242 0.075080 1.41111 9.03246 13.05813 0.162430 0.192588 0.101417 1.00965 7.64013 16.45211 0.038226 0.091440 -0.198877 6.26266 2.20698 13.97154 0.035906 -0.115075 0.148525 4.61489 2.68984 16.45211 0.038226 0.091440 -0.198877 2.65743 7.15728 13.97154 0.035906 -0.115075 0.148525 0.28583 7.18802 15.10240 -0.064837 0.077340 -0.023067 6.97434 2.75883 15.31224 0.048368 -0.301073 -0.314118 3.89106 2.23772 15.10240 -0.064837 0.077340 -0.023067 3.36911 7.70912 15.31224 0.048368 -0.301073 -0.314118 0.72239 0.95170 19.79800 0.109991 0.060836 0.034000 0.67917 7.05364 22.74540 -0.183291 -0.040808 0.159794 4.32763 5.90199 19.79800 0.109991 0.060836 0.034000 4.28441 2.10335 22.74540 -0.183291 -0.040808 0.159794 1.88263 9.79231 20.07014 -0.121649 0.171302 0.130244 1.87975 8.01211 22.44258 0.073717 0.020335 0.020288 5.48787 4.84202 20.07014 -0.121649 0.171302 0.130244 5.48498 3.06181 22.44258 0.073717 0.020335 0.020288 0.93537 4.93146 19.97945 0.167479 0.130925 0.338028 0.97790 2.93264 22.47289 0.202404 -0.010080 -0.075046 4.54061 -0.01883 19.97945 0.167479 0.130925 0.338028 4.58314 7.88293 22.47289 0.202404 -0.010080 -0.075046 1.54322 6.15643 20.87490 -0.032512 -0.228234 -0.218991 1.52420 1.79144 21.53611 0.176938 0.000072 -0.023021 5.14845 1.20613 20.87490 -0.032512 -0.228234 -0.218991 5.12943 6.74173 21.53611 0.176938 0.000072 -0.023021 2.39908 5.20989 23.57478 -0.059061 -0.083108 -0.079444 2.35142 2.68585 19.00485 0.380944 -0.009052 0.134201 6.00432 0.25959 23.57478 -0.059061 -0.083108 -0.079444 5.95666 7.63615 19.00485 0.380944 -0.009052 0.134201 0.34318 0.21923 23.60649 0.096649 -0.021506 -0.086111 0.39149 7.70870 18.94659 -0.269152 -0.026094 0.081543 3.94842 5.16953 23.60649 0.096649 -0.021506 -0.086111 3.99673 2.75840 18.94659 -0.269152 -0.026094 0.081543 ----------------------------------------------------------------------------------- total drift: -0.010776 -0.026400 0.064405 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.3172120856 eV energy without entropy= -501.2556444758 energy(sigma->0) = -501.28642828 d Force = 0.8707991E-01[ 0.167E-01, 0.157E+00] d Energy = 0.8727500E-01-0.195E-03 d Force =-0.3005143E+02[-0.295E+02,-0.306E+02] d Ewald =-0.3004827E+02-0.317E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4921082E-01 (-0.7210700E+00) number of electron 320.0000010 magnetization augmentation part 24.2759909 magnetization free energy = -0.496411193744E+03 energy without entropy= -0.496350675375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2604176E-01 (-0.1719646E-01) number of electron 320.0000010 magnetization augmentation part 24.1724560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2252 0.2252 free energy = -0.496437235504E+03 energy without entropy= -0.496371491387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1627363E-01 (-0.1334733E-01) number of electron 320.0000010 magnetization augmentation part 24.3878164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4748 0.8812 0.0683 free energy = -0.496453509130E+03 energy without entropy= -0.496426843197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3040508E-01 (-0.5537665E-03) number of electron 320.0000010 magnetization augmentation part 24.2876660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7240 1.2257 0.8771 0.0692 free energy = -0.496423104054E+03 energy without entropy= -0.496364863155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9953739E-03 (-0.1434296E-02) number of electron 320.0000010 magnetization augmentation part 24.2647613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6555 1.4601 0.9137 0.0692 0.1791 free energy = -0.496424099427E+03 energy without entropy= -0.496362976781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.4958335E-02 (-0.9921784E-02) number of electron 320.0000010 magnetization augmentation part 24.2539505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 2.0276 0.9609 0.3955 0.0693 0.0598 free energy = -0.496429057763E+03 energy without entropy= -0.496370306361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.6541803E-02 (-0.1183151E-02) number of electron 320.0000010 magnetization augmentation part 24.2590809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7458 2.2584 0.9405 0.8005 0.3467 0.0692 0.0596 free energy = -0.496422515960E+03 energy without entropy= -0.496359535305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1829431E-03 (-0.7470322E-04) number of electron 320.0000010 magnetization augmentation part 24.2731103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8038 2.3624 1.0624 1.0624 0.6623 0.3483 0.0692 0.0596 free energy = -0.496422333017E+03 energy without entropy= -0.496361414335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2130782E-05 (-0.1149629E-04) number of electron 320.0000010 magnetization augmentation part 24.2679093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 2.3197 1.6246 1.0600 0.7596 0.6502 0.3507 0.0692 0.0596 free energy = -0.496422330886E+03 energy without entropy= -0.496360588150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1316635E-04 (-0.2718363E-05) number of electron 320.0000010 magnetization augmentation part 24.2722932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 2.4595 1.7675 1.0764 0.8327 0.7243 0.6330 0.3502 0.0692 0.0596 free energy = -0.496422317719E+03 energy without entropy= -0.496361242284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2113156E-05 (-0.1219630E-05) number of electron 320.0000010 magnetization augmentation part 24.2722932 magnetization free energy = -0.496422315606E+03 energy without entropy= -0.496360985858E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2209 2 -41.2209 3 -44.5596 4 -44.5596 5 -99.3828 6 -96.3715 7 -99.3828 8 -96.3713 9 -79.1477 10 -76.2239 11 -79.1477 12 -76.2244 13 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-.192E-03 0.145E-02 0.381E+02 0.405E+01 -.282E+02 -.443E+02 -.474E+01 0.241E+02 0.644E+01 0.655E+00 0.402E+01 -.320E-04 -.406E-05 -.303E-02 -.670E+02 -.514E+01 -.230E+03 0.737E+02 0.545E+01 0.235E+03 -.650E+01 -.310E+00 -.497E+01 0.372E-03 -.241E-05 0.146E-02 -.349E+02 0.111E+01 -.280E+02 0.406E+02 -.125E+01 0.236E+02 -.598E+01 0.993E-01 0.431E+01 -.208E-04 0.341E-05 -.307E-02 -.670E+02 -.514E+01 -.230E+03 0.737E+02 0.545E+01 0.235E+03 -.650E+01 -.310E+00 -.497E+01 0.372E-03 -.185E-06 0.146E-02 -.349E+02 0.111E+01 -.280E+02 0.406E+02 -.125E+01 0.236E+02 -.598E+01 0.993E-01 0.431E+01 -.157E-04 0.233E-04 -.301E-02 ----------------------------------------------------------------------------------------------- 0.262E+02 -.633E+02 -.734E+02 0.149E-12 0.475E-12 -.258E-11 -.261E+02 0.632E+02 0.740E+02 0.185E-03 -.684E-03 -.531E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00539 -0.01002 15.17204 -0.019327 -0.101526 0.083506 3.59985 4.94027 15.17204 -0.019327 -0.101526 0.083506 6.77113 8.95447 21.10276 0.012265 -0.126645 0.149723 3.16589 4.00418 21.10276 0.012265 -0.126645 0.149723 3.21972 8.14205 18.32120 -0.091373 -0.024337 -0.031723 3.99386 1.79169 12.38098 -0.157261 -0.165208 0.078210 6.82495 3.19176 18.32120 -0.091373 -0.024337 -0.031723 0.38862 6.74199 12.38098 -0.157261 -0.165208 0.078210 0.68251 2.19276 18.67451 0.030672 -0.012765 0.093773 6.54499 7.74767 12.11257 0.118677 -0.003883 0.071728 4.28775 7.14305 18.67451 0.030672 -0.012765 0.093773 2.93975 2.79737 12.11257 0.118677 -0.003883 0.071728 3.18401 9.17983 19.42052 0.001959 0.036903 0.129550 4.03757 0.76695 11.33715 0.056123 0.188778 0.186709 6.78924 4.22954 19.42052 0.001959 0.036903 0.129550 0.43234 5.71725 11.33715 0.056123 0.188778 0.186709 3.53942 8.76117 17.03103 0.047385 0.127761 -0.053423 3.68387 1.13264 13.74708 0.089882 0.155623 -0.031510 7.14465 3.81087 17.03103 0.047385 0.127761 -0.053423 0.07864 6.08293 13.74708 0.089882 0.155623 -0.031510 1.89804 7.46793 18.26381 -0.000353 -0.100275 0.155881 5.32152 2.47076 12.54841 0.029843 -0.035631 -0.043762 5.50328 2.51764 18.26381 -0.000353 -0.100275 0.155881 1.71628 7.42105 12.54841 0.029843 -0.035631 -0.043762 1.54288 0.68972 16.39771 0.022612 -0.069899 -0.004474 5.57248 9.16271 14.19202 -0.057914 0.154166 -0.003055 5.14812 5.64002 16.39771 0.022612 -0.069899 -0.004474 1.96725 4.21242 14.19202 -0.057914 0.154166 -0.003055 2.42222 4.95478 17.05879 -0.059246 0.016267 -0.105148 4.91177 4.84872 13.68037 0.013342 0.127508 0.021553 6.02746 0.00449 17.05879 -0.059246 0.016267 -0.105148 1.30653 9.79901 13.68037 0.013342 0.127508 0.021553 0.30950 7.88914 15.81886 -0.105019 -0.152881 -0.059245 6.68095 1.94893 14.84528 -0.196031 0.045110 -0.003542 3.91474 2.93885 15.81886 -0.105019 -0.152881 -0.059245 3.07571 6.89922 14.84528 -0.196031 0.045110 -0.003542 1.07569 0.34022 20.51978 -0.022153 -0.055266 -0.187548 1.06662 7.62789 22.05113 0.041376 0.117766 -0.008927 4.68092 5.29052 20.51978 -0.022153 -0.055266 -0.187548 4.67186 2.67760 22.05113 0.041376 0.117766 -0.008927 1.68829 5.22752 20.59068 -0.163263 -0.016158 -0.050737 1.80868 2.57905 22.08528 -0.020950 -0.067347 -0.106920 5.29353 0.27723 20.59068 -0.163263 -0.016158 -0.050737 5.41391 7.52934 22.08528 -0.020950 -0.067347 -0.106920 3.18567 5.13583 22.99658 -0.026228 0.047231 0.107159 3.18953 2.76737 19.54095 0.013712 0.053536 -0.059247 6.79091 0.18553 22.99658 -0.026228 0.047231 0.107159 6.79476 7.71767 19.54095 0.013712 0.053536 -0.059247 1.37959 1.22783 17.19265 -0.066858 0.074094 0.043207 5.82022 8.64907 13.36807 -0.098517 0.010603 0.041813 4.98482 6.17813 17.19265 -0.066858 0.074094 0.043207 2.21498 3.69877 13.36807 -0.098517 0.010603 0.041813 2.33138 0.13102 16.56576 -0.012161 0.019261 -0.086500 4.86401 9.82980 13.94363 0.065877 -0.146933 -0.004760 5.93662 5.08131 16.56576 -0.012161 0.019261 -0.086500 1.25878 4.87950 13.94363 0.065877 -0.146933 -0.004760 1.56450 4.53513 16.81648 0.088118 -0.146344 0.021016 5.73675 5.41466 13.65319 -0.038256 -0.258437 -0.027757 5.16974 9.48542 16.81648 0.088118 -0.146344 0.021016 2.13151 0.46436 13.65319 -0.038256 -0.258437 -0.027757 2.16075 5.82464 17.42282 0.066749 0.099458 0.025665 5.01829 4.08381 13.05641 0.164431 0.148006 0.069203 5.76598 0.87435 17.42282 0.066749 0.099458 0.025665 1.41306 9.03410 13.05641 0.164431 0.148006 0.069203 1.01081 7.64048 16.44541 0.075824 0.078593 -0.162721 6.26452 2.20422 13.96945 -0.030865 -0.060018 0.038093 4.61605 2.69019 16.44541 0.075824 0.078593 -0.162721 2.65928 7.15451 13.96945 -0.030865 -0.060018 0.038093 0.28614 7.18950 15.09868 -0.072968 0.043410 -0.041741 6.97682 2.75650 15.30469 0.104375 -0.127331 -0.230069 3.89138 2.23921 15.09868 -0.072968 0.043410 -0.041741 3.37158 7.70680 15.30469 0.104375 -0.127331 -0.230069 0.72473 0.95481 19.79634 0.099221 0.060326 0.027093 0.67628 7.05655 22.74827 -0.104089 0.080458 -0.010522 4.32996 5.90511 19.79634 0.099221 0.060326 0.027093 4.28151 2.10626 22.74827 -0.104089 0.080458 -0.010522 1.88324 9.79434 20.06952 -0.076807 0.137749 0.104034 1.88181 8.01154 22.44395 0.005721 0.000546 -0.028401 5.48848 4.84405 20.06952 -0.076807 0.137749 0.104034 5.48704 3.06125 22.44395 0.005721 0.000546 -0.028401 0.93438 4.93192 19.98016 0.025679 0.084896 0.236960 0.98072 2.93098 22.47060 0.106656 0.028529 -0.032685 4.53961 -0.01838 19.98016 0.025679 0.084896 0.236960 4.58596 7.88128 22.47060 0.106656 0.028529 -0.032685 1.54265 6.15501 20.86890 -0.061406 -0.096107 -0.181686 1.52568 1.79184 21.53356 0.168000 -0.020903 -0.029298 5.14788 1.20472 20.86890 -0.061406 -0.096107 -0.181686 5.13092 6.74213 21.53356 0.168000 -0.020903 -0.029298 2.39870 5.20778 23.57600 -0.071443 -0.076938 -0.055041 2.35447 2.68513 19.00457 0.196648 -0.025727 -0.000501 6.00393 0.25749 23.57600 -0.071443 -0.076938 -0.055041 5.95970 7.63543 19.00457 0.196648 -0.025727 -0.000501 0.34404 0.21887 23.60683 0.109112 -0.017995 -0.059946 0.39000 7.70841 18.94506 -0.201773 -0.028026 0.016016 3.94928 5.16917 23.60683 0.109112 -0.017995 -0.059946 3.99524 2.75812 18.94506 -0.201773 -0.028026 0.016016 ----------------------------------------------------------------------------------- total drift: 0.014327 -0.069884 0.058549 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.3770473168 eV energy without entropy= -501.3157175689 energy(sigma->0) = -501.34638244 d Force = 0.5984821E-01[ 0.430E-01, 0.767E-01] d Energy = 0.5983523E-01 0.130E-04 d Force =-0.2223036E+02[-0.223E+02,-0.222E+02] d Ewald =-0.2223058E+02 0.219E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.059835 1 .order -0.059848 -0.076682 -0.043014 (g-gl).g = 0.235E+00 g.g = 0.328E+00 gl.gl = 0.626E+00 g(Force) = 0.328E+00 g(Stress)= 0.000E+00 ortho = 0.473E-01 gamma = 0.37617 trial = 0.22185 opt step = 0.50529 (harmonic = 0.50529) maximal distance =0.01685212 next E = -501.404537 (d E = -0.08733) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9961352E-02 (-0.1176853E+01) number of electron 320.0000014 magnetization augmentation part 24.2824262 magnetization free energy = -0.496432279071E+03 energy without entropy= -0.496372079098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3283081E-01 (-0.2762884E-01) number of electron 320.0000014 magnetization augmentation part 24.1853183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3087 0.3087 free energy = -0.496465109879E+03 energy without entropy= -0.496399528403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4446613E-01 (-0.1662960E-01) number of electron 320.0000014 magnetization augmentation part 24.4051545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4881 0.8887 0.0876 free energy = -0.496509576012E+03 energy without entropy= -0.496487890415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5552645E-01 (-0.8896573E-03) number of electron 320.0000014 magnetization augmentation part 24.3237868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8320 1.4999 0.9036 0.0924 free energy = -0.496454049564E+03 energy without entropy= -0.496402912061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4854905E-02 (-0.1246714E-02) number of electron 320.0000014 magnetization augmentation part 24.1961243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 2.0697 0.9679 0.0932 0.4109 free energy = -0.496458904469E+03 energy without entropy= -0.496392704530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6912131E-02 (-0.1690470E-02) number of electron 320.0000014 magnetization augmentation part 24.2442474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8188 2.1590 0.9713 0.5803 0.0931 0.2901 free energy = -0.496451992339E+03 energy without entropy= -0.496387320768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1313377E-02 (-0.2185978E-02) number of electron 320.0000014 magnetization augmentation part 24.2820369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 2.2147 0.9674 0.7328 0.3247 0.0931 0.0632 free energy = -0.496453305716E+03 energy without entropy= -0.496395338423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1965482E-02 (-0.1045525E-02) number of electron 320.0000014 magnetization augmentation part 24.3029332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 2.3764 1.0065 1.0065 0.7321 0.3306 0.0931 0.0614 free energy = -0.496451340234E+03 energy without entropy= -0.496395166804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2241597E-03 (-0.2917446E-04) number of electron 320.0000014 magnetization augmentation part 24.2478972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 2.3081 1.6063 1.1505 0.7211 0.5377 0.3276 0.0931 0.0614 free energy = -0.496451564394E+03 energy without entropy= -0.496387131362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1003309E-02 (-0.1497014E-04) number of electron 320.0000014 magnetization augmentation part 24.2848811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 2.4471 1.7627 1.1347 0.9367 0.5673 0.5673 0.3254 0.0931 0.0614 free energy = -0.496450561085E+03 energy without entropy= -0.496390880031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1725806E-05 (-0.5222670E-05) number of electron 320.0000014 magnetization augmentation part 24.2848811 magnetization free energy = -0.496450562811E+03 energy without entropy= -0.496388709644E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2651 2 -41.2652 3 -44.5715 4 -44.5715 5 -99.3888 6 -96.3685 7 -99.3888 8 -96.3689 9 -79.1446 10 -76.1976 11 -79.1446 12 -76.1973 13 -79.1892 14 -76.0342 15 -79.1893 16 -76.0347 17 -78.7851 18 -76.3616 19 -78.7852 20 -76.3616 21 -79.0037 22 -76.3844 23 -79.0038 24 -76.3846 25 -78.1553 26 -76.8235 27 -78.1553 28 -76.8236 29 -78.1734 30 -76.6181 31 -78.1734 32 -76.6181 33 -77.5760 34 -77.4449 35 -77.5760 36 -77.4448 37 -80.1987 38 -81.8484 39 -80.1987 40 -81.8484 41 -80.1366 42 -80.9330 43 -80.1366 44 -80.9330 45 -81.7026 46 -79.7014 47 -81.7026 48 -79.7014 49 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-.276E+02 0.413E+02 -.935E+00 0.232E+02 -.609E+01 0.778E-01 0.434E+01 -.409E-03 0.142E-03 -.509E-01 ----------------------------------------------------------------------------------------------- 0.239E+02 -.665E+02 -.564E+02 0.753E-12 0.153E-12 -.383E-11 -.239E+02 0.666E+02 0.691E+02 -.448E-02 -.132E+00 -.126E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00564 -0.01236 15.17478 -0.035001 -0.091838 0.020886 3.59960 4.93794 15.17478 -0.035001 -0.091838 0.020886 6.77291 8.95438 21.10363 -0.023037 -0.116251 0.087786 3.16768 4.00409 21.10363 -0.023037 -0.116251 0.087786 3.21881 8.14233 18.32527 -0.047073 0.040304 0.208975 3.99665 1.79049 12.38801 -0.312808 0.050023 -0.060543 6.82404 3.19204 18.32527 -0.047073 0.040304 0.208975 0.39141 6.74079 12.38801 -0.312808 0.050023 -0.060543 0.68455 2.19300 18.68364 -0.065993 0.068676 0.008548 6.54467 7.74996 12.11736 0.214550 -0.086447 0.089405 4.28979 7.14329 18.68364 -0.065993 0.068676 0.008548 2.93943 2.79966 12.11736 0.214550 -0.086447 0.089405 3.18461 9.18392 19.42927 -0.020671 -0.135096 -0.064752 4.03833 0.76947 11.34297 0.054951 0.100362 0.092601 6.78985 4.23363 19.42927 -0.020671 -0.135096 -0.064752 0.43310 5.71976 11.34297 0.054951 0.100362 0.092601 3.53964 8.76254 17.03601 0.025412 0.094212 -0.048006 3.68483 1.13549 13.74802 0.057832 0.089405 0.128707 7.14488 3.81225 17.03601 0.025412 0.094212 -0.048006 0.07960 6.08579 13.74802 0.057832 0.089405 0.128707 1.89650 7.46687 18.27327 0.098736 -0.070573 0.102307 5.32164 2.47056 12.55229 0.111265 0.004783 -0.050604 5.50173 2.51657 18.27327 0.098736 -0.070573 0.102307 1.71641 7.42086 12.55229 0.111265 0.004783 -0.050604 1.53871 0.68681 16.39421 0.060593 0.093749 0.316201 5.56652 9.16437 14.18902 0.167292 -0.011142 0.104742 5.14394 5.63710 16.39421 0.060593 0.093749 0.316201 1.96129 4.21408 14.18902 0.167292 -0.011142 0.104742 2.42642 4.95224 17.06155 -0.224629 0.150248 -0.088272 4.91760 4.84761 13.67973 -0.122056 0.124920 0.100574 6.03165 0.00195 17.06155 -0.224629 0.150248 -0.088272 1.31236 9.79790 13.67973 -0.122056 0.124920 0.100574 0.30305 7.88442 15.81938 -0.136457 -0.089879 -0.066354 6.66979 1.95221 14.84577 -0.161554 -0.271904 0.062218 3.90829 2.93412 15.81938 -0.136457 -0.089879 -0.066354 3.06456 6.90250 14.84577 -0.161554 -0.271904 0.062218 1.07545 0.33962 20.51538 -0.097280 -0.017718 -0.113600 1.06608 7.63228 22.04791 0.029692 -0.007704 0.262532 4.68069 5.28991 20.51538 -0.097280 -0.017718 -0.113600 4.67131 2.68198 22.04791 0.029692 -0.007704 0.262532 1.67841 5.22621 20.59153 0.134192 -0.144372 0.083959 1.80993 2.57576 22.08643 0.119798 -0.088835 -0.167217 5.28365 0.27592 20.59153 0.134192 -0.144372 0.083959 5.41516 7.52606 22.08643 0.119798 -0.088835 -0.167217 3.18570 5.13806 22.99955 -0.028757 0.029867 0.027852 3.18833 2.76407 19.53361 0.170185 0.126419 0.278971 6.79093 0.18776 22.99955 -0.028757 0.029867 0.027852 6.79357 7.71436 19.53361 0.170185 0.126419 0.278971 1.37915 1.23045 17.19555 -0.024785 -0.114001 -0.236470 5.81697 8.64729 13.36740 -0.099039 0.011120 0.028055 4.98439 6.18074 17.19555 -0.024785 -0.114001 -0.236470 2.21174 3.69700 13.36740 -0.099039 0.011120 0.028055 2.33240 0.13230 16.56247 -0.078484 0.057968 -0.107256 4.86495 9.82836 13.94250 -0.104753 0.006445 -0.074049 5.93763 5.08260 16.56247 -0.078484 0.057968 -0.107256 1.25971 4.87806 13.94250 -0.104753 0.006445 -0.074049 1.56722 4.53280 16.81334 0.184538 -0.099525 0.063530 5.73962 5.41256 13.65001 0.030868 -0.199651 -0.020354 5.17246 9.48309 16.81334 0.184538 -0.099525 0.063530 2.13438 0.46227 13.65001 0.030868 -0.199651 -0.020354 2.16024 5.82759 17.42087 0.118177 -0.074770 -0.034379 5.02078 4.08591 13.05421 0.165908 0.092272 0.027109 5.76548 0.87730 17.42087 0.118177 -0.074770 -0.034379 1.41554 9.03620 13.05421 0.165908 0.092272 0.027109 1.01230 7.64093 16.43685 0.120483 0.063833 -0.121068 6.26689 2.20068 13.96678 -0.111231 0.005481 -0.103362 4.61753 2.69064 16.43685 0.120483 0.063833 -0.121068 2.66165 7.15098 13.96678 -0.111231 0.005481 -0.103362 0.28655 7.19140 15.09391 -0.083570 0.002834 -0.063504 6.97998 2.75353 15.29505 0.183289 0.089877 -0.126834 3.89178 2.24110 15.09391 -0.083570 0.002834 -0.063504 3.37475 7.70383 15.29505 0.183289 0.089877 -0.126834 0.72771 0.95879 19.79421 0.085435 0.057624 0.019487 0.67258 7.06028 22.75195 -0.007945 0.220962 -0.213415 4.33294 5.90909 19.79421 0.085435 0.057624 0.019487 4.27781 2.10998 22.75195 -0.007945 0.220962 -0.213415 1.88402 9.79693 20.06871 -0.018789 0.093656 0.071343 1.88444 8.01082 22.44570 -0.073501 -0.021363 -0.085439 5.48925 4.84664 20.06871 -0.018789 0.093656 0.071343 5.48967 3.06052 22.44570 -0.073501 -0.021363 -0.085439 0.93310 4.93250 19.98107 -0.160933 0.022096 0.099695 0.98433 2.92887 22.46768 -0.024461 0.081625 0.025771 4.53834 -0.01780 19.98107 -0.160933 0.022096 0.099695 4.58956 7.87916 22.46768 -0.024461 0.081625 0.025771 1.54192 6.15321 20.86122 -0.095046 0.073583 -0.135367 1.52758 1.79235 21.53031 0.157003 -0.047882 -0.036320 5.14715 1.20292 20.86122 -0.095046 0.073583 -0.135367 5.13281 6.74264 21.53031 0.157003 -0.047882 -0.036320 2.39821 5.20509 23.57755 -0.094168 -0.068875 -0.020102 2.35836 2.68421 19.00422 -0.054722 -0.048556 -0.181345 6.00344 0.25480 23.57755 -0.094168 -0.068875 -0.020102 5.96360 7.63450 19.00422 -0.054722 -0.048556 -0.181345 0.34514 0.21841 23.60726 0.130038 -0.015187 -0.023466 0.38810 7.70805 18.94310 -0.113493 -0.030775 -0.069175 3.95037 5.16871 23.60726 0.130038 -0.015187 -0.023466 3.99333 2.75775 18.94310 -0.113493 -0.030775 -0.069175 ----------------------------------------------------------------------------------- total drift: 0.044252 -0.026890 0.054961 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4046940426 eV energy without entropy= -501.3428408765 energy(sigma->0) = -501.37376746 d Force = 0.2769014E-01[ 0.426E-03, 0.550E-01] d Energy = 0.2764673E-01 0.434E-04 d Force =-0.2847232E+02[-0.285E+02,-0.284E+02] d Ewald =-0.2847277E+02 0.451E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3486779E-01 (-0.5097354E+00) number of electron 320.0000010 magnetization augmentation part 24.3175087 magnetization free energy = -0.496485428875E+03 energy without entropy= -0.496429809867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1760972E+00 (-0.1727960E-01) number of electron 320.0000010 magnetization augmentation part 24.1207094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1897 0.1897 free energy = -0.496661526124E+03 energy without entropy= -0.496606307409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1685371E+00 (-0.1169332E-01) number of electron 320.0000010 magnetization augmentation part 24.2952969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5161 0.8641 0.1681 free energy = -0.496492989024E+03 energy without entropy= -0.496433740420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6741532E-02 (-0.3350798E-02) number of electron 320.0000010 magnetization augmentation part 24.2471832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4005 0.9195 0.1819 0.1001 free energy = -0.496499730556E+03 energy without entropy= -0.496438586488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2940923E-02 (-0.8057702E-02) number of electron 320.0000010 magnetization augmentation part 24.2649080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4533 1.1035 0.4939 0.1596 0.0562 free energy = -0.496496789633E+03 energy without entropy= -0.496435800383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.7240397E-03 (-0.1215150E-02) number of electron 320.0000010 magnetization augmentation part 24.3360489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 1.7553 0.9481 0.3319 0.1507 0.0560 free energy = -0.496496065593E+03 energy without entropy= -0.496445521449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1936456E-02 (-0.2437065E-03) number of electron 320.0000010 magnetization augmentation part 24.2219976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 2.0625 1.0600 0.5009 0.3466 0.1488 0.0560 free energy = -0.496498002050E+03 energy without entropy= -0.496432031270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1386791E-02 (-0.7821352E-03) number of electron 320.0000010 magnetization augmentation part 24.3405850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7332 2.4848 0.9530 0.8437 0.3721 0.2750 0.1477 0.0560 free energy = -0.496496615258E+03 energy without entropy= -0.496447523852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3291279E-02 (-0.2808600E-04) number of electron 320.0000010 magnetization augmentation part 24.3086496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7724 2.4845 1.0392 1.0392 0.7127 0.3969 0.3026 0.1479 0.0560 free energy = -0.496493323979E+03 energy without entropy= -0.496436531326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3532515E-03 (-0.8525560E-05) number of electron 320.0000010 magnetization augmentation part 24.3004248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 2.4297 1.4034 1.4034 0.6897 0.6897 0.3924 0.2984 0.1479 0.0560 free energy = -0.496492970728E+03 energy without entropy= -0.496434545096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1796175E-03 (-0.1869050E-05) number of electron 320.0000010 magnetization augmentation part 24.2838883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 2.4726 1.6785 1.3649 0.7593 0.7593 0.6370 0.3892 0.2971 0.1479 0.0560 free energy = -0.496492791110E+03 energy without entropy= -0.496431624571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2341152E-05 (-0.1551919E-05) number of electron 320.0000010 magnetization augmentation part 24.2838883 magnetization free energy = -0.496492788769E+03 energy without entropy= -0.496431765373E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2773 2 -41.2772 3 -44.5721 4 -44.5721 5 -99.3768 6 -96.3626 7 -99.3768 8 -96.3624 9 -79.1291 10 -76.1994 11 -79.1291 12 -76.2000 13 -79.1820 14 -76.0344 15 -79.1820 16 -76.0342 17 -78.7540 18 -76.3676 19 -78.7540 20 -76.3675 21 -78.9978 22 -76.3650 23 -78.9978 24 -76.3653 25 -78.1603 26 -76.8316 27 -78.1603 28 -76.8317 29 -78.1711 30 -76.6335 31 -78.1711 32 -76.6335 33 -77.5787 34 -77.4401 35 -77.5787 36 -77.4401 37 -80.1815 38 -81.8504 39 -80.1815 40 -81.8504 41 -80.1285 42 -80.9391 43 -80.1285 44 -80.9391 45 -81.6994 46 -79.6923 47 -81.6994 48 -79.6923 49 -42.0552 50 -39.9471 51 -42.0552 52 -39.9471 53 -41.8452 54 -40.1183 55 -41.8452 56 -40.1183 57 -41.7593 58 -39.9022 59 -41.7593 60 -39.9022 61 -42.0020 62 -40.0080 63 -42.0020 64 -40.0080 65 -41.6964 66 -40.4294 67 -41.6964 68 -40.4294 69 -40.5614 70 -41.4353 71 -40.5614 72 -41.4352 73 -43.1739 74 -45.3347 75 -43.1739 76 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00626 -0.01500 15.17671 -0.036628 -0.073600 0.006493 3.59898 4.93530 15.17671 -0.036628 -0.073600 0.006493 6.77368 8.95277 21.10534 -0.028267 -0.091037 0.054227 3.16845 4.00247 21.10534 -0.028267 -0.091037 0.054227 3.21762 8.14305 18.33054 0.037460 0.078041 0.069094 3.99413 1.79044 12.39145 -0.095441 0.139909 -0.048582 6.82286 3.19275 18.33054 0.037460 0.078041 0.069094 0.38889 6.74073 12.39145 -0.095441 0.139909 -0.048582 0.68490 2.19407 18.68926 -0.078896 0.094290 -0.015797 6.54735 7.75018 12.12145 0.117471 -0.004380 0.074911 4.29013 7.14436 18.68926 -0.078896 0.094290 -0.015797 2.94212 2.79988 12.12145 0.117471 -0.004380 0.074911 3.18470 9.18458 19.43369 -0.042042 -0.133972 -0.072232 4.03953 0.77234 11.34774 0.046992 0.005693 0.018532 6.78994 4.23428 19.43369 -0.042042 -0.133972 -0.072232 0.43430 5.72263 11.34774 0.046992 0.005693 0.018532 3.54012 8.76464 17.03837 -0.023358 0.011899 0.098439 3.68619 1.13842 13.75031 0.025760 0.037994 0.181109 7.14536 3.81435 17.03837 -0.023358 0.011899 0.098439 0.08095 6.08871 13.75031 0.025760 0.037994 0.181109 1.89689 7.46527 18.28035 0.112530 -0.057491 0.074542 5.32321 2.47051 12.55395 0.037832 -0.020025 -0.051564 5.50213 2.51498 18.28035 0.112530 -0.057491 0.074542 1.71797 7.42080 12.55395 0.037832 -0.020025 -0.051564 1.53700 0.68631 16.39635 0.021565 0.048124 0.186903 5.56517 9.16523 14.18861 0.181301 -0.048596 0.098144 5.14223 5.63660 16.39635 0.021565 0.048124 0.186903 1.95994 4.21493 14.18861 0.181301 -0.048596 0.098144 2.42593 4.95273 17.06202 -0.097358 0.142236 -0.091445 4.91947 4.84862 13.68069 -0.167430 0.056392 0.076342 6.03117 0.00243 17.06202 -0.097358 0.142236 -0.091445 1.31424 9.79891 13.68069 -0.167430 0.056392 0.076342 0.29733 7.88035 15.81880 -0.097997 -0.038862 0.016035 6.66088 1.95053 14.84690 -0.120518 -0.203982 0.118479 3.90256 2.93006 15.81880 -0.097997 -0.038862 0.016035 3.05565 6.90083 14.84690 -0.120518 -0.203982 0.118479 1.07400 0.33902 20.51121 -0.118679 -0.020066 -0.016115 1.06615 7.63482 22.04949 0.017391 0.024472 0.180796 4.67924 5.28931 20.51121 -0.118679 -0.020066 -0.016115 4.67138 2.68453 22.04949 0.017391 0.024472 0.180796 1.67425 5.22348 20.59316 0.189164 -0.099495 0.145192 1.81229 2.57259 22.08487 0.091720 0.000769 -0.087529 5.27949 0.27319 20.59316 0.189164 -0.099495 0.145192 5.41752 7.52288 22.08487 0.091720 0.000769 -0.087529 3.18533 5.13981 23.00173 0.003314 0.021036 0.009570 3.18990 2.76377 19.53293 0.043977 0.113212 0.287528 6.79056 0.18951 23.00173 0.003314 0.021036 0.009570 6.79513 7.71407 19.53293 0.043977 0.113212 0.287528 1.37856 1.23050 17.19412 -0.031859 -0.055658 -0.131981 5.81368 8.64637 13.36738 -0.083258 0.011517 0.034909 4.98379 6.18079 17.19412 -0.031859 -0.055658 -0.131981 2.20844 3.69608 13.36738 -0.083258 0.011517 0.034909 2.33195 0.13386 16.55904 -0.036043 0.039057 -0.077590 4.86410 9.82758 13.94082 -0.125650 0.040573 -0.068978 5.93719 5.08415 16.55904 -0.036043 0.039057 -0.077590 1.25887 4.87728 13.94082 -0.125650 0.040573 -0.068978 1.57134 4.53006 16.81230 0.088805 -0.115160 0.058324 5.74176 5.40861 13.64782 0.086306 -0.123280 0.010023 5.17658 9.48035 16.81230 0.088805 -0.115160 0.058324 2.13653 0.45832 13.64782 0.086306 -0.123280 0.010023 2.16153 5.82837 17.41923 0.084968 -0.052231 -0.022569 5.02451 4.08842 13.05325 0.134866 0.070126 0.035236 5.76676 0.87808 17.41923 0.084968 -0.052231 -0.022569 1.41927 9.03871 13.05325 0.134866 0.070126 0.035236 1.01481 7.64206 16.43005 0.090551 0.068856 -0.150719 6.26682 2.19862 13.96378 -0.135247 -0.003561 -0.123807 4.62005 2.69177 16.43005 0.090551 0.068856 -0.150719 2.66159 7.14892 13.96378 -0.135247 -0.003561 -0.123807 0.28567 7.19258 15.09018 -0.087044 -0.048721 -0.100840 6.98436 2.75294 15.28752 0.170617 0.033861 -0.142716 3.89091 2.24229 15.09018 -0.087044 -0.048721 -0.100840 3.37912 7.70324 15.28752 0.170617 0.033861 -0.142716 0.73065 0.96197 19.79318 0.052545 0.081841 -0.023747 0.67024 7.06549 22.75130 -0.032926 0.171451 -0.156445 4.33589 5.91226 19.79318 0.052545 0.081841 -0.023747 4.27547 2.11520 22.75130 -0.032926 0.171451 -0.156445 1.88423 9.79976 20.06919 0.014027 0.059963 0.042225 1.88504 8.01009 22.44561 -0.033782 -0.003742 -0.065260 5.48947 4.84946 20.06919 0.014027 0.059963 0.042225 5.49027 3.05980 22.44561 -0.033782 -0.003742 -0.065260 0.93017 4.93314 19.98295 -0.203604 -0.021954 0.052547 0.98617 2.92869 22.46626 0.039365 0.042037 -0.012028 4.53541 -0.01715 19.98295 -0.203604 -0.021954 0.052547 4.59141 7.87899 22.46626 0.039365 0.042037 -0.012028 1.54020 6.15311 20.85477 -0.076701 0.068682 -0.127085 1.53084 1.79201 21.52785 0.122145 -0.103250 -0.072309 5.14544 1.20282 20.85477 -0.076701 0.068682 -0.127085 5.13607 6.74230 21.52785 0.122145 -0.103250 -0.072309 2.39665 5.20254 23.57822 -0.074094 -0.067122 -0.002480 2.35998 2.68300 19.00157 -0.036405 -0.039393 -0.135244 6.00188 0.25225 23.57822 -0.074094 -0.067122 -0.002480 5.96521 7.63329 19.00157 -0.036405 -0.039393 -0.135244 0.34755 0.21793 23.60720 0.077976 -0.012802 -0.030977 0.38542 7.70741 18.94099 -0.025424 -0.023652 -0.101561 3.95278 5.16822 23.60720 0.077976 -0.012802 -0.030977 3.99065 2.75712 18.94099 -0.025424 -0.023652 -0.101561 ----------------------------------------------------------------------------------- total drift: 0.053721 -0.027749 0.031915 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4471435458 eV energy without entropy= -501.3861201495 energy(sigma->0) = -501.41663185 d Force = 0.4203321E-01[ 0.350E-01, 0.491E-01] d Energy = 0.4244950E-01-0.416E-03 d Force =-0.2473140E+02[-0.247E+02,-0.248E+02] d Ewald =-0.2473142E+02 0.145E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042450 1 .order -0.042033 -0.049079 -0.034988 (g-gl).g = 0.201E+00 g.g = 0.175E+00 gl.gl = 0.328E+00 g(Force) = 0.175E+00 g(Stress)= 0.000E+00 ortho = 0.150E-02 gamma = 0.61454 trial = 0.27854 opt step = 0.74725 (harmonic = 0.97014) maximal distance =0.01900339 next E = -501.478564 (d E = -0.07387) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1699854E-01 (-0.1443477E+01) number of electron 320.0000011 magnetization augmentation part 24.3491717 magnetization free energy = -0.496509789648E+03 energy without entropy= -0.496457807634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3373737E+00 (-0.4566789E-01) number of electron 320.0000010 magnetization augmentation part 23.9745521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1519 0.1519 free energy = -0.496847163357E+03 energy without entropy= -0.496777875538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3121769E+00 (-0.3293083E-01) number of electron 320.0000011 magnetization augmentation part 24.3561722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4899 0.8607 0.1190 free energy = -0.496534986436E+03 energy without entropy= -0.496486503335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9212947E-02 (-0.3156934E-02) number of electron 320.0000010 magnetization augmentation part 24.2091871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5219 1.0187 0.1120 0.4349 free energy = -0.496544199383E+03 energy without entropy= -0.496479317210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2330261E-02 (-0.8411910E-02) number of electron 320.0000011 magnetization augmentation part 24.3185829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4641 1.0763 0.5499 0.1245 0.1057 free energy = -0.496541869122E+03 energy without entropy= -0.496490564008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2464380E-02 (-0.1846242E-01) number of electron 320.0000011 magnetization augmentation part 24.3505007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6597 1.7910 0.9983 0.3230 0.1110 0.0753 free energy = -0.496539404742E+03 energy without entropy= -0.496491640992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4759500E-02 (-0.1400007E-02) number of electron 320.0000011 magnetization augmentation part 24.3542003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 2.4545 0.9018 0.7267 0.3470 0.1114 0.0753 free energy = -0.496534645242E+03 energy without entropy= -0.496485347174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2208143E-02 (-0.1440216E-03) number of electron 320.0000011 magnetization augmentation part 24.2707787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7797 2.5077 0.9055 0.9055 0.6059 0.3467 0.1114 0.0753 free energy = -0.496532437099E+03 energy without entropy= -0.496468377523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6195868E-03 (-0.4935105E-04) number of electron 320.0000011 magnetization augmentation part 24.3259548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8723 2.3786 1.4761 1.1949 0.9054 0.4830 0.3537 0.1114 0.0753 free energy = -0.496531817512E+03 energy without entropy= -0.496475643139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4756672E-03 (-0.1219167E-04) number of electron 320.0000011 magnetization augmentation part 24.2924594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 2.4829 1.4012 1.4012 0.8540 0.8540 0.4291 0.3571 0.1114 0.0753 free energy = -0.496531341845E+03 energy without entropy= -0.496469487552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1537411E-03 (-0.4799734E-05) number of electron 320.0000011 magnetization augmentation part 24.3024485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9063 2.5458 1.4355 1.4355 0.9732 0.9732 0.7158 0.4416 0.3560 0.1114 0.0753 free energy = -0.496531188104E+03 energy without entropy= -0.496470720373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3037250E-05 (-0.8211787E-06) number of electron 320.0000011 magnetization augmentation part 24.3024485 magnetization free energy = -0.496531191141E+03 energy without entropy= -0.496470644301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00730 -0.01945 15.17997 -0.039065 -0.038587 -0.017672 3.59793 4.93085 15.17997 -0.039065 -0.038587 -0.017672 6.77498 8.95005 21.10821 -0.039852 -0.048179 -0.004781 3.16975 3.99976 21.10821 -0.039852 -0.048179 -0.004781 3.21563 8.14425 18.33940 0.175862 0.136323 -0.162448 3.98988 1.79035 12.39722 0.269756 0.294017 0.001951 6.82086 3.19395 18.33940 0.175862 0.136323 -0.162448 0.38465 6.74064 12.39722 0.269756 0.294017 0.001951 0.68548 2.19587 18.69873 -0.107722 0.133201 -0.048670 6.55188 7.75055 12.12833 -0.068294 0.153165 0.042315 4.29071 7.14616 18.69873 -0.107722 0.133201 -0.048670 2.94664 2.80025 12.12833 -0.068294 0.153165 0.042315 3.18485 9.18568 19.44111 -0.073863 -0.128139 -0.073389 4.04154 0.77716 11.35576 0.040698 -0.166167 -0.126809 6.79009 4.23538 19.44111 -0.073863 -0.128139 -0.073389 0.43631 5.72746 11.35576 0.040698 -0.166167 -0.126809 3.54093 8.76817 17.04234 -0.114906 -0.126175 0.333833 3.68847 1.14334 13.75417 -0.029563 -0.053670 0.273331 7.14616 3.81787 17.04234 -0.114906 -0.126175 0.333833 0.08324 6.09364 13.75417 -0.029563 -0.053670 0.273331 1.89756 7.46260 18.29227 0.142294 -0.043682 0.034820 5.32585 2.47042 12.55675 -0.075358 -0.057483 -0.064974 5.50279 2.51230 18.29227 0.142294 -0.043682 0.034820 1.72061 7.42071 12.55675 -0.075358 -0.057483 -0.064974 1.53412 0.68547 16.39994 -0.032893 -0.031785 -0.031282 5.56290 9.16666 14.18792 0.207880 -0.111950 0.091816 5.13936 5.63576 16.39994 -0.032893 -0.031785 -0.031282 1.95767 4.21637 14.18792 0.207880 -0.111950 0.091816 2.42512 4.95355 17.06283 0.111696 0.129749 -0.096389 4.92263 4.85032 13.68231 -0.253209 -0.058113 0.041242 6.03035 0.00325 17.06283 0.111696 0.129749 -0.096389 1.31740 9.80061 13.68231 -0.253209 -0.058113 0.041242 0.28769 7.87352 15.81782 -0.010200 0.042666 0.159578 6.64589 1.94771 14.84881 -0.033027 -0.079616 0.207568 3.89292 2.92322 15.81782 -0.010200 0.042666 0.159578 3.04066 6.89801 14.84881 -0.033027 -0.079616 0.207568 1.07157 0.33800 20.50417 -0.157237 -0.025207 0.145449 1.06627 7.63911 22.05215 -0.016539 0.071486 0.027022 4.67680 5.28830 20.50417 -0.157237 -0.025207 0.145449 4.67150 2.68881 22.05215 -0.016539 0.071486 0.027022 1.66724 5.21889 20.59592 0.290081 -0.020501 0.246722 1.81627 2.56724 22.08226 0.041895 0.162936 0.046349 5.27248 0.26860 20.59592 0.290081 -0.020501 0.246722 5.42150 7.51754 22.08226 0.041895 0.162936 0.046349 3.18470 5.14275 23.00538 0.056994 0.013503 -0.027851 3.19253 2.76327 19.53178 -0.163178 0.096449 0.303801 6.78994 0.19246 23.00538 0.056994 0.013503 -0.027851 6.79777 7.71356 19.53178 -0.163178 0.096449 0.303801 1.37756 1.23058 17.19171 -0.043707 0.046576 0.045699 5.80814 8.64482 13.36733 -0.058306 0.014016 0.048640 4.98279 6.18087 17.19171 -0.043707 0.046576 0.045699 2.20290 3.69453 13.36733 -0.058306 0.014016 0.048640 2.33121 0.13647 16.55328 0.033941 0.009086 -0.030141 4.86268 9.82626 13.93799 -0.160836 0.097480 -0.061803 5.93644 5.08676 16.55328 0.033941 0.009086 -0.030141 1.25745 4.87597 13.93799 -0.160836 0.097480 -0.061803 1.57828 4.52544 16.81055 -0.071548 -0.143171 0.047363 5.74538 5.40197 13.64413 0.183403 0.005137 0.059955 5.18351 9.47573 16.81055 -0.071548 -0.143171 0.047363 2.14014 0.45167 13.64413 0.183403 0.005137 0.059955 2.16369 5.82968 17.41647 0.029018 -0.015047 -0.004374 5.03078 4.09264 13.05163 0.081639 0.035307 0.048112 5.76892 0.87939 17.41647 0.029018 -0.015047 -0.004374 1.42555 9.04294 13.05163 0.081639 0.035307 0.048112 1.01905 7.64396 16.41861 0.029468 0.079079 -0.206870 6.26671 2.19516 13.95873 -0.172456 -0.023069 -0.150634 4.62428 2.69367 16.41861 0.029468 0.079079 -0.206870 2.66148 7.14545 13.95873 -0.172456 -0.023069 -0.150634 0.28419 7.19457 15.08391 -0.092430 -0.131461 -0.162074 6.99172 2.75196 15.27485 0.136738 -0.082166 -0.176194 3.88943 2.24428 15.08391 -0.092430 -0.131461 -0.162074 3.38648 7.70225 15.27485 0.136738 -0.082166 -0.176194 0.73561 0.96732 19.79146 -0.002068 0.122453 -0.095839 0.66630 7.07427 22.75020 -0.077302 0.080951 -0.052485 4.34085 5.91761 19.79146 -0.002068 0.122453 -0.095839 4.27154 2.12398 22.75020 -0.077302 0.080951 -0.052485 1.88460 9.80451 20.06999 0.071653 0.002635 -0.006654 1.88605 8.00887 22.44546 0.043215 0.029262 -0.025078 5.48983 4.85422 20.06999 0.071653 0.002635 -0.006654 5.49129 3.05858 22.44546 0.043215 0.029262 -0.025078 0.92524 4.93424 19.98612 -0.277122 -0.097148 -0.029046 0.98928 2.92839 22.46387 0.137731 -0.020715 -0.070949 4.53047 -0.01606 19.98612 -0.277122 -0.097148 -0.029046 4.59452 7.87868 22.46387 0.137731 -0.020715 -0.070949 1.53731 6.15294 20.84391 -0.043929 0.053603 -0.114791 1.53631 1.79144 21.52373 0.063882 -0.197896 -0.134519 5.14255 1.20265 20.84391 -0.043929 0.053603 -0.114791 5.14155 6.74174 21.52373 0.063882 -0.197896 -0.134519 2.39402 5.19825 23.57935 -0.049050 -0.063071 0.030244 2.36270 2.68096 18.99711 -0.006845 -0.024404 -0.058617 5.99926 0.24796 23.57935 -0.049050 -0.063071 0.030244 5.96793 7.63126 18.99711 -0.006845 -0.024404 -0.058617 0.35160 0.21712 23.60711 -0.003170 -0.009313 -0.040698 0.38092 7.70634 18.93744 0.125832 -0.012365 -0.160779 3.95684 5.16741 23.60711 -0.003170 -0.009313 -0.040698 3.98615 2.75605 18.93744 0.125832 -0.012365 -0.160779 ----------------------------------------------------------------------------------- total drift: 0.050791 0.005009 0.056455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4860384045 eV energy without entropy= -501.4254915649 energy(sigma->0) = -501.45576498 d Force = 0.3824288E-01[ 0.176E-01, 0.589E-01] d Energy = 0.3889486E-01-0.652E-03 d Force =-0.4141668E+02[-0.413E+02,-0.415E+02] d Ewald =-0.4141668E+02 0.537E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3487422E-03 (-0.2630586E+00) number of electron 320.0000014 magnetization augmentation part 24.3314356 magnetization free energy = -0.496530839361E+03 energy without entropy= -0.496474139373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1133732E+00 (-0.8849512E-02) number of electron 320.0000014 magnetization augmentation part 24.1477912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1432 0.1432 free energy = -0.496644212531E+03 energy without entropy= -0.496589755382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1090956E+00 (-0.1122013E-01) number of electron 320.0000014 magnetization augmentation part 24.3294579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4634 0.8100 0.1168 free energy = -0.496535116957E+03 energy without entropy= -0.496478658055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1480101E-02 (-0.7810058E-03) number of electron 320.0000014 magnetization augmentation part 24.2736044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5497 1.0537 0.1112 0.4843 free energy = -0.496536597058E+03 energy without entropy= -0.496472169440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.9166649E-03 (-0.7155536E-03) number of electron 320.0000014 magnetization augmentation part 24.3316286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5152 1.1087 0.6240 0.1099 0.2182 free energy = -0.496535680394E+03 energy without entropy= -0.496479641607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2153031E-02 (-0.3310273E-02) number of electron 320.0000014 magnetization augmentation part 24.3268410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6803 1.8716 0.9915 0.3630 0.1105 0.0647 free energy = -0.496537833424E+03 energy without entropy= -0.496482764224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.3185903E-02 (-0.8454019E-03) number of electron 320.0000014 magnetization augmentation part 24.3103713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8062 2.5156 0.8884 0.8884 0.3700 0.1105 0.0647 free energy = -0.496534647521E+03 energy without entropy= -0.496474576228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2329496E-04 (-0.2138353E-04) number of electron 320.0000014 magnetization augmentation part 24.3104982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 2.5290 0.9498 0.9498 0.8390 0.3684 0.1105 0.0647 free energy = -0.496534670816E+03 energy without entropy= -0.496474604843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3702848E-05 (-0.2901198E-05) number of electron 320.0000014 magnetization augmentation part 24.3104982 magnetization free energy = -0.496534667113E+03 energy without entropy= -0.496474623123E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3034 2 -41.3034 3 -44.5751 4 -44.5751 5 -99.3463 6 -96.3496 7 -99.3463 8 -96.3498 9 -79.0910 10 -76.2031 11 -79.0910 12 -76.2029 13 -79.1649 14 -76.0330 15 -79.1650 16 -76.0332 17 -78.6776 18 -76.3841 19 -78.6776 20 -76.3840 21 -78.9826 22 -76.3175 23 -78.9826 24 -76.3178 25 -78.1705 26 -76.8497 27 -78.1705 28 -76.8498 29 -78.1649 30 -76.6698 31 -78.1649 32 -76.6698 33 -77.5820 34 -77.4248 35 -77.5821 36 -77.4247 37 -80.1395 38 -81.8570 39 -80.1395 40 -81.8570 41 -80.1085 42 -80.9538 43 -80.1085 44 -80.9538 45 -81.6909 46 -79.6704 47 -81.6909 48 -79.6704 49 -42.1414 50 -39.9546 51 -42.1414 52 -39.9548 53 -41.8661 54 -40.1638 55 -41.8661 56 -40.1638 57 -41.8057 58 -40.0025 59 -41.8057 60 -40.0024 61 -42.0206 62 -40.0150 63 -42.0206 64 -40.0149 65 -41.6643 66 -40.3918 67 -41.6644 68 -40.3917 69 -40.5832 70 -41.3703 71 -40.5832 72 -41.3702 73 -43.1526 74 -45.4031 75 -43.1526 76 -45.4031 77 -42.9400 78 -45.4387 79 -42.9400 80 -45.4387 81 -43.0125 82 -44.8142 83 -43.0125 84 -44.8142 85 -43.9769 86 -44.0338 87 -43.9769 88 -44.0338 89 -45.3807 90 -42.9908 91 -45.3807 92 -42.9908 93 -45.3556 94 -42.8924 95 -45.3556 96 -42.8924 E-fermi : -2.3162 XC(G=0): -4.4151 alpha+bet : -3.1374 Fermi energy: -2.3161632778 k-point 1 : 0.0000 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-.675E+02 -.442E+01 -.229E+03 0.740E+02 0.465E+01 0.234E+03 -.655E+01 -.227E+00 -.483E+01 -.105E-03 -.157E-04 0.776E-03 -.355E+02 0.785E+00 -.253E+02 0.419E+02 -.897E+00 0.205E+02 -.623E+01 0.888E-01 0.458E+01 -.138E-03 -.987E-04 0.196E-02 -.675E+02 -.442E+01 -.229E+03 0.740E+02 0.465E+01 0.234E+03 -.655E+01 -.227E+00 -.483E+01 -.106E-03 -.139E-04 0.775E-03 -.355E+02 0.785E+00 -.253E+02 0.419E+02 -.897E+00 0.205E+02 -.623E+01 0.888E-01 0.458E+01 -.138E-03 -.838E-04 0.204E-02 ----------------------------------------------------------------------------------------------- 0.102E+02 -.714E+02 -.588E+02 0.213E-12 -.189E-12 -.106E-11 -.101E+02 0.714E+02 0.584E+02 -.580E-01 -.845E-02 0.449E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00775 -0.02135 15.18136 -0.041546 -0.025175 -0.028386 3.59749 4.92895 15.18136 -0.041546 -0.025175 -0.028386 6.77553 8.94889 21.10944 -0.044286 -0.030401 -0.027807 3.17030 3.99860 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----------------------------------------------------------------------------------- total drift: 0.042273 -0.020197 0.047239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4897709955 eV energy without entropy= -501.4297270059 energy(sigma->0) = -501.45974900 d Force = 0.3670150E-02[-0.176E-03, 0.752E-02] d Energy = 0.3732591E-02-0.624E-04 d Force =-0.1760074E+02[-0.176E+02,-0.176E+02] d Ewald =-0.1760074E+02-0.420E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2775784E-01 (-0.3092353E+00) number of electron 320.0000020 magnetization augmentation part 24.3161382 magnetization free energy = -0.496562428654E+03 energy without entropy= -0.496503850092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3178048E-01 (-0.7103313E-02) number of electron 320.0000020 magnetization augmentation part 24.1741929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1044 0.1044 free energy = -0.496594209138E+03 energy without entropy= -0.496533401225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2307839E-01 (-0.1068497E-01) number of electron 320.0000020 magnetization augmentation part 24.3586820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4713 0.8838 0.0587 free energy = -0.496571130752E+03 energy without entropy= -0.496522665729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3637724E-02 (-0.2142232E-03) number of electron 320.0000020 magnetization augmentation part 24.3046165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7113 0.0584 1.0378 1.0378 free energy = -0.496567493029E+03 energy without entropy= -0.496507182781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2177726E-02 (-0.1157280E-02) number of electron 320.0000020 magnetization augmentation part 24.3113487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5986 1.2688 0.9820 0.0584 0.0851 free energy = -0.496569670755E+03 energy without entropy= -0.496512336710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1861220E-02 (-0.2731972E-02) number of electron 320.0000020 magnetization augmentation part 24.3165195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6968 1.9444 0.9442 0.4758 0.0585 0.0612 free energy = -0.496567809535E+03 energy without entropy= -0.496509735682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3835581E-03 (-0.2559973E-03) number of electron 320.0000020 magnetization augmentation part 24.3160264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7730 2.2824 0.9038 0.9038 0.4283 0.0585 0.0612 free energy = -0.496567425977E+03 energy without entropy= -0.496508972597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6864970E-04 (-0.1214959E-04) number of electron 320.0000020 magnetization augmentation part 24.3067760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7983 2.3463 1.0043 1.0043 0.6840 0.4295 0.0585 0.0612 free energy = -0.496567357327E+03 energy without entropy= -0.496507391064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1969980E-05 (-0.1524566E-05) number of electron 320.0000020 magnetization augmentation part 24.3067760 magnetization free energy = -0.496567355357E+03 energy without entropy= -0.496507543815E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3017 2 -41.3017 3 -44.5612 4 -44.5612 5 -99.3366 6 -96.3514 7 -99.3366 8 -96.3515 9 -79.0807 10 -76.2021 11 -79.0807 12 -76.2020 13 -79.1621 14 -76.0238 15 -79.1621 16 -76.0237 17 -78.6859 18 -76.3896 19 -78.6859 20 -76.3896 21 -78.9578 22 -76.3254 23 -78.9578 24 -76.3254 25 -78.1737 26 -76.8482 27 -78.1737 28 -76.8483 29 -78.1603 30 -76.6729 31 -78.1603 32 -76.6728 33 -77.5712 34 -77.4216 35 -77.5712 36 -77.4216 37 -80.1218 38 -81.8555 39 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77738.24027 77744.52255-84086.74838 -273.20497 1049.04104 431.04522 Hartree 82642.52679 82895.08493-76846.28879 -147.92911 494.87793 220.76461 E(xc) -1468.40693 -1470.43734 -1470.83448 -0.77527 3.11592 0.98420 Local ************************156657.90163 394.05525 -1399.30722 -592.53442 n-local -846.05367 -845.86213 -849.66099 -0.04513 5.33390 0.79967 augment 207.40505 214.46758 214.56468 1.70633 -9.57954 -3.94872 Kinetic 6067.05003 6164.77146 6169.55750 25.69626 -142.28938 -56.25300 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72350 -6.95394 -6.06384 0.04351 0.26332 0.02065 ------------------------------------------------------------------------------------- Total 2.11385 0.57183 -4.83402 -0.45313 1.45598 0.87821 in kB 1.82468 0.49361 -4.17274 -0.39114 1.25680 0.75808 external pressure = -0.62 kB Pullay stress = 0.00 kB VOLUME and 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-.229E+03 0.741E+02 0.452E+01 0.234E+03 -.656E+01 -.212E+00 -.481E+01 0.727E-03 -.420E-04 0.160E-02 -.350E+02 0.836E+00 -.249E+02 0.413E+02 -.946E+00 0.202E+02 -.615E+01 0.946E-01 0.457E+01 0.110E-03 -.152E-05 -.331E-02 ----------------------------------------------------------------------------------------------- 0.795E+01 -.714E+02 -.559E+02 0.234E-12 -.248E-12 0.283E-11 -.791E+01 0.714E+02 0.567E+02 -.374E-01 -.184E-01 -.763E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00850 -0.02355 15.18267 -0.042550 -0.014325 -0.032096 3.59673 4.92674 15.18267 -0.042550 -0.014325 -0.032096 6.77583 8.94745 21.11057 -0.043338 -0.005978 -0.040456 3.17060 3.99715 21.11057 -0.043338 -0.005978 -0.040456 3.21541 8.14637 18.34555 0.147186 0.058356 -0.171746 3.98894 1.79264 12.40243 0.393584 0.262385 -0.037030 6.82064 3.19608 18.34555 0.147186 0.058356 -0.171746 0.38370 6.74294 12.40243 0.393584 0.262385 -0.037030 0.68518 2.19848 18.70667 -0.081154 0.136100 -0.093448 6.55494 7.75229 12.13463 -0.159032 0.220105 0.016866 4.29041 7.14878 18.70667 -0.081154 0.136100 -0.093448 2.94970 2.80200 12.13463 -0.159032 0.220105 0.016866 3.18445 9.18580 19.44717 -0.073180 -0.075617 -0.052121 4.04358 0.77983 11.36163 0.024574 -0.206133 -0.132869 6.78969 4.23551 19.44717 -0.073180 -0.075617 -0.052121 0.43835 5.73012 11.36163 0.024574 -0.206133 -0.132869 3.54064 8.77009 17.04870 -0.122235 -0.138106 0.330002 3.69018 1.14710 13.75968 -0.044257 -0.092716 0.295218 7.14587 3.81980 17.04870 -0.122235 -0.138106 0.330002 0.08494 6.09740 13.75968 -0.044257 -0.092716 0.295218 1.89914 7.45997 18.30293 0.158753 -0.014418 0.000386 5.32734 2.46985 12.55879 -0.066089 -0.039561 -0.054980 5.50437 2.50967 18.30293 0.158753 -0.014418 0.000386 1.72211 7.42015 12.55879 -0.066089 -0.039561 -0.054980 1.53120 0.68425 16.40227 -0.064854 -0.072610 -0.145877 5.56235 9.16702 14.18792 0.120930 -0.070075 0.073288 5.13644 5.63455 16.40227 -0.064854 -0.072610 -0.145877 1.95712 4.21672 14.18792 0.120930 -0.070075 0.073288 2.42571 4.95510 17.06289 0.180004 0.048404 -0.124240 4.92351 4.85111 13.68391 -0.198660 -0.071791 0.000561 6.03095 0.00480 17.06289 0.180004 0.048404 -0.124240 1.31827 9.80141 13.68391 -0.198660 -0.071791 0.000561 0.27933 7.86803 15.81843 -0.006102 0.064023 0.149476 6.63271 1.94509 14.85212 -0.015370 0.018872 0.143110 3.88457 2.91773 15.81843 -0.006102 0.064023 0.149476 3.02747 6.89539 14.85212 -0.015370 0.018872 0.143110 1.06823 0.33692 20.49936 -0.145183 -0.001410 0.198423 1.06617 7.64353 22.05428 -0.031510 0.115468 -0.073449 4.67346 5.28721 20.49936 -0.145183 -0.001410 0.198423 4.67140 2.69323 22.05428 -0.031510 0.115468 -0.073449 1.66329 5.21492 20.60031 0.223612 0.016103 0.219920 1.81993 2.56404 22.08061 0.042557 0.170294 0.052046 5.26852 0.26462 20.60031 0.223612 0.016103 0.219920 5.42517 7.51433 22.08061 0.042557 0.170294 0.052046 3.18466 5.14541 23.00836 0.048631 0.004439 -0.040245 3.19317 2.76341 19.53285 -0.199273 0.069118 0.192589 6.78990 0.19512 23.00836 0.048631 0.004439 -0.040245 6.79841 7.71371 19.53285 -0.199273 0.069118 0.192589 1.37635 1.23126 17.19039 -0.041709 0.090070 0.132373 5.80292 8.64355 13.36765 -0.022595 -0.001169 0.042781 4.98158 6.18155 17.19039 -0.041709 0.090070 0.132373 2.19769 3.69325 13.36765 -0.022595 -0.001169 0.042781 2.33097 0.13877 16.54810 0.066009 0.004384 0.001809 4.86027 9.82590 13.93510 -0.111047 0.075262 -0.017419 5.93620 5.08906 16.54810 0.066009 0.004384 0.001809 1.25503 4.87561 13.93510 -0.111047 0.075262 -0.017419 1.58349 4.52032 16.80927 -0.106694 -0.115531 0.062443 5.75007 5.39648 13.64140 0.166688 0.054702 0.112858 5.18873 9.47062 16.80927 -0.106694 -0.115531 0.062443 2.14483 0.44619 13.64140 0.166688 0.054702 0.112858 2.16563 5.83085 17.41405 -0.019951 0.033026 0.017205 5.03673 4.09651 13.05055 0.025729 -0.002282 0.056573 5.77087 0.88055 17.41405 -0.019951 0.033026 0.017205 1.43150 9.04680 13.05055 0.025729 -0.002282 0.056573 1.02279 7.64620 16.40694 0.034709 0.070322 -0.202630 6.26537 2.19187 13.95320 -0.161823 -0.070805 -0.067042 4.62802 2.69591 16.40694 0.034709 0.070322 -0.202630 2.66014 7.14217 13.95320 -0.161823 -0.070805 -0.067042 0.28226 7.19525 15.07711 -0.100850 -0.131585 -0.137328 6.99901 2.75016 15.26236 0.122051 -0.146743 -0.182266 3.88749 2.24495 15.07711 -0.100850 -0.131585 -0.137328 3.39378 7.70045 15.26236 0.122051 -0.146743 -0.182266 0.73984 0.97298 19.78911 -0.036026 0.120103 -0.106112 0.66217 7.08233 22.74917 -0.106632 0.014988 0.024902 4.34508 5.92327 19.78911 -0.036026 0.120103 -0.106112 4.26741 2.13204 22.74917 -0.106632 0.014988 0.024902 1.88556 9.80858 20.07051 0.074838 -0.027587 -0.018386 1.88743 8.00807 22.44527 0.087436 0.046378 0.000157 5.49080 4.85828 20.07051 0.074838 -0.027587 -0.018386 5.49267 3.05778 22.44527 0.087436 0.046378 0.000157 0.91883 4.93435 19.98851 -0.219041 -0.131401 0.000603 0.99324 2.92780 22.46111 0.148873 -0.042229 -0.087384 4.52406 -0.01595 19.98851 -0.219041 -0.131401 0.000603 4.59847 7.87810 22.46111 0.148873 -0.042229 -0.087384 1.53456 6.15309 20.83357 -0.002616 0.040196 -0.096470 1.54142 1.78936 21.51900 0.045450 -0.186578 -0.120018 5.13980 1.20279 20.83357 -0.002616 0.040196 -0.096470 5.14665 6.73966 21.51900 0.045450 -0.186578 -0.120018 2.39147 5.19404 23.58062 0.010532 -0.061822 0.031820 2.36514 2.67905 18.99299 0.008972 -0.007961 0.017773 5.99670 0.24375 23.58062 0.010532 -0.061822 0.031820 5.97037 7.62934 18.99299 0.008972 -0.007961 0.017773 0.35492 0.21635 23.60672 -0.054212 -0.005630 -0.032800 0.37819 7.70535 18.93306 0.144869 0.000964 -0.106768 3.96016 5.16664 23.60672 -0.054212 -0.005630 -0.032800 3.98343 2.75506 18.93306 0.144869 0.000964 -0.106768 ----------------------------------------------------------------------------------- total drift: 0.005415 -0.001661 -0.006525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5232548522 eV energy without entropy= -501.4634433098 energy(sigma->0) = -501.49334908 d Force = 0.3348585E-01[ 0.290E-01, 0.380E-01] d Energy = 0.3348386E-01 0.200E-05 d Force =-0.1516593E+02[-0.151E+02,-0.152E+02] d Ewald =-0.1516591E+02-0.192E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033484 1 .order -0.033486 -0.037992 -0.028980 (g-gl).g = 0.275E+00 g.g = 0.279E+00 gl.gl = 0.175E+00 g(Force) = 0.279E+00 g(Stress)= 0.000E+00 ortho =-0.882E-03 gamma = 1.56858 trial = 0.13704 opt step = 0.54816 (harmonic = 0.57769) maximal distance =0.02229373 next E = -501.569849 (d E = -0.08008) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8778095E-03 (-0.2782244E+01) number of electron 320.0000023 magnetization augmentation part 24.3163614 magnetization free energy = -0.496566479518E+03 energy without entropy= -0.496510410661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1431902E+00 (-0.6268307E-01) number of electron 320.0000023 magnetization augmentation part 24.1328015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2534 0.2534 free energy = -0.496709669678E+03 energy without entropy= -0.496655209893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4225498E-01 (-0.4165013E-01) number of electron 320.0000023 magnetization augmentation part 24.4159055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5195 0.9282 0.1108 free energy = -0.496667414702E+03 energy without entropy= -0.496646050333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5477519E-01 (-0.1378391E-02) number of electron 320.0000023 magnetization augmentation part 24.3182935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 1.4476 0.9854 0.1120 free energy = -0.496612639510E+03 energy without entropy= -0.496557403422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8906796E-03 (-0.1587075E-02) number of electron 320.0000023 magnetization augmentation part 24.2653793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7913 1.7135 0.9690 0.1123 0.3704 free energy = -0.496613530190E+03 energy without entropy= -0.496550726805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1205018E-01 (-0.9994197E-02) number of electron 320.0000023 magnetization augmentation part 24.2756199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 1.9395 0.9498 0.5573 0.1122 0.0682 free energy = -0.496625580370E+03 energy without entropy= -0.496573529480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1363732E-01 (-0.1251277E-02) number of electron 320.0000023 magnetization augmentation part 24.3196065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 2.2182 0.9190 0.9190 0.4820 0.1123 0.0673 free energy = -0.496611943053E+03 energy without entropy= -0.496557060480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2756727E-03 (-0.1004261E-03) number of electron 320.0000023 magnetization augmentation part 24.2867848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 2.2761 1.1072 1.1072 0.6389 0.4677 0.1123 0.0673 free energy = -0.496611667380E+03 energy without entropy= -0.496550893770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1058361E-05 (-0.1960317E-04) number of electron 320.0000023 magnetization augmentation part 24.3126211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 2.4994 1.3250 1.3250 0.8622 0.5358 0.5358 0.1123 0.0673 free energy = -0.496611666322E+03 energy without entropy= -0.496555370223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7450412E-03 (-0.1401254E-04) number of electron 320.0000023 magnetization augmentation part 24.2716437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 2.5406 1.4117 1.4117 0.8563 0.6301 0.5030 0.1123 0.0673 0.2306 free energy = -0.496612411363E+03 energy without entropy= -0.496549654745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7809534E-03 (-0.3841421E-05) number of electron 320.0000023 magnetization augmentation part 24.2876065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 2.5872 1.8955 1.1224 1.0147 0.7375 0.7375 0.4513 0.4513 0.1123 0.0673 free energy = -0.496611630410E+03 energy without entropy= -0.496550919779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1144360E-03 (-0.1790651E-05) number of electron 320.0000023 magnetization augmentation part 24.2924182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 2.5456 1.8201 1.3139 1.0692 0.9559 0.9559 0.6105 0.1123 0.4794 0.3837 0.0673 free energy = -0.496611515974E+03 energy without entropy= -0.496551542206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5577927E-04 (-0.4806210E-06) number of electron 320.0000023 magnetization augmentation part 24.2968648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 2.4413 2.4413 1.4107 1.4107 0.9316 0.9316 0.7403 0.7403 0.1123 0.4596 0.4045 0.0673 free energy = -0.496611460194E+03 energy without entropy= -0.496552226638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.7673145E-05 (-0.3122701E-06) number of electron 320.0000023 magnetization augmentation part 24.2968648 magnetization free energy = -0.496611452521E+03 energy without entropy= -0.496552903288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2967 2 -41.2967 3 -44.5153 4 -44.5153 5 -99.3063 6 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0.296E-03 0.828E-03 0.374E+02 0.454E+01 -.247E+02 -.437E+02 -.523E+01 0.206E+02 0.638E+01 0.705E+00 0.419E+01 0.493E-05 -.456E-04 0.672E-02 -.680E+02 -.397E+01 -.229E+03 0.745E+02 0.415E+01 0.234E+03 -.661E+01 -.170E+00 -.476E+01 -.765E-03 -.341E-04 0.748E-03 -.336E+02 0.986E+00 -.239E+02 0.396E+02 -.109E+01 0.195E+02 -.592E+01 0.111E+00 0.452E+01 -.264E-05 -.229E-04 0.678E-02 -.680E+02 -.397E+01 -.229E+03 0.745E+02 0.415E+01 0.234E+03 -.661E+01 -.170E+00 -.476E+01 -.765E-03 -.345E-04 0.748E-03 -.336E+02 0.986E+00 -.239E+02 0.396E+02 -.109E+01 0.195E+02 -.592E+01 0.111E+00 0.452E+01 -.257E-05 -.233E-04 0.678E-02 ----------------------------------------------------------------------------------------------- 0.147E+01 -.712E+02 -.536E+02 -.135E-12 -.478E-12 -.802E-11 -.143E+01 0.712E+02 0.518E+02 -.258E-02 0.211E-01 0.175E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01077 -0.03017 15.18659 -0.049215 0.009107 -0.045418 3.59447 4.92012 15.18659 -0.049215 0.009107 -0.045418 6.77674 8.94310 21.11397 -0.044924 0.063135 -0.080413 3.17150 3.99281 21.11397 -0.044924 0.063135 -0.080413 3.21730 8.15121 18.35267 -0.110915 -0.253891 0.097277 3.99153 1.79964 12.41064 0.289350 -0.032596 -0.210211 6.82253 3.20091 18.35267 -0.110915 -0.253891 0.097277 0.38629 6.74994 12.41064 0.289350 -0.032596 -0.210211 0.68354 2.20402 18.71838 0.056634 0.089691 -0.141410 6.55832 7.75706 12.14470 -0.190121 0.236739 -0.002540 4.28878 7.15432 18.71838 0.056634 0.089691 -0.141410 2.95309 2.80676 12.14470 -0.190121 0.236739 -0.002540 3.18307 9.18476 19.45582 -0.053892 0.079692 0.031882 4.04712 0.78164 11.36898 -0.030058 -0.083271 0.027187 6.78830 4.23447 19.45582 -0.053892 0.079692 0.031882 0.44189 5.73193 11.36898 -0.030058 -0.083271 0.027187 3.53873 8.77134 17.06268 -0.046000 0.000739 0.039312 3.69236 1.15207 13.77125 -0.027922 -0.094451 0.202277 7.14397 3.82105 17.06268 -0.046000 0.000739 0.039312 0.08712 6.10237 13.77125 -0.027922 -0.094451 0.202277 1.90304 7.45551 18.31965 0.202099 0.057550 -0.053321 5.32845 2.46828 12.56130 0.117957 0.066429 -0.003882 5.50827 2.50521 18.31965 0.202099 0.057550 -0.053321 1.72321 7.41858 12.56130 0.117957 0.066429 -0.003882 1.52611 0.68169 16.40467 -0.082497 -0.083654 -0.190450 5.56361 9.16623 14.18879 -0.166256 0.121205 0.018581 5.13135 5.63198 16.40467 -0.082497 -0.083654 -0.190450 1.95837 4.21593 14.18879 -0.166256 0.121205 0.018581 2.42855 4.95870 17.06205 0.135003 -0.176617 -0.209259 4.92209 4.85133 13.68665 0.077212 0.030588 -0.071379 6.03378 0.00841 17.06205 0.135003 -0.176617 -0.209259 1.31685 9.80163 13.68665 0.077212 0.030588 -0.071379 0.26661 7.86030 15.82149 -0.049526 0.001859 -0.040942 6.61235 1.94085 14.85961 -0.055916 0.185023 -0.141819 3.87184 2.91001 15.82149 -0.049526 0.001859 -0.040942 3.00711 6.89114 14.85961 -0.055916 0.185023 -0.141819 1.06133 0.33494 20.49394 -0.041938 0.086754 0.149424 1.06571 7.65130 22.05729 -0.027815 0.179841 -0.192041 4.66657 5.28524 20.49394 -0.041938 0.086754 0.149424 4.67094 2.70101 22.05729 -0.027815 0.179841 -0.192041 1.66039 5.20888 20.60993 -0.115280 0.044329 0.010147 1.82585 2.56127 22.07900 0.097055 -0.018187 -0.082557 5.26562 0.25858 20.60993 -0.115280 0.044329 0.010147 5.43108 7.51157 22.07900 0.097055 -0.018187 -0.082557 3.18534 5.14963 23.01263 -0.042910 -0.003990 -0.034331 3.19173 2.76448 19.53750 -0.052226 0.000284 -0.173581 6.79058 0.19934 23.01263 -0.042910 -0.003990 -0.034331 6.79696 7.71478 19.53750 -0.052226 0.000284 -0.173581 1.37400 1.23320 17.18952 -0.021519 0.082943 0.156897 5.79437 8.64172 13.36867 0.049079 -0.049714 0.006934 4.97923 6.18350 17.18952 -0.021519 0.082943 0.156897 2.18913 3.69142 13.36867 0.049079 -0.049714 0.006934 2.33119 0.14232 16.53996 0.070276 0.027644 0.034985 4.85483 9.82651 13.93005 0.073841 -0.056413 0.102628 5.93642 5.09261 16.53996 0.070276 0.027644 0.034985 1.24960 4.87622 13.93005 0.073841 -0.056413 0.102628 1.59026 4.51089 16.80770 -0.006926 0.005851 0.119649 5.75951 5.38853 13.63793 -0.012097 0.041437 0.207513 5.19549 9.46119 16.80770 -0.006926 0.005851 0.119649 2.15427 0.43824 13.63793 -0.012097 0.041437 0.207513 2.16871 5.83267 17.41032 -0.097953 0.130357 0.056624 5.04654 4.10270 13.04940 -0.075027 -0.065311 0.063296 5.77394 0.88238 17.41032 -0.097953 0.130357 0.056624 1.44130 9.05299 13.04940 -0.075027 -0.065311 0.063296 1.02858 7.65050 16.38658 0.120446 0.036353 -0.131706 6.26148 2.18646 13.94307 -0.099831 -0.184802 0.206155 4.63382 2.70021 16.38658 0.120446 0.036353 -0.131706 2.65625 7.13676 13.94307 -0.099831 -0.184802 0.206155 0.27834 7.19471 15.06476 -0.125843 -0.034787 0.011490 7.01146 2.74603 15.24112 0.112144 -0.215658 -0.172744 3.88358 2.24442 15.06476 -0.125843 -0.034787 0.011490 3.40623 7.69633 15.24112 0.112144 -0.215658 -0.172744 0.74617 0.98312 19.78425 -0.072442 0.055855 -0.047171 0.65483 7.09528 22.74748 -0.138668 -0.069823 0.123343 4.35141 5.93342 19.78425 -0.072442 0.055855 -0.047171 4.26007 2.14499 22.74748 -0.138668 -0.069823 0.123343 1.88799 9.81470 20.07108 0.004572 -0.046047 0.006127 1.89028 8.00723 22.44486 0.121778 0.054946 0.023505 5.49322 4.86440 20.07108 0.004572 -0.046047 0.006127 5.49551 3.05694 22.44486 0.121778 0.054946 0.023505 0.90591 4.93329 19.99160 0.033301 -0.148488 0.182476 1.00112 2.92642 22.45590 0.053010 -0.024962 -0.062874 4.51115 -0.01700 19.99160 0.033301 -0.148488 0.182476 4.60636 7.87672 22.45590 0.053010 -0.024962 -0.062874 1.53000 6.15374 20.81645 0.078527 0.006429 -0.063684 1.54972 1.78386 21.51011 0.061514 -0.036942 -0.000244 5.13524 1.20345 20.81645 0.078527 0.006429 -0.063684 5.15496 6.73415 21.51011 0.061514 -0.036942 -0.000244 2.38717 5.18692 23.58301 0.150997 -0.061835 -0.005344 2.36899 2.67590 18.98634 0.020342 0.021817 0.148379 5.99241 0.23662 23.58301 0.150997 -0.061835 -0.005344 5.97422 7.62619 18.98634 0.020342 0.021817 0.148379 0.35971 0.21508 23.60568 -0.101642 -0.001254 0.001821 0.37579 7.70374 18.92446 0.014226 0.026095 0.129412 3.96494 5.16538 23.60568 -0.101642 -0.001254 0.001821 3.98103 2.75345 18.92446 0.014226 0.026095 0.129412 ----------------------------------------------------------------------------------- total drift: 0.032643 0.036378 0.009394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5699820854 eV energy without entropy= -501.5114328522 energy(sigma->0) = -501.54070747 d Force = 0.4652317E-01[ 0.611E-02, 0.869E-01] d Energy = 0.4672723E-01-0.204E-03 d Force =-0.4488031E+02[-0.444E+02,-0.453E+02] d Ewald =-0.4487926E+02-0.105E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2136877E-01 (-0.2485381E+00) number of electron 320.0000017 magnetization augmentation part 24.2953338 magnetization free energy = -0.496632828966E+03 energy without entropy= -0.496574798455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7159659E-02 (-0.6419613E-02) number of electron 320.0000017 magnetization augmentation part 24.2535648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5424 0.5424 free energy = -0.496639988625E+03 energy without entropy= -0.496576132062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.4675426E-01 (-0.1162105E-02) number of electron 320.0000017 magnetization augmentation part 24.4085146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5636 1.0281 0.0991 free energy = -0.496686742880E+03 energy without entropy= -0.496665312502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.4712133E-01 (-0.5398677E-03) number of electron 320.0000017 magnetization augmentation part 24.3362279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 1.5551 0.8828 0.1126 free energy = -0.496639621549E+03 energy without entropy= -0.496590926873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4382699E-02 (-0.4531733E-03) number of electron 320.0000017 magnetization augmentation part 24.2177502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 2.1509 0.9739 0.1153 0.4684 free energy = -0.496644004248E+03 energy without entropy= -0.496578486236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6428492E-02 (-0.4417306E-03) number of electron 320.0000017 magnetization augmentation part 24.3091973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 2.2075 0.9713 0.4803 0.1157 0.1609 free energy = -0.496637575756E+03 energy without entropy= -0.496582344938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1491109E-03 (-0.6421532E-03) number of electron 320.0000017 magnetization augmentation part 24.3056892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7704 2.3983 0.9243 0.6854 0.4364 0.1154 0.0627 free energy = -0.496637724867E+03 energy without entropy= -0.496581920962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5136396E-03 (-0.1244113E-03) number of electron 320.0000017 magnetization augmentation part 24.2896388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 2.4836 0.8684 0.5959 0.5959 0.3851 0.1154 0.0629 free energy = -0.496637211227E+03 energy without entropy= -0.496578080302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1531772E-04 (-0.3213442E-05) number of electron 320.0000017 magnetization augmentation part 24.2927590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 2.6547 1.3151 1.3151 0.9517 0.5835 0.4570 0.1154 0.0629 free energy = -0.496637195910E+03 energy without entropy= -0.496578585912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.9681272E-03 (-0.6019126E-05) number of electron 320.0000017 magnetization augmentation part 24.2652755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9359 2.6671 1.5476 1.5476 0.9980 0.6772 0.1154 0.4442 0.3635 0.0629 free energy = -0.496638164037E+03 energy without entropy= -0.496575581378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9743546E-03 (-0.4423968E-05) number of electron 320.0000017 magnetization augmentation part 24.2908974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 2.7581 2.0122 1.0817 0.9672 0.7644 0.7644 0.1154 0.4320 0.3982 0.0629 free energy = -0.496637189682E+03 energy without entropy= -0.496578259212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1335935E-05 (-0.2067066E-05) number of electron 320.0000017 magnetization augmentation part 24.2908974 magnetization free energy = -0.496637191018E+03 energy without entropy= -0.496578925721E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2836 2 -41.2836 3 -44.5077 4 -44.5077 5 -99.2967 6 -96.3576 7 -99.2967 8 -96.3578 9 -79.0526 10 -76.1898 11 -79.0526 12 -76.1899 13 -79.1337 14 -76.0026 15 -79.1337 16 -76.0024 17 -78.6851 18 -76.3810 19 -78.6851 20 -76.3810 21 -78.8933 22 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0.758E-02 -.680E+02 -.391E+01 -.229E+03 0.745E+02 0.408E+01 0.234E+03 -.662E+01 -.161E+00 -.476E+01 -.957E-03 -.215E-04 0.881E-04 -.337E+02 0.102E+01 -.238E+02 0.396E+02 -.113E+01 0.194E+02 -.592E+01 0.113E+00 0.452E+01 0.582E-04 -.320E-04 0.769E-02 -.680E+02 -.391E+01 -.229E+03 0.745E+02 0.408E+01 0.234E+03 -.662E+01 -.161E+00 -.476E+01 -.957E-03 -.214E-04 0.881E-04 -.337E+02 0.102E+01 -.238E+02 0.396E+02 -.113E+01 0.194E+02 -.592E+01 0.113E+00 0.452E+01 0.576E-04 -.370E-04 0.767E-02 ----------------------------------------------------------------------------------------------- 0.434E+00 -.721E+02 -.537E+02 0.284E-12 0.109E-12 -.407E-11 -.421E+00 0.722E+02 0.518E+02 0.180E-01 0.145E-01 0.191E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01180 -0.03158 15.18699 -0.051388 0.013550 -0.057302 3.59344 4.91872 15.18699 -0.051388 0.013550 -0.057302 6.77647 8.94279 21.11389 -0.042338 0.075134 -0.087457 3.17123 3.99249 21.11389 -0.042338 0.075134 -0.087457 3.21655 8.14962 18.35531 -0.025337 -0.080867 0.068199 3.99518 1.80088 12.41028 0.059515 -0.006434 -0.078384 6.82179 3.19932 18.35531 -0.025337 -0.080867 0.068199 0.38994 6.75118 12.41028 0.059515 -0.006434 -0.078384 0.68377 2.20623 18.71954 0.113740 0.021946 -0.106542 6.55708 7.76064 12.14695 -0.042792 0.102171 0.006149 4.28901 7.15653 18.71954 0.113740 0.021946 -0.106542 2.95185 2.81034 12.14695 -0.042792 0.102171 0.006149 3.18218 9.18537 19.45812 -0.059421 0.056875 0.039879 4.04761 0.78117 11.37093 -0.034442 -0.072051 0.021054 6.78742 4.23507 19.45812 -0.059421 0.056875 0.039879 0.44237 5.73146 11.37093 -0.034442 -0.072051 0.021054 3.53782 8.77164 17.06626 -0.043613 0.002843 0.022292 3.69256 1.15220 13.77601 0.019222 -0.030887 0.047945 7.14305 3.82134 17.06626 -0.043613 0.002843 0.022292 0.08732 6.10250 13.77601 0.019222 -0.030887 0.047945 1.90606 7.45511 18.32288 0.059919 -0.019364 -0.052321 5.32995 2.46863 12.56183 0.145470 0.086799 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20.61222 -0.121219 0.030593 -0.003530 1.82821 2.56045 22.07776 0.089439 -0.041055 -0.096978 5.26375 0.25768 20.61222 -0.121219 0.030593 -0.003530 5.43345 7.51075 22.07776 0.089439 -0.041055 -0.096978 3.18504 5.15055 23.01324 -0.021454 -0.007634 -0.062301 3.19085 2.76473 19.53672 0.033262 0.003760 -0.143614 6.79028 0.20025 23.01324 -0.021454 -0.007634 -0.062301 6.79608 7.71503 19.53672 0.033262 0.003760 -0.143614 1.37324 1.23452 17.19098 0.002254 -0.017799 0.008758 5.79294 8.64078 13.36898 0.048118 -0.033093 0.037208 4.97847 6.18481 17.19098 0.002254 -0.017799 0.008758 2.18771 3.69048 13.36898 0.048118 -0.033093 0.037208 2.33198 0.14342 16.53848 0.038910 0.043653 0.026917 4.85438 9.82606 13.92999 0.026995 -0.010565 0.094581 5.93722 5.09371 16.53848 0.038910 0.043653 0.026917 1.24915 4.87576 13.92999 0.026995 -0.010565 0.094581 1.59172 4.50882 16.80861 -0.006302 0.006434 0.118386 5.76152 5.38717 13.63933 -0.012430 0.049743 0.211949 5.19695 9.45911 16.80861 -0.006302 0.006434 0.118386 2.15628 0.43688 13.63933 -0.012430 0.049743 0.211949 2.16837 5.83446 17.41008 -0.048169 -0.034361 -0.010703 5.04797 4.10341 13.04981 -0.080595 -0.072829 0.057465 5.77360 0.88417 17.41008 -0.048169 -0.034361 -0.010703 1.44273 9.05370 13.04981 -0.080595 -0.072829 0.057465 1.03117 7.65186 16.38057 0.102308 0.040961 -0.148706 6.25955 2.18328 13.94296 -0.116309 -0.158853 0.160969 4.63641 2.70157 16.38057 0.102308 0.040961 -0.148706 2.65431 7.13358 13.94296 -0.116309 -0.158853 0.160969 0.27612 7.19422 15.06208 -0.132124 -0.027958 0.027697 7.01547 2.74281 15.23448 0.154852 -0.121612 -0.134879 3.88136 2.24393 15.06208 -0.132124 -0.027958 0.027697 3.41024 7.69311 15.23448 0.154852 -0.121612 -0.134879 0.74684 0.98601 19.78265 -0.062796 0.013477 0.001126 0.65170 7.09748 22.74840 -0.068160 0.020211 0.005803 4.35208 5.93631 19.78265 -0.062796 0.013477 0.001126 4.25694 2.14718 22.74840 -0.068160 0.020211 0.005803 1.88858 9.81560 20.07127 -0.034002 -0.037067 0.027334 1.89221 8.00762 22.44502 0.066682 0.033990 -0.004615 5.49382 4.86530 20.07127 -0.034002 -0.037067 0.027334 5.49745 3.05733 22.44502 0.066682 0.033990 -0.004615 0.90334 4.93148 19.99423 0.035700 -0.155807 0.183466 1.00347 2.92585 22.45405 0.047840 -0.026877 -0.063396 4.50857 -0.01881 19.99423 0.035700 -0.155807 0.183466 4.60870 7.87614 22.45405 0.047840 -0.026877 -0.063396 1.52980 6.15396 20.81190 0.082696 0.028394 -0.052949 1.55226 1.78222 21.50809 0.063221 -0.015629 0.017797 5.13503 1.20366 20.81190 0.082696 0.028394 -0.052949 5.15749 6.73251 21.50809 0.063221 -0.015629 0.017797 2.38780 5.18465 23.58349 0.121713 -0.058934 0.017521 2.37007 2.67542 18.98640 -0.040825 0.019116 0.105714 5.99303 0.23436 23.58349 0.121713 -0.058934 0.017521 5.97531 7.62571 18.98640 -0.040825 0.019116 0.105714 0.35971 0.21478 23.60546 -0.095520 -0.001735 0.008288 0.37540 7.70365 18.92388 -0.002019 0.026064 0.139813 3.96495 5.16508 23.60546 -0.095520 -0.001735 0.008288 3.98063 2.75336 18.92388 -0.002019 0.026064 0.139813 ----------------------------------------------------------------------------------- total drift: 0.030644 0.061371 -0.011134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5971468575 eV energy without entropy= -501.5388815605 energy(sigma->0) = -501.56801421 d Force = 0.2727512E-01[ 0.205E-01, 0.340E-01] d Energy = 0.2716477E-01 0.110E-03 d Force =-0.9689166E+01[-0.969E+01,-0.968E+01] d Ewald =-0.9689239E+01 0.730E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027165 1 .order -0.027275 -0.034013 -0.020537 (g-gl).g = 0.118E+00 g.g = 0.149E+00 gl.gl = 0.279E+00 g(Force) = 0.149E+00 g(Stress)= 0.000E+00 ortho = 0.149E-01 gamma = 0.42493 trial = 0.21926 opt step = 0.60595 (harmonic = 0.55344) maximal distance =0.01316127 next E = -501.614651 (d E = -0.04467) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5531035E-03 (-0.7724063E+00) number of electron 320.0000004 magnetization augmentation part 24.2801073 magnetization free energy = -0.496636636579E+03 energy without entropy= -0.496578452838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1706842E-01 (-0.1989082E-01) number of electron 320.0000004 magnetization augmentation part 24.3125133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 0.8971 free energy = -0.496653704998E+03 energy without entropy= -0.496601390014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1122219E+00 (-0.2133123E-02) number of electron 320.0000004 magnetization augmentation part 24.1123725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5706 1.0252 0.1161 free energy = -0.496765926906E+03 energy without entropy= -0.496711601633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1159063E+00 (-0.1050097E-01) number of electron 320.0000004 magnetization augmentation part 24.2857702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 1.7308 0.8595 0.1110 free energy = -0.496650020561E+03 energy without entropy= -0.496592522948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2486828E-02 (-0.1849329E-02) number of electron 320.0000004 magnetization augmentation part 24.2950899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7740 1.8831 0.8915 0.1125 0.2089 free energy = -0.496652507389E+03 energy without entropy= -0.496598106490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.5314864E-02 (-0.1111553E-01) number of electron 320.0000004 magnetization augmentation part 24.2845003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 2.2395 0.9725 0.5151 0.1117 0.0690 free energy = -0.496657822253E+03 energy without entropy= -0.496605663065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7273978E-02 (-0.1537728E-02) number of electron 320.0000004 magnetization augmentation part 24.2957020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8319 2.4506 0.9521 0.9521 0.4562 0.1113 0.0692 free energy = -0.496650548275E+03 energy without entropy= -0.496595293668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1061299E-03 (-0.6850932E-04) number of electron 320.0000004 magnetization augmentation part 24.2713462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 2.6184 1.1583 1.1583 0.6282 0.4594 0.1112 0.0692 free energy = -0.496650442145E+03 energy without entropy= -0.496590551747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2865289E-04 (-0.1366457E-04) number of electron 320.0000004 magnetization augmentation part 24.2948109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 2.6167 1.1524 1.1524 0.7909 0.6059 0.4779 0.1112 0.0692 free energy = -0.496650470798E+03 energy without entropy= -0.496594856097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9723528E-04 (-0.3449335E-05) number of electron 320.0000004 magnetization augmentation part 24.2740982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 2.7310 1.2809 1.2619 0.8163 0.8163 0.4486 0.4294 0.1112 0.0692 free energy = -0.496650373563E+03 energy without entropy= -0.496590899371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8981091E-04 (-0.1186397E-05) number of electron 320.0000004 magnetization augmentation part 24.2834013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 2.7354 1.8205 1.1435 1.1435 1.0104 0.6745 0.4463 0.4463 0.1112 0.0692 free energy = -0.496650283752E+03 energy without entropy= -0.496592439202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5453247E-05 (-0.5205874E-06) number of electron 320.0000004 magnetization augmentation part 24.2834013 magnetization free energy = -0.496650289205E+03 energy without entropy= -0.496592010980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2606 2 -41.2606 3 -44.4954 4 -44.4954 5 -99.2815 6 -96.3572 7 -99.2815 8 -96.3574 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-.657E-03 0.120E-02 0.378E+02 0.484E+01 -.240E+02 -.445E+02 -.557E+01 0.198E+02 0.652E+01 0.739E+00 0.429E+01 0.428E-04 -.108E-04 -.115E-01 -.681E+02 -.379E+01 -.229E+03 0.747E+02 0.395E+01 0.234E+03 -.664E+01 -.145E+00 -.475E+01 0.163E-02 0.454E-04 0.128E-02 -.338E+02 0.109E+01 -.236E+02 0.397E+02 -.120E+01 0.192E+02 -.592E+01 0.117E+00 0.451E+01 -.111E-03 0.197E-04 -.116E-01 -.681E+02 -.379E+01 -.229E+03 0.747E+02 0.395E+01 0.234E+03 -.664E+01 -.145E+00 -.475E+01 0.163E-02 0.461E-04 0.128E-02 -.338E+02 0.109E+01 -.236E+02 0.397E+02 -.120E+01 0.192E+02 -.592E+01 0.117E+00 0.451E+01 -.113E-03 0.216E-04 -.116E-01 ----------------------------------------------------------------------------------------------- -.133E+01 -.737E+02 -.484E+02 -.398E-12 0.362E-12 0.186E-11 0.137E+01 0.738E+02 0.515E+02 0.721E-02 -.266E-01 -.305E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01362 -0.03405 15.18771 -0.052422 0.020966 -0.080170 3.59161 4.91624 15.18771 -0.052422 0.020966 -0.080170 6.77599 8.94223 21.11375 -0.038179 0.095987 -0.100505 3.17076 3.99194 21.11375 -0.038179 0.095987 -0.100505 3.21524 8.14682 18.35996 0.132682 0.231600 0.017177 4.00161 1.80307 12.40965 -0.339344 0.037527 0.154184 6.82047 3.19652 18.35996 0.132682 0.231600 0.017177 0.39637 6.75336 12.40965 -0.339344 0.037527 0.154184 0.68417 2.21012 18.72158 0.211388 -0.101907 -0.052606 6.55489 7.76696 12.15093 0.202832 -0.119445 0.014285 4.28941 7.16041 18.72158 0.211388 -0.101907 -0.052606 2.94965 2.81666 12.15093 0.202832 -0.119445 0.014285 3.18062 9.18644 19.46218 -0.066636 0.018325 0.032646 4.04846 0.78034 11.37438 -0.042187 -0.065573 -0.005952 6.78586 4.23614 19.46218 -0.066636 0.018325 0.032646 0.44322 5.73063 11.37438 -0.042187 -0.065573 -0.005952 3.53620 8.77215 17.07258 -0.044853 -0.005908 0.008891 3.69291 1.15242 13.78441 0.082378 0.091700 -0.195193 7.14143 3.82186 17.07258 -0.044853 -0.005908 0.008891 0.08768 6.10272 13.78441 0.082378 0.091700 -0.195193 1.91139 7.45440 18.32856 -0.195800 -0.164197 -0.042704 5.33259 2.46924 12.56277 0.204707 0.123785 -0.032192 5.51662 2.50410 18.32856 -0.195800 -0.164197 -0.042704 1.72735 7.41954 12.56277 0.204707 0.123785 -0.032192 1.52051 0.67763 16.40060 -0.036029 0.148094 0.242572 5.55953 9.16927 14.18988 -0.024444 -0.076751 -0.025160 5.12575 5.62793 16.40060 -0.036029 0.148094 0.242572 1.95430 4.21898 14.18988 -0.024444 -0.076751 -0.025160 2.43427 4.95579 17.05540 -0.042465 0.269298 0.014877 4.92345 4.85236 13.68628 0.076911 0.060409 -0.040415 6.03950 0.00550 17.05540 -0.042465 0.269298 0.014877 1.31822 9.80266 13.68628 0.076911 0.060409 -0.040415 0.25719 7.85552 15.82221 0.039573 -0.042689 -0.034250 6.59796 1.94359 14.86016 -0.069290 -0.143764 -0.064856 3.86242 2.90523 15.82221 0.039573 -0.042689 -0.034250 2.99272 6.89389 14.86016 -0.069290 -0.143764 -0.064856 1.05579 0.33624 20.49491 0.057851 0.181307 -0.044665 1.06461 7.66143 22.05356 -0.056198 -0.027011 0.213662 4.66103 5.28654 20.49491 0.057851 0.181307 -0.044665 4.66984 2.71114 22.05356 -0.056198 -0.027011 0.213662 1.65520 5.20639 20.61626 -0.138098 -0.002150 -0.018893 1.83239 2.55901 22.07558 0.082413 -0.084486 -0.122332 5.26044 0.25609 20.61626 -0.138098 -0.002150 -0.018893 5.43762 7.50930 22.07558 0.082413 -0.084486 -0.122332 3.18451 5.15216 23.01430 0.016127 -0.008409 -0.117464 3.18930 2.76516 19.53534 0.184998 0.012863 -0.088591 6.78975 0.20186 23.01430 0.016127 -0.008409 -0.117464 6.79453 7.71546 19.53534 0.184998 0.012863 -0.088591 1.37190 1.23684 17.19356 0.040730 -0.189043 -0.244502 5.79044 8.63912 13.36952 0.045119 -0.002727 0.089616 4.97713 6.18714 17.19356 0.040730 -0.189043 -0.244502 2.18521 3.68882 13.36952 0.045119 -0.002727 0.089616 2.33338 0.14535 16.53588 -0.017870 0.072839 0.011894 4.85359 9.82525 13.92989 -0.056550 0.071603 0.078880 5.93862 5.09565 16.53588 -0.017870 0.072839 0.011894 1.24836 4.87495 13.92989 -0.056550 0.071603 0.078880 1.59429 4.50516 16.81022 -0.004321 0.009166 0.115408 5.76506 5.38477 13.64182 -0.012793 0.065192 0.219085 5.19953 9.45545 16.81022 -0.004321 0.009166 0.115408 2.15983 0.43447 13.64182 -0.012793 0.065192 0.219085 2.16777 5.83763 17.40965 0.037190 -0.312639 -0.126697 5.05049 4.10466 13.05052 -0.090815 -0.084592 0.045782 5.77301 0.88733 17.40965 0.037190 -0.312639 -0.126697 1.44525 9.05496 13.05052 -0.090815 -0.084592 0.045782 1.03573 7.65426 16.36997 0.062048 0.051943 -0.183574 6.25613 2.17767 13.94276 -0.144795 -0.114308 0.080032 4.64097 2.70396 16.36997 0.062048 0.051943 -0.183574 2.65089 7.12797 13.94276 -0.144795 -0.114308 0.080032 0.27221 7.19336 15.05736 -0.143547 -0.016189 0.055308 7.02254 2.73714 15.22277 0.229445 0.032682 -0.076757 3.87745 2.24306 15.05736 -0.143547 -0.016189 0.055308 3.41730 7.68744 15.22277 0.229445 0.032682 -0.076757 0.74802 0.99111 19.77983 -0.047312 -0.059699 0.084203 0.64618 7.10135 22.75002 0.052378 0.171124 -0.191692 4.35325 5.94141 19.77983 -0.047312 -0.059699 0.084203 4.25142 2.15106 22.75002 0.052378 0.171124 -0.191692 1.88964 9.81718 20.07161 -0.100853 -0.021730 0.063134 1.89562 8.00831 22.44530 -0.026695 0.000845 -0.051903 5.49487 4.86689 20.07161 -0.100853 -0.021730 0.063134 5.50086 3.05802 22.44530 -0.026695 0.000845 -0.051903 0.89879 4.92829 19.99888 0.039607 -0.167862 0.184214 1.00761 2.92483 22.45079 0.035816 -0.027693 -0.062763 4.50403 -0.02200 19.99888 0.039607 -0.167862 0.184214 4.61284 7.87513 22.45079 0.035816 -0.027693 -0.062763 1.52944 6.15434 20.80387 0.090453 0.063090 -0.036044 1.55672 1.77933 21.50454 0.065536 0.021560 0.049189 5.13468 1.20405 20.80387 0.090453 0.063090 -0.036044 5.16196 6.72962 21.50454 0.065536 0.021560 0.049189 2.38890 5.18065 23.58435 0.065646 -0.052607 0.058968 2.37199 2.67457 18.98652 -0.151547 0.014594 0.027835 5.99413 0.23035 23.58435 0.065646 -0.052607 0.058968 5.97723 7.62486 18.98652 -0.151547 0.014594 0.027835 0.35973 0.21425 23.60508 -0.081803 -0.002011 0.020549 0.37470 7.70350 18.92286 -0.030983 0.026888 0.157489 3.96496 5.16455 23.60508 -0.081803 -0.002011 0.020549 3.97994 2.75320 18.92286 -0.030983 0.026888 0.157489 ----------------------------------------------------------------------------------- total drift: 0.041900 0.029669 0.027913 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6128297067 eV energy without entropy= -501.5545514813 energy(sigma->0) = -501.58369059 d Force = 0.1578841E-01[-0.464E-02, 0.362E-01] d Energy = 0.1568285E-01 0.106E-03 d Force =-0.1710719E+02[-0.171E+02,-0.171E+02] d Ewald =-0.1710756E+02 0.362E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1662467E-01 (-0.2056276E+00) number of electron 319.9999998 magnetization augmentation part 24.2829289 magnetization free energy = -0.496666908423E+03 energy without entropy= -0.496609059638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3766289E-02 (-0.4375742E-02) number of electron 319.9999998 magnetization augmentation part 24.2851419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 0.8580 free energy = -0.496670674712E+03 energy without entropy= -0.496613041536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3263934E-03 (-0.2690455E-03) number of electron 319.9999998 magnetization augmentation part 24.2798090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 1.2369 0.6580 free energy = -0.496670348318E+03 energy without entropy= -0.496611857708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3726663E-02 (-0.4149664E-03) number of electron 319.9999998 magnetization augmentation part 24.3310243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 1.4408 0.7141 0.0777 free energy = -0.496674074981E+03 energy without entropy= -0.496628346064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3666659E-02 (-0.1633785E-03) number of electron 319.9999998 magnetization augmentation part 24.2699708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 1.9932 0.8143 0.4242 0.0611 free energy = -0.496670408322E+03 energy without entropy= -0.496610624036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2533122E-02 (-0.1119375E-02) number of electron 319.9999998 magnetization augmentation part 24.2929605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7447 2.2588 0.8501 0.4858 0.0589 0.0699 free energy = -0.496672941444E+03 energy without entropy= -0.496619368363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2724042E-02 (-0.7388970E-03) number of electron 319.9999998 magnetization augmentation part 24.2850304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 2.3935 0.8740 0.8740 0.4549 0.0613 0.0666 free energy = -0.496670217402E+03 energy without entropy= -0.496612979999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8949697E-05 (-0.1265676E-04) number of electron 319.9999998 magnetization augmentation part 24.2822775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 2.5418 0.9502 0.9502 0.5857 0.4582 0.0613 0.0666 free energy = -0.496670208453E+03 energy without entropy= -0.496612396821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3541209E-06 (-0.1038034E-05) number of electron 319.9999998 magnetization augmentation part 24.2822775 magnetization free energy = -0.496670208807E+03 energy without entropy= -0.496612371840E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2570 2 -41.2570 3 -44.4923 4 -44.4923 5 -99.2747 6 -96.3593 7 -99.2747 8 -96.3595 9 -79.0626 10 -76.1719 11 -79.0626 12 -76.1722 13 -79.1075 14 -76.0135 15 -79.1075 16 -76.0132 17 -78.6353 18 -76.3313 19 -78.6353 20 -76.3315 21 -78.9025 22 -76.3798 23 -78.9025 24 -76.3798 25 -78.1428 26 -76.8050 27 -78.1428 28 -76.8049 29 -78.1094 30 -76.6444 31 -78.1094 32 -76.6445 33 -77.4602 34 -77.4009 35 -77.4602 36 -77.4010 37 -80.0147 38 -81.8201 39 -80.0147 40 -81.8201 41 -80.0068 42 -80.9467 43 -80.0068 44 -80.9467 45 -81.6693 46 -79.6098 47 -81.6693 48 -79.6098 49 -42.0241 50 -39.8948 51 -42.0241 52 -39.8946 53 -41.8045 54 -40.0647 55 -41.8045 56 -40.0647 57 -41.7134 58 -39.8889 59 -41.7134 60 -39.8889 61 -41.8868 62 -40.0359 63 -41.8868 64 -40.0360 65 -41.5790 66 -40.3129 67 -41.5789 68 -40.3130 69 -40.2846 70 -41.4013 71 -40.2845 72 -41.4014 73 -42.9314 74 -45.3232 75 -42.9314 76 -45.3232 77 -42.7520 78 -45.4031 79 -42.7520 80 -45.4031 81 -42.7626 82 -44.8644 83 -42.7626 84 -44.8644 85 -43.9066 86 -43.8983 87 -43.9066 88 -43.8983 89 -45.3757 90 -42.9680 91 -45.3757 92 -42.9680 93 -45.3644 94 -42.7341 95 -45.3644 96 -42.7341 E-fermi : -2.3049 XC(G=0): -4.4179 alpha+bet : -3.1374 Fermi energy: -2.3048580972 k-point 1 : 0.0000 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-.681E+02 -.374E+01 -.229E+03 0.747E+02 0.389E+01 0.234E+03 -.664E+01 -.137E+00 -.476E+01 0.348E-03 -.365E-05 0.761E-03 -.341E+02 0.109E+01 -.234E+02 0.401E+02 -.120E+01 0.189E+02 -.598E+01 0.119E+00 0.454E+01 -.280E-03 -.955E-05 -.727E-03 -.681E+02 -.374E+01 -.229E+03 0.747E+02 0.389E+01 0.234E+03 -.664E+01 -.137E+00 -.476E+01 0.350E-03 -.380E-05 0.761E-03 -.341E+02 0.109E+01 -.234E+02 0.401E+02 -.120E+01 0.189E+02 -.598E+01 0.119E+00 0.454E+01 -.281E-03 -.167E-04 -.766E-03 ----------------------------------------------------------------------------------------------- -.324E+01 -.734E+02 -.515E+02 -.119E-11 -.187E-12 -.608E-11 0.331E+01 0.734E+02 0.518E+02 -.381E-01 0.385E-01 -.287E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01496 -0.03516 15.18746 -0.048265 0.023819 -0.084748 3.59027 4.91513 15.18746 -0.048265 0.023819 -0.084748 6.77545 8.94268 21.11290 -0.032807 0.099299 -0.108198 3.17022 3.99239 21.11290 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2.50247 18.33116 -0.182619 -0.156538 -0.033253 1.73029 7.42081 12.56300 0.120801 0.086745 -0.043643 1.51839 0.67745 16.40114 0.017784 0.090982 0.206179 5.55801 9.16968 14.19005 -0.002178 -0.108385 -0.015096 5.12363 5.62774 16.40114 0.017784 0.090982 0.206179 1.95277 4.21939 14.19005 -0.002178 -0.108385 -0.015096 2.43582 4.95692 17.05334 -0.072391 0.211724 0.001646 4.92449 4.85316 13.68584 0.047117 0.062574 -0.016366 6.04105 0.00663 17.05334 -0.072391 0.211724 0.001646 1.31926 9.80346 13.68584 0.047117 0.062574 -0.016366 0.25440 7.85362 15.82218 0.047310 -0.039960 -0.038864 6.59270 1.94339 14.85983 -0.014655 -0.160989 0.044830 3.85964 2.90333 15.82218 0.047310 -0.039960 -0.038864 2.98746 6.89368 14.85983 -0.014655 -0.160989 0.044830 1.05442 0.33807 20.49489 0.081925 0.166677 -0.057414 1.06381 7.66455 22.05399 -0.023595 -0.022096 0.216375 4.65965 5.28837 20.49489 0.081925 0.166677 -0.057414 4.66905 2.71425 22.05399 -0.023595 -0.022096 0.216375 1.65243 5.20556 20.61819 -0.102200 -0.001555 0.017372 1.83517 2.55761 22.07351 0.065665 -0.049567 -0.096825 5.25767 0.25526 20.61819 -0.102200 -0.001555 0.017372 5.44040 7.50791 22.07351 0.065665 -0.049567 -0.096825 3.18436 5.15292 23.01394 0.020396 -0.004892 -0.110462 3.18993 2.76549 19.53394 0.126845 0.021836 -0.020684 6.78960 0.20263 23.01394 0.020396 -0.004892 -0.110462 6.79516 7.71578 19.53394 0.126845 0.021836 -0.020684 1.37152 1.23658 17.19300 0.031221 -0.158351 -0.203525 5.78950 8.63825 13.37049 0.042636 0.004561 0.088652 4.97676 6.18687 17.19300 0.031221 -0.158351 -0.203525 2.18427 3.68795 13.37049 0.042636 0.004561 0.088652 2.33397 0.14691 16.53464 -0.059124 0.098055 0.005434 4.85274 9.82538 13.93045 -0.076858 0.091070 0.067908 5.93920 5.09720 16.53464 -0.059124 0.098055 0.005434 1.24751 4.87509 13.93045 -0.076858 0.091070 0.067908 1.59559 4.50334 16.81194 0.020883 0.023099 0.118395 5.76679 5.38403 13.64479 0.000018 0.070413 0.208245 5.20082 9.45364 16.81194 0.020883 0.023099 0.118395 2.16156 0.43374 13.64479 0.000018 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4.86754 20.07227 -0.126252 -0.010130 0.071627 5.50240 3.05838 22.44504 -0.063567 -0.014351 -0.064913 0.89676 4.92535 20.00269 0.006114 -0.167653 0.156524 1.01001 2.92410 22.44863 0.057933 -0.040122 -0.073841 4.50200 -0.02494 20.00269 0.006114 -0.167653 0.156524 4.61525 7.87439 22.44863 0.057933 -0.040122 -0.073841 1.52996 6.15502 20.79946 0.086694 0.064915 -0.039531 1.55953 1.77801 21.50309 0.055878 0.004408 0.034795 5.13519 1.20473 20.79946 0.086694 0.064915 -0.039531 5.16476 6.72830 21.50309 0.055878 0.004408 0.034795 2.38997 5.17818 23.58524 0.050366 -0.051180 0.059649 2.37181 2.67424 18.98679 -0.154876 0.013081 0.015339 5.99520 0.22789 23.58524 0.050366 -0.051180 0.059649 5.97704 7.62454 18.98679 -0.154876 0.013081 0.015339 0.35910 0.21397 23.60504 -0.069661 -0.002656 0.018018 0.37411 7.70363 18.92355 0.027687 0.024656 0.099161 3.96434 5.16426 23.60504 -0.069661 -0.002656 0.018018 3.97934 2.75333 18.92355 0.027687 0.024656 0.099161 ----------------------------------------------------------------------------------- total drift: 0.033851 -0.009155 0.055415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6350255632 eV energy without entropy= -501.5771885963 energy(sigma->0) = -501.60610708 d Force = 0.2213106E-01[ 0.204E-01, 0.239E-01] d Energy = 0.2219586E-01-0.648E-04 d Force =-0.1224843E+02[-0.122E+02,-0.123E+02] d Ewald =-0.1224843E+02 0.186E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022196 1 .order -0.022131 -0.023852 -0.020410 (g-gl).g = 0.185E+00 g.g = 0.164E+00 gl.gl = 0.149E+00 g(Force) = 0.164E+00 g(Stress)= 0.000E+00 ortho =-0.120E-01 gamma = 1.24262 trial = 0.16012 opt step = 0.64048 (harmonic = 1.10958) maximal distance =0.02163705 next E = -501.677819 (d E = -0.06499) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7698843E-02 (-0.1851930E+01) number of electron 319.9999995 magnetization augmentation part 24.2814226 magnetization free energy = -0.496677907296E+03 energy without entropy= -0.496620382926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3465975E-01 (-0.4001447E-01) number of electron 319.9999995 magnetization augmentation part 24.3020170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8208 0.8208 free energy = -0.496712567049E+03 energy without entropy= -0.496658116370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2904234E-01 (-0.2180619E-02) number of electron 319.9999995 magnetization augmentation part 24.1367823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4912 0.8839 0.0984 free energy = -0.496741609386E+03 energy without entropy= -0.496681039214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2788457E-01 (-0.1352425E-01) number of electron 319.9999995 magnetization augmentation part 24.3412520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 1.5196 0.7334 0.0600 free energy = -0.496713724814E+03 energy without entropy= -0.496671673688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5099580E-02 (-0.1227611E-02) number of electron 319.9999995 magnetization augmentation part 24.2755461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 2.2680 0.8611 0.4937 0.0598 free energy = -0.496708625233E+03 energy without entropy= -0.496650988922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5344766E-04 (-0.9024990E-03) number of electron 319.9999995 magnetization augmentation part 24.2883856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 2.2993 0.8408 0.5160 0.0597 0.2375 free energy = -0.496708571786E+03 energy without entropy= -0.496653200686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1099427E-02 (-0.1988604E-02) number of electron 319.9999995 magnetization augmentation part 24.2850945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7969 2.4177 0.8910 0.8910 0.4572 0.0597 0.0651 free energy = -0.496709671212E+03 energy without entropy= -0.496654612579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1486987E-02 (-0.4096411E-03) number of electron 319.9999995 magnetization augmentation part 24.2814347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 2.5896 0.9939 0.9939 0.6493 0.4595 0.0597 0.0651 free energy = -0.496708184225E+03 energy without entropy= -0.496651108055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4960919E-05 (-0.9870583E-05) number of electron 319.9999995 magnetization augmentation part 24.2814347 magnetization free energy = -0.496708179264E+03 energy without entropy= -0.496650892960E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2483 2 -41.2483 3 -44.4850 4 -44.4850 5 -99.2578 6 -96.3639 7 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-0.095212 3.58624 4.91180 15.18671 -0.030209 0.032378 -0.095212 6.77383 8.94405 21.11036 -0.011279 0.108862 -0.127869 3.16859 3.99375 21.11036 -0.011279 0.108862 -0.127869 3.21663 8.14820 18.37008 -0.031437 0.107304 0.029036 4.00436 1.80873 12.41310 -0.233542 -0.033719 0.166899 6.82187 3.19791 18.37008 -0.031437 0.107304 0.029036 0.39913 6.75903 12.41310 -0.233542 -0.033719 0.166899 0.69153 2.21497 18.72415 0.207728 -0.081422 0.014154 6.55664 7.77628 12.15956 0.324670 -0.237703 0.019156 4.29677 7.16527 18.72415 0.207728 -0.081422 0.014154 2.95141 2.82598 12.15956 0.324670 -0.237703 0.019156 3.17535 9.18921 19.47153 -0.037605 -0.031282 0.070608 4.04891 0.77660 11.38128 -0.049808 0.141359 0.163177 6.78059 4.23892 19.47153 -0.037605 -0.031282 0.070608 0.44368 5.72690 11.38128 -0.049808 0.141359 0.163177 3.53148 8.77303 17.08587 0.032738 0.116144 -0.160736 3.69618 1.15572 13.79567 0.117659 0.197302 -0.385029 7.13671 3.82273 17.08587 0.032738 0.116144 -0.160736 0.09095 6.10601 13.79567 0.117659 0.197302 -0.385029 1.91630 7.44786 18.33895 -0.135476 -0.134214 -0.001139 5.34435 2.47433 12.56369 -0.134321 -0.032181 -0.089389 5.52154 2.49757 18.33895 -0.135476 -0.134214 -0.001139 1.73912 7.42462 12.56369 -0.134321 -0.032181 -0.089389 1.51204 0.67689 16.40276 0.183660 -0.080899 0.090037 5.55343 9.17091 14.19054 0.066943 -0.206388 0.018197 5.11728 5.62718 16.40276 0.183660 -0.080899 0.090037 1.94819 4.22061 14.19054 0.066943 -0.206388 0.018197 2.44047 4.96030 17.04714 -0.162373 0.040680 -0.030867 4.92762 4.85558 13.68454 -0.044606 0.069674 0.057975 6.04570 0.01000 17.04714 -0.162373 0.040680 -0.030867 1.32239 9.80587 13.68454 -0.044606 0.069674 0.057975 0.24604 7.84792 15.82210 0.075436 -0.022202 -0.039110 6.57692 1.94276 14.85887 0.183909 -0.165503 0.379089 3.85127 2.89763 15.82210 0.075436 -0.022202 -0.039110 2.97169 6.89306 14.85887 0.183909 -0.165503 0.379089 1.05030 0.34355 20.49481 0.161322 0.127620 -0.088127 1.06142 7.67390 22.05527 0.077574 0.013477 0.232124 4.65553 5.29385 20.49481 0.161322 0.127620 -0.088127 4.66666 2.72361 22.05527 0.077574 0.013477 0.232124 1.64412 5.20306 20.62399 0.016033 0.028580 0.118586 1.84352 2.55342 22.06731 0.013055 0.039795 -0.019395 5.24936 0.25276 20.62399 0.016033 0.028580 0.118586 5.44876 7.50372 22.06731 0.013055 0.039795 -0.019395 3.18392 5.15521 23.01287 0.027312 -0.000193 -0.107711 3.19182 2.76645 19.52976 -0.050756 0.043855 0.197505 6.78915 0.20492 23.01287 0.027312 -0.000193 -0.107711 6.79706 7.71675 19.52976 -0.050756 0.043855 0.197505 1.37040 1.23579 17.19132 0.003308 -0.066005 -0.077755 5.78668 8.63562 13.37339 0.033999 0.025679 0.087538 4.97563 6.18608 17.19132 0.003308 -0.066005 -0.077755 2.18145 3.68533 13.37339 0.033999 0.025679 0.087538 2.33571 0.15158 16.53090 -0.184719 0.171838 -0.011449 4.85021 9.82579 13.93211 -0.138859 0.148902 0.036296 5.94095 5.10188 16.53090 -0.184719 0.171838 -0.011449 1.24497 4.87550 13.93211 -0.138859 0.148902 0.036296 1.59946 4.49791 16.81709 0.100627 0.066442 0.128174 5.77197 5.38183 13.65370 0.038184 0.083451 0.178274 5.20469 9.44820 16.81709 0.100627 0.066442 0.128174 2.16674 0.43154 13.65370 0.038184 0.083451 0.178274 2.16769 5.83447 17.40484 0.010447 -0.144481 -0.070898 5.05286 4.10463 13.05342 -0.049679 -0.095424 0.010808 5.77292 0.88418 17.40484 0.010447 -0.144481 -0.070898 1.44763 9.05493 13.05342 -0.049679 -0.095424 0.010808 1.04704 7.66079 16.34249 0.047290 0.042015 -0.188515 6.24462 2.16260 13.94482 -0.255334 0.011556 -0.258035 4.65228 2.71050 16.34249 0.047290 0.042015 -0.188515 2.63939 7.11289 13.94482 -0.255334 0.011556 -0.258035 0.25972 7.19108 15.04935 -0.144661 -0.018156 0.077911 7.04418 2.72648 15.19629 0.165018 -0.059729 -0.141993 3.86496 2.24079 15.04935 -0.144661 -0.018156 0.077911 3.43894 7.67677 15.19629 0.165018 -0.059729 -0.141993 0.74898 0.99976 19.77662 -0.045800 -0.068075 0.095227 0.63644 7.11461 22.74744 0.077019 0.163101 -0.176755 4.35422 5.95005 19.77662 -0.045800 -0.068075 0.095227 4.24168 2.16432 22.74744 0.077019 0.163101 -0.176755 1.88869 9.81978 20.07426 -0.201225 0.022593 0.098291 1.90181 8.00976 22.44427 -0.169766 -0.057857 -0.097492 5.49392 4.86948 20.07426 -0.201225 0.022593 0.098291 5.50705 3.05946 22.44427 -0.169766 -0.057857 -0.097492 0.89067 4.91654 20.01412 -0.093847 -0.168254 0.076226 1.01723 2.92189 22.44215 0.118097 -0.075992 -0.101293 4.49591 -0.03376 20.01412 -0.093847 -0.168254 0.076226 4.62247 7.87218 22.44215 0.118097 -0.075992 -0.101293 1.53150 6.15708 20.78623 0.077596 0.054663 -0.051159 1.56794 1.77404 21.49873 0.027305 -0.047415 -0.005514 5.13674 1.20678 20.78623 0.077596 0.054663 -0.051159 5.17317 6.72434 21.49873 0.027305 -0.047415 -0.005514 2.39319 5.17079 23.58793 -0.000482 -0.047676 0.064768 2.37126 2.67327 18.98761 -0.163814 0.007308 -0.020003 5.99842 0.22049 23.58793 -0.000482 -0.047676 0.064768 5.97649 7.62356 18.98761 -0.163814 0.007308 -0.020003 0.35723 0.21310 23.60492 -0.028601 -0.006072 0.014629 0.37231 7.70401 18.92562 0.211270 0.016264 -0.079241 3.96246 5.16340 23.60492 -0.028601 -0.006072 0.014629 3.97755 2.75371 18.92562 0.211270 0.016264 -0.079241 ----------------------------------------------------------------------------------- total drift: -0.002297 0.008641 -0.016853 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6799835775 eV energy without entropy= -501.6226972730 energy(sigma->0) = -501.65134043 d Force = 0.4464926E-01[ 0.281E-01, 0.612E-01] d Energy = 0.4495801E-01-0.309E-03 d Force =-0.3638249E+02[-0.361E+02,-0.367E+02] d Ewald =-0.3638222E+02-0.275E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1513966E+00 (-0.7416279E+01) number of electron 320.0000013 magnetization augmentation part 24.2698134 magnetization free energy = -0.496556787582E+03 energy without entropy= -0.496499419587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1511219E+00 (-0.1654252E+00) number of electron 320.0000013 magnetization augmentation part 24.3663073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 0.6683 free energy = -0.496707909440E+03 energy without entropy= -0.496673049064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2210499E+00 (-0.9494426E-02) number of electron 320.0000014 magnetization augmentation part 24.0852918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5290 0.8952 0.1629 free energy = -0.496928959340E+03 energy without entropy= -0.496870703188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2360984E+00 (-0.1773888E-01) number of electron 320.0000013 magnetization augmentation part 24.2574466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4553 0.9384 0.2730 0.1546 free energy = -0.496692860930E+03 energy without entropy= -0.496639984176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3054228E-01 (-0.7735001E-01) number of electron 320.0000013 magnetization augmentation part 24.2528551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 1.7906 0.7771 0.1701 0.0992 free energy = -0.496723403211E+03 energy without entropy= -0.496676933202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8368031E-03 (-0.4509590E-02) number of electron 320.0000013 magnetization augmentation part 24.3654488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7876 2.2319 0.8900 0.5226 0.1940 0.0993 free energy = -0.496722566408E+03 energy without entropy= -0.496702564939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3935947E-01 (-0.2054652E-02) number of electron 320.0000013 magnetization augmentation part 24.2513031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 2.3415 0.8210 0.8210 0.4714 0.1948 0.0991 free energy = -0.496683206940E+03 energy without entropy= -0.496624666853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7041696E-03 (-0.9901285E-03) number of electron 320.0000013 magnetization augmentation part 24.2886719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8211 2.4904 0.9319 0.9319 0.6088 0.4906 0.1953 0.0991 free energy = -0.496682502770E+03 energy without entropy= -0.496630408506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1466420E-02 (-0.5919800E-04) number of electron 320.0000013 magnetization augmentation part 24.2314909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 2.5486 0.9512 0.9512 0.5696 0.5696 0.0991 0.1962 0.2733 free energy = -0.496683969190E+03 energy without entropy= -0.496621302719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1994269E-02 (-0.6415090E-04) number of electron 320.0000013 magnetization augmentation part 24.2698189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 2.5821 1.1291 1.1291 0.8661 0.8661 0.5359 0.0991 0.1962 0.2861 free energy = -0.496681974921E+03 energy without entropy= -0.496625291619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2413215E-03 (-0.1237336E-03) number of electron 320.0000013 magnetization augmentation part 24.2614445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 2.6949 1.3344 1.3344 0.9293 0.9293 0.5931 0.5931 0.0991 0.1962 0.2737 free energy = -0.496682216243E+03 energy without entropy= -0.496623908604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2474129E-03 (-0.1904732E-03) number of electron 320.0000013 magnetization augmentation part 24.2702628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 2.6988 1.7808 1.0572 1.0572 1.0738 0.6248 0.6248 0.5554 0.0991 0.1962 0.2747 free energy = -0.496681968830E+03 energy without entropy= -0.496625275667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1534324E-04 (-0.4746852E-04) number of electron 320.0000013 magnetization augmentation part 24.2709629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 2.6313 1.9042 1.2477 1.2477 0.9107 0.9107 0.6505 0.5716 0.5716 0.0991 0.1962 0.2744 free energy = -0.496681953487E+03 energy without entropy= -0.496625388488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1004999E-04 (-0.4927770E-05) number of electron 320.0000013 magnetization augmentation part 24.2731455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 2.3440 2.3440 1.3985 1.3985 0.9721 0.9721 0.8403 0.6497 0.5698 0.5698 0.0991 0.1962 0.2744 free energy = -0.496681943437E+03 energy without entropy= -0.496625822919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4296402E-05 (-0.3914102E-06) number of electron 320.0000013 magnetization augmentation part 24.2731455 magnetization free energy = -0.496681947733E+03 energy without entropy= -0.496626061911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2295 2 -41.2295 3 -44.4658 4 -44.4658 5 -99.2213 6 -96.3703 7 -99.2213 8 -96.3706 9 -79.0498 10 -76.1808 11 -79.0499 12 -76.1804 13 -79.1168 14 -75.9983 15 -79.1168 16 -75.9989 17 -78.5900 18 -76.3022 19 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4.87337 20.07823 -0.346970 0.084987 0.144474 5.51633 3.06163 22.44272 -0.397069 -0.144064 -0.168900 0.87849 4.89890 20.03698 -0.294496 -0.170797 -0.085213 1.03168 2.91747 22.42918 0.235631 -0.148425 -0.157580 4.48372 -0.05139 20.03698 -0.294496 -0.170797 -0.085213 4.63691 7.86776 22.42918 0.235631 -0.148425 -0.157580 1.53459 6.16118 20.75976 0.061045 -0.033151 -0.089436 1.58476 1.76612 21.49003 -0.033355 -0.151596 -0.088283 5.13983 1.21088 20.75976 0.061045 -0.033151 -0.089436 5.19000 6.71641 21.49003 -0.033355 -0.151596 -0.088283 2.39962 5.15600 23.59330 -0.091886 -0.042049 0.063538 2.37015 2.67132 18.98924 -0.180196 -0.003781 -0.090349 6.00486 0.20570 23.59330 -0.091886 -0.042049 0.063538 5.97539 7.62161 18.98924 -0.180196 -0.003781 -0.090349 0.35348 0.21138 23.60469 0.051987 -0.012316 0.003294 0.36873 7.70477 18.92976 0.610623 -0.002705 -0.459483 3.95872 5.16167 23.60469 0.051987 -0.012316 0.003294 3.97397 2.75447 18.92976 0.610623 -0.002705 -0.459483 ----------------------------------------------------------------------------------- total drift: 0.095780 0.060984 0.039239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6681885974 eV energy without entropy= -501.6123027754 energy(sigma->0) = -501.64024569 d Force =-0.1386332E-01[-0.839E-01, 0.561E-01] d Energy =-0.1179498E-01-0.207E-02 d Force =-0.7115587E+02[-0.701E+02,-0.722E+02] d Ewald =-0.7114866E+02-0.721E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1040234E-01 (-0.2664995E+01) number of electron 320.0000002 magnetization augmentation part 24.2821891 magnetization free energy = -0.496671541096E+03 energy without entropy= -0.496615733424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5626350E-01 (-0.5607869E-01) number of electron 320.0000002 magnetization augmentation part 24.1949844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4740 0.4740 free energy = -0.496727804599E+03 energy without entropy= -0.496662162705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.8022800E-01 (-0.4304382E-02) number of electron 320.0000002 magnetization augmentation part 24.3868506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5407 0.9370 0.1444 free energy = -0.496808032602E+03 energy without entropy= -0.496786902254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.8139567E-01 (-0.2614710E-02) number of electron 320.0000002 magnetization augmentation part 24.3528503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 0.1732 1.6352 0.7444 free energy = -0.496726636931E+03 energy without entropy= -0.496693558103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.6167621E-01 (-0.3297843E-02) number of electron 320.0000002 magnetization augmentation part 24.1073838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7004 1.7340 0.7506 0.1586 0.1586 free energy = -0.496788313141E+03 energy without entropy= -0.496737601908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1113547E-01 (-0.2127997E-01) number of electron 320.0000002 magnetization augmentation part 24.1193906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 1.8999 0.7130 0.6040 0.1894 0.0501 free energy = -0.496777177667E+03 energy without entropy= -0.496735722692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.3594339E-01 (-0.8556672E-02) number of electron 320.0000002 magnetization augmentation part 24.3766679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7201 2.2881 0.7922 0.6033 0.3905 0.1965 0.0501 free energy = -0.496741234278E+03 energy without entropy= -0.496717787176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2605641E-01 (-0.4175776E-03) number of electron 320.0000002 magnetization augmentation part 24.3015263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7642 2.3816 0.9089 0.9089 0.4521 0.4521 0.1960 0.0501 free energy = -0.496715177867E+03 energy without entropy= -0.496663739122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6615115E-03 (-0.9243020E-04) number of electron 320.0000002 magnetization augmentation part 24.2710903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7946 2.3156 1.1207 1.1207 0.5213 0.5213 0.5112 0.1959 0.0501 free energy = -0.496714516355E+03 energy without entropy= -0.496656350608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5572331E-04 (-0.1985108E-04) number of electron 320.0000002 magnetization augmentation part 24.2879504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 2.3662 1.5940 1.1922 0.7627 0.7627 0.4903 0.4903 0.1959 0.0501 free energy = -0.496714572079E+03 energy without entropy= -0.496659723332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4862568E-03 (-0.7601266E-05) number of electron 320.0000002 magnetization augmentation part 24.2563219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 2.2392 2.2392 1.0780 0.7945 0.7945 0.7767 0.4562 0.4562 0.1959 0.0501 free energy = -0.496715058335E+03 energy without entropy= -0.496654352202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5879343E-03 (-0.3492473E-05) number of electron 320.0000002 magnetization augmentation part 24.2738898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9377 2.2409 2.2409 1.2291 1.2291 0.8442 0.6779 0.6779 0.4644 0.4644 0.1959 0.0501 free energy = -0.496714470401E+03 energy without entropy= -0.496656732024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1238362E-04 (-0.1212333E-05) number of electron 320.0000002 magnetization augmentation part 24.2759842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 2.2145 2.2145 1.9309 1.3354 0.8882 0.8882 0.6791 0.6791 0.4618 0.4618 0.1959 0.0501 free energy = -0.496714458017E+03 energy without entropy= -0.496657133273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4089634E-05 (-0.2583094E-06) number of electron 320.0000002 magnetization augmentation part 24.2759842 magnetization free energy = -0.496714453928E+03 energy without entropy= -0.496657686940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2385 2 -41.2385 3 -44.4746 4 -44.4746 5 -99.2394 6 -96.3648 7 -99.2394 8 -96.3648 9 -79.0518 10 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-0.105458 3.58301 4.90912 15.18611 -0.016234 0.041638 -0.105458 6.77253 8.94514 21.10831 0.007122 0.117589 -0.143814 3.16729 3.99485 21.10831 0.007122 0.117589 -0.143814 3.21747 8.14904 18.37616 -0.132313 0.032102 0.036053 4.00602 1.81214 12.41518 -0.174735 -0.071855 0.175639 6.82271 3.19874 18.37616 -0.132313 0.032102 0.036053 0.40078 6.76243 12.41518 -0.174735 -0.071855 0.175639 0.69596 2.21789 18.72570 0.207839 -0.069409 0.055745 6.55770 7.78188 12.16474 0.395808 -0.313968 0.014363 4.30120 7.16819 18.72570 0.207839 -0.069409 0.055745 2.95246 2.83159 12.16474 0.395808 -0.313968 0.014363 3.17219 9.19088 19.47716 -0.020069 -0.050789 0.093779 4.04919 0.77436 11.38543 -0.055697 0.261948 0.255498 6.77742 4.24058 19.47716 -0.020069 -0.050789 0.093779 0.44395 5.72465 11.38543 -0.055697 0.261948 0.255498 3.52864 8.77355 17.09385 0.074837 0.179856 -0.255936 3.69815 1.15770 13.80244 0.142428 0.256298 -0.493181 7.13388 3.82326 17.09385 0.074837 0.179856 -0.255936 0.09291 6.10800 13.80244 0.142428 0.256298 -0.493181 1.91926 7.44393 18.34520 -0.094996 -0.127386 0.035509 5.35143 2.47738 12.56425 -0.317632 -0.119641 -0.122984 5.52449 2.49364 18.34520 -0.094996 -0.127386 0.035509 1.74619 7.42768 12.56425 -0.317632 -0.119641 -0.122984 1.50695 0.67644 16.40406 0.320814 -0.219618 -0.012642 5.54976 9.17189 14.19093 0.121737 -0.285953 0.043795 5.11219 5.62673 16.40406 0.320814 -0.219618 -0.012642 1.94452 4.22160 14.19093 0.121737 -0.285953 0.043795 2.44420 4.96301 17.04216 -0.241711 -0.099264 -0.059549 4.93013 4.85752 13.68349 -0.115960 0.071786 0.120192 6.04943 0.01271 17.04216 -0.241711 -0.099264 -0.059549 1.32489 9.80781 13.68349 -0.115960 0.071786 0.120192 0.23933 7.84335 15.82203 0.116667 -0.017083 -0.024650 6.56427 1.94226 14.85809 0.365055 -0.124856 0.664487 3.84457 2.89306 15.82203 0.116667 -0.017083 -0.024650 2.95903 6.89255 14.85809 0.365055 -0.124856 0.664487 1.04699 0.34795 20.49475 0.227296 0.099283 -0.117678 1.05951 7.68140 22.05629 0.163549 0.051380 0.247198 4.65223 5.29825 20.49475 0.227296 0.099283 -0.117678 4.66474 2.73110 22.05629 0.163549 0.051380 0.247198 1.63746 5.20105 20.62863 0.117038 0.063188 0.200417 1.85022 2.55006 22.06234 -0.026447 0.107380 0.051137 5.24269 0.25076 20.62863 0.117038 0.063188 0.200417 5.45545 7.50036 22.06234 -0.026447 0.107380 0.051137 3.18356 5.15705 23.01201 0.027157 0.002462 -0.100097 3.19334 2.76723 19.52641 -0.202896 0.067788 0.376487 6.78880 0.20676 23.01201 0.027157 0.002462 -0.100097 6.79857 7.71753 19.52641 -0.202896 0.067788 0.376487 1.36950 1.23515 17.18997 -0.019625 0.010062 0.023969 5.78442 8.63352 13.37572 0.025989 0.043392 0.086468 4.97473 6.18545 17.18997 -0.019625 0.010062 0.023969 2.17918 3.68322 13.37572 0.025989 0.043392 0.086468 2.33711 0.15533 16.52790 -0.287662 0.230022 -0.024987 4.84818 9.82612 13.93345 -0.189266 0.195394 0.010261 5.94235 5.10563 16.52790 -0.287662 0.230022 -0.024987 1.24294 4.87583 13.93345 -0.189266 0.195394 0.010261 1.60257 4.49354 16.82122 0.167927 0.103949 0.134702 5.77612 5.38007 13.66085 0.064972 0.092070 0.154324 5.20780 9.44384 16.82122 0.167927 0.103949 0.134702 2.17089 0.42978 13.66085 0.064972 0.092070 0.154324 2.16764 5.83257 17.40195 -0.007375 -0.043511 -0.037116 5.05430 4.10461 13.05516 -0.026060 -0.101445 -0.009828 5.77288 0.88228 17.40195 -0.007375 -0.043511 -0.037116 1.44906 9.05491 13.05516 -0.026060 -0.101445 -0.009828 1.05384 7.66473 16.32597 0.010122 0.042235 -0.206468 6.23770 2.15353 13.94605 -0.322760 0.083196 -0.469629 4.65908 2.71443 16.32597 0.010122 0.042235 -0.206468 2.63247 7.10382 13.94605 -0.322760 0.083196 -0.469629 0.25221 7.18971 15.04454 -0.146472 -0.018513 0.093358 7.05719 2.72006 15.18037 0.092976 -0.157045 -0.194497 3.85745 2.23942 15.04454 -0.146472 -0.018513 0.093358 3.45195 7.67036 15.18037 0.092976 -0.157045 -0.194497 0.74956 1.00496 19.77469 -0.045980 -0.073596 0.101440 0.63058 7.12259 22.74589 0.091664 0.157670 -0.168446 4.35480 5.95525 19.77469 -0.045980 -0.073596 0.101440 4.23582 2.17229 22.74589 0.091664 0.157670 -0.168446 1.88812 9.82134 20.07585 -0.260074 0.048146 0.117125 1.90554 8.01062 22.44365 -0.259273 -0.092665 -0.125963 5.49335 4.87104 20.07585 -0.260074 0.048146 0.117125 5.51077 3.06033 22.44365 -0.259273 -0.092665 -0.125963 0.88578 4.90947 20.02329 -0.174621 -0.168982 0.010713 1.02303 2.92012 22.43695 0.164950 -0.104394 -0.124165 4.49102 -0.04083 20.02329 -0.174621 -0.168982 0.010713 4.62826 7.87041 22.43695 0.164950 -0.104394 -0.124165 1.53274 6.15872 20.77562 0.070592 0.030763 -0.065477 1.57468 1.77087 21.49524 0.003194 -0.088864 -0.039170 5.13797 1.20843 20.77562 0.070592 0.030763 -0.065477 5.17992 6.72116 21.49524 0.003194 -0.088864 -0.039170 2.39577 5.16486 23.59008 -0.039570 -0.044814 0.065680 2.37081 2.67248 18.98826 -0.171048 0.003173 -0.048629 6.00100 0.21456 23.59008 -0.039570 -0.044814 0.065680 5.97605 7.62278 18.98826 -0.171048 0.003173 -0.048629 0.35573 0.21241 23.60483 0.003384 -0.008425 0.010056 0.37088 7.70431 18.92728 0.365361 0.009306 -0.228032 3.96096 5.16271 23.60483 0.003384 -0.008425 0.010056 3.97611 2.75402 18.92728 0.365361 0.009306 -0.228032 ----------------------------------------------------------------------------------- total drift: 0.060129 -0.008650 0.006159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6919979411 eV energy without entropy= -501.6352309537 energy(sigma->0) = -501.66361445 d Force = 0.2427832E-01[-0.168E-02, 0.502E-01] d Energy = 0.2380934E-01 0.469E-03 d Force = 0.4236517E+02[ 0.427E+02, 0.420E+02] d Ewald = 0.4236334E+02 0.182E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2309859E-01 (-0.1620117E+00) number of electron 320.0000004 magnetization augmentation part 24.2957087 magnetization free energy = -0.496737556612E+03 energy without entropy= -0.496684155365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8128455E-01 (-0.4613085E-02) number of electron 320.0000004 magnetization augmentation part 24.1028376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0922 0.0922 free energy = -0.496818841165E+03 energy without entropy= -0.496764172872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7927041E-01 (-0.1172429E-01) number of electron 320.0000004 magnetization augmentation part 24.2903545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4495 0.8165 0.0825 free energy = -0.496739570759E+03 energy without entropy= -0.496685275238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4786943E-03 (-0.3658381E-03) number of electron 320.0000004 magnetization augmentation part 24.2701311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 0.0817 1.1283 0.6252 free energy = -0.496740049453E+03 energy without entropy= -0.496681477499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.5104542E-03 (-0.4376637E-03) number of electron 320.0000004 magnetization augmentation part 24.2850317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5180 1.2148 0.6682 0.0815 0.1073 free energy = -0.496740559907E+03 energy without entropy= -0.496685608824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.3806158E-03 (-0.1264136E-02) number of electron 320.0000004 magnetization augmentation part 24.2869070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 1.9540 0.9556 0.4837 0.0816 0.0653 free energy = -0.496740179291E+03 energy without entropy= -0.496685315570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3029641E-03 (-0.1190597E-03) number of electron 320.0000004 magnetization augmentation part 24.2830382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7903 2.3570 0.8805 0.8805 0.4768 0.0816 0.0653 free energy = -0.496739876327E+03 energy without entropy= -0.496683989443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9322757E-06 (-0.5407895E-05) number of electron 320.0000004 magnetization augmentation part 24.2830382 magnetization free energy = -0.496739877260E+03 energy without entropy= -0.496682639779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the 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0.670E+01 -.662E-01 -.469E+01 -.187E-02 -.110E-02 0.111E-02 0.376E+02 0.491E+01 -.244E+02 -.443E+02 -.569E+01 0.202E+02 0.657E+01 0.776E+00 0.420E+01 -.452E-03 -.103E-03 -.211E-01 -.680E+02 -.345E+01 -.230E+03 0.747E+02 0.354E+01 0.234E+03 -.664E+01 -.873E-01 -.481E+01 0.302E-02 0.118E-04 0.115E-02 -.358E+02 0.106E+01 -.223E+02 0.424E+02 -.120E+01 0.174E+02 -.628E+01 0.136E+00 0.470E+01 -.221E-04 0.825E-04 -.214E-01 -.680E+02 -.345E+01 -.230E+03 0.747E+02 0.354E+01 0.234E+03 -.664E+01 -.873E-01 -.481E+01 0.302E-02 0.913E-05 0.115E-02 -.358E+02 0.106E+01 -.223E+02 0.424E+02 -.120E+01 0.174E+02 -.628E+01 0.136E+00 0.470E+01 -.198E-04 0.721E-04 -.214E-01 ----------------------------------------------------------------------------------------------- -.156E+02 -.704E+02 -.475E+02 0.995E-13 -.245E-12 0.127E-11 0.156E+02 0.705E+02 0.530E+02 0.132E-01 -.272E-01 -.545E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02353 -0.04206 15.18550 -0.010917 0.041999 -0.102166 3.58171 4.90824 15.18550 -0.010917 0.041999 -0.102166 6.77205 8.94599 21.10701 0.014494 0.119680 -0.138953 3.16682 3.99570 21.10701 0.014494 0.119680 -0.138953 3.21732 8.14948 18.37864 -0.114739 0.008991 -0.012436 4.00603 1.81319 12.41661 -0.117302 -0.080346 0.165722 6.82255 3.19918 18.37864 -0.114739 0.008991 -0.012436 0.40079 6.76349 12.41661 -0.117302 -0.080346 0.165722 0.69842 2.21877 18.72650 0.169570 -0.037265 0.056015 6.55953 7.78291 12.16680 0.354818 -0.278188 -0.000308 4.30366 7.16907 18.72650 0.169570 -0.037265 0.056015 2.95430 2.83262 12.16680 0.354818 -0.278188 -0.000308 3.17089 9.19134 19.47967 -0.010788 -0.066378 0.098505 4.04909 0.77444 11.38796 -0.050130 0.248854 0.225075 6.77612 4.24104 19.47967 -0.010788 -0.066378 0.098505 0.44385 5.72473 11.38796 -0.050130 0.248854 0.225075 3.52782 8.77441 17.09602 0.069822 0.173103 -0.224518 3.69942 1.15939 13.80327 0.135795 0.234235 -0.459130 7.13305 3.82411 17.09602 0.069822 0.173103 -0.224518 0.09419 6.10969 13.80327 0.135795 0.234235 -0.459130 1.92006 7.44196 18.34774 -0.077766 -0.113380 0.049038 5.35302 2.47813 12.56402 -0.326409 -0.130276 -0.116157 5.52529 2.49166 18.34774 -0.077766 -0.113380 0.049038 1.74778 7.42843 12.56402 -0.326409 -0.130276 -0.116157 1.50614 0.67547 16.40451 0.263522 -0.191260 -0.034134 5.54877 9.17124 14.19124 0.080976 -0.250895 0.055165 5.11138 5.62577 16.40451 0.263522 -0.191260 -0.034134 1.94354 4.22094 14.19124 0.080976 -0.250895 0.055165 2.44477 4.96370 17.04003 -0.201137 -0.119350 -0.052504 4.93068 4.85852 13.68352 -0.110067 0.059725 0.117133 6.05000 0.01340 17.04003 -0.201137 -0.119350 -0.052504 1.32545 9.80882 13.68352 -0.110067 0.059725 0.117133 0.23716 7.84152 15.82192 0.107744 -0.005280 -0.024349 6.56069 1.94162 14.86019 0.343356 -0.105483 0.574684 3.84240 2.89123 15.82192 0.107744 -0.005280 -0.024349 2.95546 6.89191 14.86019 0.343356 -0.105483 0.574684 1.04654 0.35001 20.49430 0.211417 0.086839 -0.093010 1.05936 7.68448 22.05758 0.136483 0.065731 0.180512 4.65177 5.30030 20.49430 0.211417 0.086839 -0.093010 4.66459 2.73419 22.05758 0.136483 0.065731 0.180512 1.63531 5.20050 20.63115 0.116992 0.053907 0.196823 1.85271 2.54915 22.06060 -0.014520 0.097375 0.037759 5.24054 0.25021 20.63115 0.116992 0.053907 0.196823 5.45795 7.49945 22.06060 -0.014520 0.097375 0.037759 3.18352 5.15777 23.01131 0.013465 0.007486 -0.077216 3.19319 2.76778 19.52647 -0.183214 0.065107 0.339647 6.78876 0.20747 23.01131 0.013465 0.007486 -0.077216 6.79843 7.71807 19.52647 -0.183214 0.065107 0.339647 1.36908 1.23494 17.18953 -0.021735 0.019345 0.035502 5.78364 8.63286 13.37693 0.026203 0.036595 0.064829 4.97431 6.18524 17.18953 -0.021735 0.019345 0.035502 2.17840 3.68257 13.37693 0.026203 0.036595 0.064829 2.33662 0.15761 16.52665 -0.231527 0.193138 -0.015191 4.84671 9.82696 13.93401 -0.155313 0.162945 0.017959 5.94185 5.10791 16.52665 -0.231527 0.193138 -0.015191 1.24147 4.87666 13.93401 -0.155313 0.162945 0.017959 1.60437 4.49223 16.82330 0.131830 0.084222 0.120613 5.77796 5.37972 13.66417 0.052023 0.081003 0.143928 5.20961 9.44253 16.82330 0.131830 0.084222 0.120613 2.17273 0.42943 13.66417 0.052023 0.081003 0.143928 2.16760 5.83168 17.40070 -0.015351 -0.007021 -0.025538 5.05475 4.10424 13.05580 -0.020777 -0.079183 0.001471 5.77283 0.88139 17.40070 -0.015351 -0.007021 -0.025538 1.44952 9.05453 13.05580 -0.020777 -0.079183 0.001471 1.05651 7.66640 16.31883 0.018745 0.035652 -0.201956 6.23386 2.15032 13.94484 -0.297029 0.067307 -0.392890 4.66175 2.71610 16.31883 0.018745 0.035652 -0.201956 2.62863 7.10062 13.94484 -0.297029 0.067307 -0.392890 0.24878 7.18912 15.04301 -0.144153 -0.019735 0.096247 7.06256 2.71702 15.17351 0.099969 -0.145011 -0.185354 3.85401 2.23882 15.04301 -0.144153 -0.019735 0.096247 3.45732 7.66731 15.17351 0.099969 -0.145011 -0.185354 0.74962 1.00670 19.77432 -0.046431 -0.060610 0.085735 0.62865 7.12624 22.74468 0.078864 0.125779 -0.126040 4.35486 5.95699 19.77432 -0.046431 -0.060610 0.085735 4.23388 2.17594 22.74468 0.078864 0.125779 -0.126040 1.88696 9.82211 20.07689 -0.249758 0.047005 0.107622 1.90604 8.01063 22.44295 -0.219071 -0.078769 -0.097511 5.49219 4.87182 20.07689 -0.249758 0.047005 0.107622 5.51127 3.06033 22.44295 -0.219071 -0.078769 -0.097511 0.88327 4.90612 20.02687 -0.171804 -0.156482 0.013691 1.02586 2.91905 22.43449 0.138148 -0.093772 -0.109205 4.48850 -0.04417 20.02687 -0.171804 -0.156482 0.013691 4.63109 7.86935 22.43449 0.138148 -0.093772 -0.109205 1.53347 6.15947 20.77128 0.066772 0.027150 -0.068900 1.57730 1.76932 21.49375 0.003637 -0.083383 -0.036675 5.13871 1.20917 20.77128 0.066772 0.027150 -0.068900 5.18254 6.71961 21.49375 0.003637 -0.083383 -0.036675 2.39662 5.16240 23.59115 -0.041545 -0.043830 0.052819 2.37002 2.67219 18.98834 -0.154158 0.004811 -0.039176 6.00186 0.21211 23.59115 -0.041545 -0.043830 0.052819 5.97526 7.62249 18.98834 -0.154158 0.004811 -0.039176 0.35516 0.21211 23.60483 0.015718 -0.009907 0.006061 0.37164 7.70446 18.92710 0.335280 0.007818 -0.209238 3.96039 5.16241 23.60483 0.015718 -0.009907 0.006061 3.97688 2.75417 18.92710 0.335280 0.007818 -0.209238 ----------------------------------------------------------------------------------- total drift: 0.069665 0.018688 -0.002327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.7198678246 eV energy without entropy= -501.6626303437 energy(sigma->0) = -501.69124908 d Force = 0.2779918E-01[ 0.263E-01, 0.293E-01] d Energy = 0.2786988E-01-0.707E-04 d Force =-0.1320034E+02[-0.132E+02,-0.132E+02] d Ewald =-0.1320036E+02 0.192E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027870 1 .order -0.027799 -0.029277 -0.026321 (g-gl).g = 0.326E+00 g.g = 0.385E+00 gl.gl = 0.164E+00 g(Force) = 0.385E+00 g(Stress)= 0.000E+00 ortho = 0.292E-02 gamma = 1.99013 trial = 0.07482 opt step = 0.29930 (harmonic = 0.74115) maximal distance =0.02146470 next E = -501.791642 (d E = -0.09964) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3865213E-01 (-0.1458547E+01) number of electron 320.0000009 magnetization augmentation part 24.3257750 magnetization free energy = -0.496778528458E+03 energy without entropy= -0.496732982501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3251566E+00 (-0.3902365E-01) number of electron 320.0000009 magnetization augmentation part 24.0093540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1576 0.1576 free energy = -0.497103685012E+03 energy without entropy= -0.497033084722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3042731E+00 (-0.2314812E-01) number of electron 320.0000009 magnetization augmentation part 24.2962444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5041 0.8653 0.1429 free energy = -0.496799411954E+03 energy without entropy= -0.496746187082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2516495E-02 (-0.2295410E-02) number of electron 320.0000009 magnetization augmentation part 24.2462226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6638 0.1387 1.1337 0.7191 free energy = -0.496801928449E+03 energy without entropy= -0.496739694237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5988819E-02 (-0.1936358E-02) number of electron 320.0000009 magnetization augmentation part 24.3399973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6227 1.3207 0.8042 0.1359 0.2298 free energy = -0.496807917267E+03 energy without entropy= -0.496769928179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.9079409E-03 (-0.9665891E-02) number of electron 320.0000009 magnetization augmentation part 24.3173480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 2.0506 0.9275 0.4664 0.1375 0.0903 free energy = -0.496808825208E+03 energy without entropy= -0.496766273781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.7364847E-02 (-0.1679517E-02) number of electron 320.0000009 magnetization augmentation part 24.2437207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 2.2491 0.9556 0.6986 0.4706 0.1372 0.0891 free energy = -0.496801460361E+03 energy without entropy= -0.496739381401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4260983E-03 (-0.1431230E-03) number of electron 320.0000009 magnetization augmentation part 24.3188268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7660 2.4158 0.8978 0.8978 0.5450 0.3793 0.1371 0.0891 free energy = -0.496801886460E+03 energy without entropy= -0.496755597771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2051234E-02 (-0.1978834E-04) number of electron 320.0000009 magnetization augmentation part 24.2841587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 2.4150 1.1930 1.1930 0.8197 0.5453 0.3819 0.1371 0.0891 free energy = -0.496799835226E+03 energy without entropy= -0.496744443754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4512109E-05 (-0.8039897E-05) number of electron 320.0000009 magnetization augmentation part 24.2841587 magnetization free energy = -0.496799839738E+03 energy without entropy= -0.496744119575E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2277 2 -41.2277 3 -44.4651 4 -44.4651 5 -99.2399 6 -96.3581 7 -99.2399 8 -96.3571 9 -79.0475 10 -76.1712 11 -79.0475 12 -76.1713 13 -79.1459 14 -75.9738 15 -79.1459 16 -75.9730 17 -78.5714 18 -76.3430 19 -78.5714 20 -76.3428 21 -78.8198 22 -76.3448 23 -78.8198 24 -76.3432 25 -78.1327 26 -76.7969 27 -78.1327 28 -76.7969 29 -78.0902 30 -76.6118 31 -78.0902 32 -76.6116 33 -77.3566 34 -77.3746 35 -77.3565 36 -77.3748 37 -79.9794 38 -81.7845 39 -79.9794 40 -81.7845 41 -80.0173 42 -80.9609 43 -80.0173 44 -80.9609 45 -81.6822 46 -79.5627 47 -81.6822 48 -79.5627 49 -42.0995 50 -39.9034 51 -42.0995 52 -39.9032 53 -41.7896 54 -40.0416 55 -41.7896 56 -40.0415 57 -41.6951 58 -39.8800 59 -41.6951 60 -39.8800 61 -41.9483 62 -39.9722 63 -41.9483 64 -39.9722 65 -41.4545 66 -40.2845 67 -41.4545 68 -40.2845 69 -40.1295 70 -41.3151 71 -40.1295 72 -41.3152 73 -42.8846 74 -45.3745 75 -42.8846 76 -45.3745 77 -42.7044 78 -45.4034 79 -42.7044 80 -45.4034 81 -42.7981 82 -44.8851 83 -42.7981 84 -44.8851 85 -43.9133 86 -43.8931 87 -43.9133 88 -43.8932 89 -45.3965 90 -42.8941 91 -45.3965 92 -42.8941 93 -45.3919 94 -42.7715 95 -45.3920 96 -42.7715 E-fermi : -2.2877 XC(G=0): -4.4108 alpha+bet : -3.1374 Fermi energy: -2.2876964454 k-point 1 : 0.0000 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0.713E-02 -.679E+02 -.332E+01 -.230E+03 0.745E+02 0.338E+01 0.235E+03 -.663E+01 -.642E-01 -.483E+01 -.489E-03 -.553E-04 0.228E-03 -.355E+02 0.102E+01 -.224E+02 0.419E+02 -.117E+01 0.175E+02 -.621E+01 0.143E+00 0.465E+01 -.491E-04 0.884E-04 0.717E-02 -.679E+02 -.332E+01 -.230E+03 0.745E+02 0.338E+01 0.235E+03 -.663E+01 -.642E-01 -.483E+01 -.486E-03 -.422E-04 0.228E-03 -.355E+02 0.102E+01 -.224E+02 0.419E+02 -.117E+01 0.175E+02 -.621E+01 0.143E+00 0.465E+01 -.655E-04 0.147E-03 0.742E-02 ----------------------------------------------------------------------------------------------- -.218E+02 -.682E+02 -.553E+02 -.810E-12 -.378E-12 -.302E-11 0.220E+02 0.681E+02 0.535E+02 -.536E-01 0.620E-01 0.178E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02745 -0.04471 15.18366 0.009299 0.047131 -0.089969 3.57778 4.90559 15.18366 0.009299 0.047131 -0.089969 6.77062 8.94853 21.10308 0.039834 0.124552 -0.126543 3.16539 3.99824 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20.08001 -0.218113 0.044304 0.077682 5.51279 3.06033 22.44087 -0.120642 -0.048098 -0.030397 0.87571 4.89609 20.03762 -0.162034 -0.116549 0.022530 1.03436 2.91587 22.42712 0.075330 -0.070121 -0.077176 4.48094 -0.05420 20.03762 -0.162034 -0.116549 0.022530 4.63959 7.86616 22.42712 0.075330 -0.070121 -0.077176 1.53567 6.16171 20.75826 0.056034 0.001546 -0.083236 1.58516 1.76467 21.48928 0.003923 -0.067125 -0.032714 5.14091 1.21141 20.75826 0.056034 0.001546 -0.083236 5.19040 6.71496 21.48928 0.003923 -0.067125 -0.032714 2.39919 5.15504 23.59436 -0.023231 -0.042256 -0.000210 2.36766 2.67132 18.98857 -0.104663 0.010882 -0.011695 6.00442 0.20475 23.59436 -0.023231 -0.042256 -0.000210 5.97289 7.62162 18.98857 -0.104663 0.010882 -0.011695 0.35345 0.21122 23.60484 0.037600 -0.012421 -0.016222 0.37393 7.70492 18.92656 0.246675 0.004264 -0.154172 3.95869 5.16152 23.60484 0.037600 -0.012421 -0.016222 3.97917 2.75462 18.92656 0.246675 0.004264 -0.154172 ----------------------------------------------------------------------------------- total drift: 0.100656 0.015466 0.001724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.7872081565 eV energy without entropy= -501.7314879935 energy(sigma->0) = -501.75934807 d Force = 0.6690632E-01[ 0.548E-01, 0.790E-01] d Energy = 0.6734033E-01-0.434E-03 d Force =-0.3917710E+02[-0.389E+02,-0.395E+02] d Ewald =-0.3917731E+02 0.201E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4588943E-01 (-0.5837872E+01) number of electron 320.0000016 magnetization augmentation part 24.3481173 magnetization free energy = -0.496753945799E+03 energy without entropy= -0.496717740728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7672243E+00 (-0.1431317E+00) number of electron 320.0000017 magnetization augmentation part 23.8184179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1543 0.1543 free energy = -0.497521170088E+03 energy without entropy= -0.497476670950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6621534E+00 (-0.7131092E-01) number of electron 320.0000016 magnetization augmentation part 24.3688101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4899 0.8604 0.1193 free energy = -0.496859016661E+03 energy without entropy= -0.496831777199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4224540E-02 (-0.6281399E-02) number of electron 320.0000016 magnetization augmentation part 24.2018643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5190 0.8940 0.1150 0.5480 free energy = -0.496854792122E+03 energy without entropy= -0.496790950952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.4581625E-01 (-0.3435476E-01) number of electron 320.0000016 magnetization augmentation part 24.2151669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5642 1.1680 0.8594 0.1147 0.1147 free energy = -0.496900608370E+03 energy without entropy= -0.496854948921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.2850366E-01 (-0.6433154E-02) number of electron 320.0000016 magnetization augmentation part 24.3702763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7435 2.0480 0.9689 0.4697 0.1153 0.1153 free energy = -0.496872104711E+03 energy without entropy= -0.496849956533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1781281E-01 (-0.1311804E-02) number of electron 320.0000016 magnetization augmentation part 24.3482717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 2.3997 0.7936 0.7936 0.5877 0.1151 0.1151 free energy = -0.496854291899E+03 energy without entropy= -0.496823195757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1006923E-01 (-0.2646910E-03) number of electron 320.0000016 magnetization augmentation part 24.2632523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7956 2.3971 0.8157 0.8157 0.7285 0.5817 0.1151 0.1151 free energy = -0.496844222670E+03 energy without entropy= -0.496786467656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1553495E-03 (-0.2107840E-03) number of electron 320.0000016 magnetization augmentation part 24.2926865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 2.4041 0.9520 0.9520 0.7359 0.7359 0.5857 0.1151 0.1151 free energy = -0.496844067321E+03 energy without entropy= -0.496792400063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8547193E-04 (-0.1098935E-03) number of electron 320.0000016 magnetization augmentation part 24.2737971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 2.4181 1.3278 1.3278 0.9259 0.9259 0.5462 0.5462 0.1151 0.1151 free energy = -0.496843981849E+03 energy without entropy= -0.496787940585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1440990E-03 (-0.2403971E-03) number of electron 320.0000016 magnetization augmentation part 24.2697371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 2.4352 1.4378 1.4378 1.0240 1.0240 0.5835 0.5835 0.5256 0.1151 0.1151 free energy = -0.496844125948E+03 energy without entropy= -0.496787222550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2475945E-03 (-0.1008651E-03) number of electron 320.0000016 magnetization augmentation part 24.2860743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 2.5759 1.8935 1.0659 1.0659 0.9716 0.9716 0.1151 0.1151 0.5637 0.5637 0.5213 free energy = -0.496843878353E+03 energy without entropy= -0.496790479377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2192550E-04 (-0.1041465E-04) number of electron 320.0000016 magnetization augmentation part 24.2800480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 2.5838 1.8181 1.1669 1.1669 0.9247 0.8191 0.8191 0.1151 0.1151 0.5450 0.5450 0.5173 free energy = -0.496843856428E+03 energy without entropy= -0.496789047031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3517933E-05 (-0.1435903E-05) number of electron 320.0000016 magnetization augmentation part 24.2800480 magnetization free energy = -0.496843852910E+03 energy without entropy= -0.496789518011E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2097 2 -41.2098 3 -44.4482 4 -44.4482 5 -99.2395 6 -96.3508 7 -99.2394 8 -96.3510 9 -79.0388 10 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-0.069241 3.56994 4.90028 15.17999 0.046786 0.059323 -0.069241 6.76776 8.95362 21.09523 0.090838 0.135126 -0.102741 3.16253 4.00332 21.09523 0.090838 0.135126 -0.102741 3.21594 8.15342 18.40098 0.040734 -0.200031 -0.448567 4.00612 1.82271 12.42955 0.412298 -0.218220 -0.154829 6.82117 3.20313 18.40098 0.040734 -0.200031 -0.448567 0.40088 6.77300 12.42955 0.412298 -0.218220 -0.154829 0.72058 2.22668 18.73370 -0.155640 0.213228 0.079125 6.57606 7.79221 12.18532 0.053068 0.002257 -0.075758 4.32581 7.17697 18.73370 -0.155640 0.213228 0.079125 2.97082 2.84192 12.18532 0.053068 0.002257 -0.075758 3.15921 9.19548 19.50229 0.047588 -0.198830 0.130362 4.04823 0.77513 11.41071 -0.053143 0.271949 0.206244 6.76445 4.24519 19.50229 0.047588 -0.198830 0.130362 0.44299 5.72543 11.41071 -0.053143 0.271949 0.206244 3.52038 8.78208 17.11550 0.033894 0.104082 0.028499 3.71089 1.17461 13.81080 0.073608 0.056857 -0.152701 7.12561 3.83179 17.11550 0.033894 0.104082 0.028499 0.10566 6.12491 13.81080 0.073608 0.056857 -0.152701 1.92726 7.42415 18.37063 0.097115 -0.007390 0.156057 5.36731 2.48488 12.56197 -0.509535 -0.245664 0.000452 5.53249 2.47385 18.37063 0.097115 -0.007390 0.156057 1.76208 7.43518 12.56197 -0.509535 -0.245664 0.000452 1.49884 0.66677 16.40861 -0.262031 0.054218 -0.244667 5.53995 9.16537 14.19403 -0.304783 0.100428 0.162848 5.10408 5.61707 16.40861 -0.262031 0.054218 -0.244667 1.93472 4.21507 14.19403 -0.304783 0.100428 0.162848 2.44989 4.96990 17.02079 0.110611 -0.288381 -0.011753 4.93564 4.86759 13.68379 -0.035449 -0.012361 0.094303 6.05513 0.01960 17.02079 0.110611 -0.288381 -0.011753 1.33040 9.81789 13.68379 -0.035449 -0.012361 0.094303 0.21763 7.82507 15.82088 0.214562 0.081615 0.027827 6.52853 1.93582 14.87908 0.302368 0.220270 -0.121170 3.82286 2.87477 15.82088 0.214562 0.081615 0.027827 2.92330 6.88611 14.87908 0.302368 0.220270 -0.121170 1.04243 0.36853 20.49026 0.094757 -0.044225 0.176262 1.05801 7.71224 22.06918 -0.044361 0.222990 -0.392897 4.64766 5.31883 20.49026 0.094757 -0.044225 0.176262 4.66325 2.76195 22.06918 -0.044361 0.222990 -0.392897 1.61593 5.19558 20.65383 0.084497 0.098497 0.191171 1.87515 2.54096 22.04495 0.127698 -0.037438 -0.040374 5.22116 0.24529 20.65383 0.084497 0.098497 0.191171 5.48039 7.49125 22.04495 0.127698 -0.037438 -0.040374 3.18316 5.16424 23.00506 -0.122088 0.027766 0.162890 3.19188 2.77268 19.52703 -0.009861 0.051030 0.055310 6.78840 0.21395 23.00506 -0.122088 0.027766 0.162890 6.79711 7.72297 19.52703 -0.009861 0.051030 0.055310 1.36530 1.23305 17.18562 -0.040971 0.107400 0.136152 5.77661 8.62695 13.38785 0.042918 -0.027125 -0.143559 4.97054 6.18335 17.18562 -0.040971 0.107400 0.136152 2.17138 3.67666 13.38785 0.042918 -0.027125 -0.143559 2.33215 0.17812 16.51540 0.298190 -0.130338 0.063933 4.83348 9.83445 13.93899 0.136158 -0.117236 0.081781 5.93738 5.12842 16.51540 0.298190 -0.130338 0.063933 1.22825 4.88415 13.93899 0.136158 -0.117236 0.081781 1.62064 4.48044 16.84205 -0.162967 -0.088448 0.015430 5.79452 5.37658 13.69404 -0.093169 -0.031547 0.048485 5.22588 9.43073 16.84205 -0.162967 -0.088448 0.015430 2.18929 0.42628 13.69404 -0.093169 -0.031547 0.048485 2.16719 5.82367 17.38943 -0.089193 0.330998 0.084786 5.05889 4.10088 13.06154 0.031506 0.100552 0.103661 5.77242 0.87338 17.38943 -0.089193 0.330998 0.084786 1.45365 9.05117 13.06154 0.031506 0.100552 0.103661 1.08050 7.68145 16.25462 -0.054209 0.007250 -0.238035 6.19930 2.12148 13.93389 -0.104860 -0.027258 0.221212 4.68574 2.73115 16.25462 -0.054209 0.007250 -0.238035 2.59407 7.07177 13.93389 -0.104860 -0.027258 0.221212 0.21789 7.18376 15.02928 -0.122149 -0.019581 0.135664 7.11085 2.68960 15.11179 -0.032824 -0.297337 -0.185146 3.82313 2.23346 15.02928 -0.122149 -0.019581 0.135664 3.50562 7.63989 15.11179 -0.032824 -0.297337 -0.185146 0.75015 1.02240 19.77090 -0.048658 0.060184 -0.059213 0.61124 7.15910 22.73381 -0.043780 -0.139120 0.221863 4.35538 5.97269 19.77090 -0.048658 0.060184 -0.059213 4.21647 2.20881 22.73381 -0.043780 -0.139120 0.221863 1.87652 9.82910 20.08624 -0.154193 0.037501 0.019070 1.91057 8.01064 22.43670 0.092740 0.010290 0.109616 5.48176 4.87881 20.08624 -0.154193 0.037501 0.019070 5.51581 3.06034 22.43670 0.092740 0.010290 0.109616 0.86060 4.87604 20.05911 -0.134991 -0.028781 0.042403 1.05136 2.90950 22.41237 -0.064438 -0.015393 -0.003987 4.46583 -0.07426 20.05911 -0.134991 -0.028781 0.042403 4.65660 7.85979 22.41237 -0.064438 -0.015393 -0.003987 1.54008 6.16619 20.73224 0.037599 -0.120917 -0.117297 1.60088 1.75537 21.48034 0.005390 -0.032305 -0.022717 5.14531 1.21589 20.73224 0.037599 -0.120917 -0.117297 5.20611 6.70567 21.48034 0.005390 -0.032305 -0.022717 2.40432 5.14031 23.60077 0.010292 -0.033004 -0.108925 2.36293 2.66958 18.98904 -0.007410 0.025120 0.042436 6.00955 0.19002 23.60077 0.010292 -0.033004 -0.108925 5.96816 7.61987 18.98904 -0.007410 0.025120 0.042436 0.35004 0.20943 23.60484 0.090278 -0.015930 -0.057328 0.37852 7.70583 18.92547 0.075210 -0.002069 -0.046937 3.95528 5.15973 23.60484 0.090278 -0.015930 -0.057328 3.98375 2.75554 18.92547 0.075210 -0.002069 -0.046937 ----------------------------------------------------------------------------------- total drift: 0.090361 -0.026793 -0.035730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.8457971912 eV energy without entropy= -501.7914622922 energy(sigma->0) = -501.81862974 d Force = 0.5758934E-01[ 0.548E-02, 0.110E+00] d Energy = 0.5858903E-01-0.100E-02 d Force =-0.7645084E+02[-0.752E+02,-0.777E+02] d Ewald =-0.7644707E+02-0.377E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3598698E-01 (-0.8619154E+00) number of electron 320.0000015 magnetization augmentation part 24.3327918 magnetization free energy = -0.496879843409E+03 energy without entropy= -0.496840274883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4318319E+00 (-0.2926801E-01) number of electron 320.0000016 magnetization augmentation part 23.8802100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1293 0.1293 free energy = -0.497311675283E+03 energy without entropy= -0.497246480943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4236406E+00 (-0.3482956E-01) number of electron 320.0000015 magnetization augmentation part 24.3089699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6170 1.1212 0.1128 free energy = -0.496888034703E+03 energy without entropy= -0.496841736962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9720731E-02 (-0.3250387E-02) number of electron 320.0000015 magnetization augmentation part 24.2295423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4818 1.1635 0.1075 0.1743 free energy = -0.496897755434E+03 energy without entropy= -0.496838756727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.3562678E-02 (-0.2187851E-01) number of electron 320.0000015 magnetization augmentation part 24.2408827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6688 1.6390 0.8632 0.1110 0.0621 free energy = -0.496901318112E+03 energy without entropy= -0.496847467299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.5927158E-03 (-0.1161624E-02) number of electron 320.0000015 magnetization augmentation part 24.3528199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 2.2571 0.9528 0.5533 0.1102 0.0623 free energy = -0.496900725396E+03 energy without entropy= -0.496870510415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1046978E-01 (-0.2259190E-03) number of electron 320.0000015 magnetization augmentation part 24.2882595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 2.5272 0.8618 0.8618 0.6668 0.1102 0.0623 free energy = -0.496890255611E+03 energy without entropy= -0.496838024655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5471525E-04 (-0.4871798E-04) number of electron 320.0000015 magnetization augmentation part 24.2873576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8600 2.3904 0.9973 0.9973 0.8655 0.5972 0.1102 0.0623 free energy = -0.496890310327E+03 energy without entropy= -0.496837698437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3811845E-04 (-0.5852609E-05) number of electron 320.0000015 magnetization augmentation part 24.2834228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 2.3663 1.2745 1.2745 0.7938 0.7938 0.5980 0.1102 0.0623 free energy = -0.496890272208E+03 energy without entropy= -0.496836753345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3201931E-05 (-0.2974025E-05) number of electron 320.0000015 magnetization augmentation part 24.2834228 magnetization free energy = -0.496890275410E+03 energy without entropy= -0.496837011640E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2103 2 -41.2103 3 -44.4295 4 -44.4295 5 -99.2479 6 -96.3343 7 -99.2479 8 -96.3342 9 -79.0559 10 -76.1435 11 -79.0559 12 -76.1434 13 -79.1716 14 -75.9168 15 -79.1716 16 -75.9169 17 -78.5500 18 -76.3867 19 -78.5500 20 -76.3869 21 -78.8353 22 -76.3208 23 -78.8353 24 -76.3208 25 -78.1404 26 -76.8059 27 -78.1404 28 -76.8058 29 -78.0876 30 -76.6047 31 -78.0876 32 -76.6048 33 -77.2963 34 -77.3404 35 -77.2963 36 -77.3405 37 -79.9939 38 -81.7493 39 -79.9939 40 -81.7493 41 -80.0020 42 -80.9549 43 -80.0020 44 -80.9549 45 -81.6777 46 -79.5020 47 -81.6777 48 -79.5020 49 -42.0950 50 -39.9257 51 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0.449E+01 0.226E-03 0.110E-03 0.124E-01 ----------------------------------------------------------------------------------------------- -.357E+02 -.624E+02 -.570E+02 -.341E-12 -.704E-12 -.158E-11 0.358E+02 0.624E+02 0.535E+02 0.890E-02 0.539E-01 0.343E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03755 -0.05126 15.17801 0.038545 0.049707 -0.064080 3.56768 4.89903 15.17801 0.038545 0.049707 -0.064080 6.76768 8.95675 21.09146 0.094477 0.135461 -0.080901 3.16245 4.00646 21.09146 0.094477 0.135461 -0.080901 3.21603 8.15232 18.40163 0.037208 -0.090632 -0.212837 4.01030 1.82271 12.43098 0.209292 -0.062378 -0.073196 6.82127 3.20202 18.40163 0.037208 -0.090632 -0.212837 0.40507 6.77301 12.43098 0.209292 -0.062378 -0.073196 0.72415 2.23067 18.73617 -0.151619 0.171265 0.049764 6.58043 7.79439 12.18885 0.039805 0.017286 -0.072681 4.32938 7.18096 18.73617 -0.151619 0.171265 0.049764 2.97520 2.84410 12.18885 0.039805 0.017286 -0.072681 3.15698 9.19444 19.50886 0.066951 -0.277349 0.040100 4.04749 0.77805 11.41808 -0.052121 0.075951 -0.004193 6.76222 4.24414 19.50886 0.066951 -0.277349 0.040100 0.44226 5.72834 11.41808 -0.052121 0.075951 -0.004193 3.51899 8.78491 17.12031 0.033923 0.112472 -0.039299 3.71430 1.17872 13.81101 0.044568 -0.001537 -0.043840 7.12423 3.83462 17.12031 0.033923 0.112472 -0.039299 0.10907 6.12902 13.81101 0.044568 -0.001537 -0.043840 1.92991 7.41994 18.37752 0.082799 -0.026402 0.121721 5.36548 2.48397 12.56149 -0.295606 -0.153512 0.047333 5.53515 2.46964 18.37752 0.082799 -0.026402 0.121721 1.76025 7.43426 12.56149 -0.295606 -0.153512 0.047333 1.49450 0.66530 16.40709 -0.132904 0.062420 -0.119241 5.53483 9.16502 14.19633 -0.235111 -0.007914 0.112874 5.09974 5.61560 16.40709 -0.132904 0.062420 -0.119241 1.92959 4.21472 14.19633 -0.235111 -0.007914 0.112874 2.45220 4.96842 17.01621 0.034702 -0.082438 0.102149 4.93643 4.86957 13.68481 -0.020664 -0.026015 0.090319 6.05743 0.01813 17.01621 0.034702 -0.082438 0.102149 1.33120 9.81987 13.68481 -0.020664 -0.026015 0.090319 0.21526 7.82207 15.82093 0.146264 0.108194 -0.012523 6.52412 1.93670 14.88224 0.190691 0.114593 -0.254203 3.82049 2.87177 15.82093 0.146264 0.108194 -0.012523 2.91888 6.88699 14.88224 0.190691 0.114593 -0.254203 1.04243 0.37239 20.49110 -0.013916 0.028038 0.171509 1.05725 7.72094 22.06790 -0.095057 0.122402 -0.243059 4.64767 5.32268 20.49110 -0.013916 0.028038 0.171509 4.66249 2.77065 22.06790 -0.095057 0.122402 -0.243059 1.61228 5.19544 20.66103 0.009540 0.014373 0.120895 1.88166 2.53868 22.04091 0.073342 -0.032128 -0.022976 5.21752 0.24514 20.66103 0.009540 0.014373 0.120895 5.48689 7.48897 22.04091 0.073342 -0.032128 -0.022976 3.18185 5.16603 23.00525 -0.044759 0.028779 0.146220 3.19148 2.77433 19.52772 0.063536 0.043695 -0.057670 6.78708 0.21573 23.00525 -0.044759 0.028779 0.146220 6.79671 7.72463 19.52772 0.063536 0.043695 -0.057670 1.36401 1.23370 17.18608 -0.036979 0.044314 0.040966 5.77542 8.62530 13.38893 0.022052 0.017856 -0.088306 4.96925 6.18400 17.18608 -0.036979 0.044314 0.040966 2.17018 3.67501 13.38893 0.022052 0.017856 -0.088306 2.33412 0.18157 16.51344 0.174158 -0.068058 0.035976 4.83179 9.83500 13.94098 0.090364 -0.081771 0.058358 5.93936 5.13187 16.51344 0.174158 -0.068058 0.035976 1.22655 4.88471 13.94098 0.090364 -0.081771 0.058358 1.62277 4.47681 16.84656 -0.167100 -0.098757 -0.001417 5.79743 5.37553 13.70147 -0.104328 -0.037472 0.025168 5.22801 9.42710 16.84656 -0.167100 -0.098757 -0.001417 2.19219 0.42523 13.70147 -0.104328 -0.037472 0.025168 2.16619 5.82516 17.38768 -0.019829 0.143983 0.000992 5.06016 4.10111 13.06392 0.034746 0.122805 0.113804 5.77142 0.87486 17.38768 -0.019829 0.143983 0.000992 1.45493 9.05141 13.06392 0.034746 0.122805 0.113804 1.08553 7.68502 16.23731 0.031193 -0.015804 -0.192334 6.19022 2.11451 13.93358 -0.068784 -0.018449 0.301413 4.69076 2.73472 16.23731 0.031193 -0.015804 -0.192334 2.58498 7.06480 13.93358 -0.068784 -0.018449 0.301413 0.20948 7.18231 15.02747 -0.113372 -0.023992 0.126878 7.12173 2.68023 15.09558 0.049329 -0.175972 -0.149685 3.81472 2.23202 15.02747 -0.113372 -0.023992 0.126878 3.51650 7.63052 15.09558 0.049329 -0.175972 -0.149685 0.74978 1.02665 19.76951 -0.023205 0.030014 -0.019323 0.60675 7.16533 22.73352 0.038141 -0.040159 0.087189 4.35501 5.97695 19.76951 -0.023205 0.030014 -0.019323 4.21199 2.21503 22.73352 0.038141 -0.040159 0.087189 1.87254 9.83111 20.08861 -0.070499 -0.000868 -0.019433 1.91256 8.01074 22.43635 0.077072 0.007365 0.094332 5.47778 4.88081 20.08861 -0.070499 -0.000868 -0.019433 5.51780 3.06045 22.43635 0.077072 0.007365 0.094332 0.85397 4.86876 20.06703 -0.079066 0.007331 0.088648 1.05663 2.90712 22.40719 -0.036253 -0.026966 -0.013834 4.45920 -0.08154 20.06703 -0.079066 0.007331 0.088648 4.66187 7.85742 22.40719 -0.036253 -0.026966 -0.013834 1.54199 6.16653 20.72198 0.030483 -0.073665 -0.115444 1.60641 1.75181 21.47700 0.014296 -0.017247 -0.017265 5.14722 1.21623 20.72198 0.030483 -0.073665 -0.115444 5.21164 6.70211 21.47700 0.014296 -0.017247 -0.017265 2.40621 5.13485 23.60191 -0.052620 -0.032859 -0.071778 2.36120 2.66922 18.98963 0.038068 0.033815 0.065397 6.01144 0.18456 23.60191 -0.052620 -0.032859 -0.071778 5.96644 7.61952 18.98963 0.038068 0.033815 0.065397 0.34977 0.20865 23.60426 0.078015 -0.017049 -0.076139 0.38087 7.70613 18.92462 -0.029771 -0.002726 0.023652 3.95500 5.15895 23.60426 0.078015 -0.017049 -0.076139 3.98611 2.75583 18.92462 -0.029771 -0.002726 0.023652 ----------------------------------------------------------------------------------- total drift: 0.079789 0.041694 -0.005129 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.8968769561 eV energy without entropy= -501.8436131857 energy(sigma->0) = -501.87024507 d Force = 0.5127845E-01[ 0.394E-01, 0.632E-01] d Energy = 0.5107976E-01 0.199E-03 d Force =-0.3106869E+02[-0.309E+02,-0.312E+02] d Ewald =-0.3106923E+02 0.540E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.051080 1 .order -0.051278 -0.063155 -0.039402 (g-gl).g = 0.288E+00 g.g = 0.292E+00 gl.gl = 0.385E+00 g(Force) = 0.292E+00 g(Stress)= 0.000E+00 ortho = 0.122E-01 gamma = 0.74638 trial = 0.20951 opt step = 0.61738 (harmonic = 0.55706) maximal distance =0.03206976 next E = -501.933766 (d E = -0.08797) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1971065E-01 (-0.3267059E+01) number of electron 320.0000015 magnetization augmentation part 24.3560824 magnetization free energy = -0.496870561559E+03 energy without entropy= -0.496842438243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9061494E+00 (-0.9298985E-01) number of electron 320.0000016 magnetization augmentation part 23.7968701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1704 0.1704 free energy = -0.497776710943E+03 energy without entropy= -0.497732185579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8531550E+00 (-0.7334635E-01) number of electron 320.0000015 magnetization augmentation part 24.3521812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6299 1.1262 0.1336 free energy = -0.496923555962E+03 energy without entropy= -0.496896931351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5591718E-02 (-0.4857615E-02) number of electron 320.0000016 magnetization augmentation part 24.1717811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7968 0.1287 0.8142 1.4476 free energy = -0.496929147680E+03 energy without entropy= -0.496863999730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.3617061E-01 (-0.1878217E-01) number of electron 320.0000015 magnetization augmentation part 24.3318735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7585 1.7691 0.9081 0.1276 0.2292 free energy = -0.496965318291E+03 energy without entropy= -0.496933185351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1539428E-01 (-0.1550814E-02) number of electron 320.0000015 magnetization augmentation part 24.3650676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 2.2283 0.9030 0.5855 0.1282 0.2967 free energy = -0.496949924011E+03 energy without entropy= -0.496929171217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2407551E-01 (-0.1954539E-02) number of electron 320.0000015 magnetization augmentation part 24.3500560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 2.4651 0.9123 0.6494 0.6494 0.1282 0.3063 free energy = -0.496925848502E+03 energy without entropy= -0.496898729109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1023673E-01 (-0.2145110E-02) number of electron 320.0000016 magnetization augmentation part 24.2880575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8113 2.5277 0.8414 0.7192 0.7192 0.1282 0.3717 0.3717 free energy = -0.496915611775E+03 energy without entropy= -0.496866910685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6558360E-03 (-0.6931147E-02) number of electron 320.0000016 magnetization augmentation part 24.2923539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 2.3988 0.8636 0.8636 0.7673 0.7673 0.1282 0.2790 0.2790 free energy = -0.496916267611E+03 energy without entropy= -0.496868722128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1780953E-02 (-0.3752686E-02) number of electron 320.0000016 magnetization augmentation part 24.2959893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 2.3020 1.3551 1.3551 0.8410 0.7289 0.7289 0.1282 0.2630 0.2630 free energy = -0.496914486659E+03 energy without entropy= -0.496866517109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3815673E-03 (-0.5031641E-03) number of electron 320.0000016 magnetization augmentation part 24.2628842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 2.2511 1.4510 1.4510 0.9229 0.9229 0.5918 0.5918 0.1282 0.2623 0.2623 free energy = -0.496914105091E+03 energy without entropy= -0.496857493748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5215509E-03 (-0.1271980E-04) number of electron 320.0000016 magnetization augmentation part 24.2825909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 2.0091 2.0091 1.3183 1.0109 1.0109 0.8653 0.6342 0.6342 0.1282 0.2623 0.2623 free energy = -0.496913583540E+03 energy without entropy= -0.496861402814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1239788E-03 (-0.2189023E-04) number of electron 320.0000016 magnetization augmentation part 24.2781179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 2.4803 1.6403 1.6403 1.0874 0.8681 0.8681 0.9199 0.6301 0.6301 0.1282 0.2623 0.2623 free energy = -0.496913707519E+03 energy without entropy= -0.496860535930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1104945E-03 (-0.1115713E-03) number of electron 320.0000016 magnetization augmentation part 24.2831290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 2.4657 1.7786 1.7786 1.2048 0.9688 0.9688 0.7874 0.7874 0.6446 0.6446 0.1282 0.2624 0.2624 free energy = -0.496913597025E+03 energy without entropy= -0.496861585512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4454429E-05 (-0.2805387E-05) number of electron 320.0000016 magnetization augmentation part 24.2831290 magnetization free energy = -0.496913592570E+03 energy without entropy= -0.496861670311E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2130 2 -41.2130 3 -44.3910 4 -44.3910 5 -99.2666 6 -96.3026 7 -99.2666 8 -96.3021 9 -79.0915 10 -76.0827 11 -79.0915 12 -76.0833 13 -79.1214 14 -75.8959 15 -79.1214 16 -75.8954 17 -78.6087 18 -76.3712 19 -78.6088 20 -76.3710 21 -78.8756 22 -76.3269 23 -78.8756 24 -76.3264 25 -78.1529 26 -76.8143 27 -78.1529 28 -76.8143 29 -78.0876 30 -76.6176 31 -78.0876 32 -76.6176 33 -77.2817 34 -77.3567 35 -77.2817 36 -77.3566 37 -80.0007 38 -81.7012 39 -80.0007 40 -81.7012 41 -79.9657 42 -80.9301 43 -79.9657 44 -80.9301 45 -81.6618 46 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0.396E+02 -.120E+01 0.181E+02 -.588E+01 0.179E+00 0.438E+01 0.665E-04 0.573E-04 0.823E-02 ----------------------------------------------------------------------------------------------- -.386E+02 -.611E+02 -.544E+02 0.277E-12 -.457E-13 0.125E-11 0.387E+02 0.611E+02 0.522E+02 -.297E-02 0.204E-01 0.220E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04195 -0.05369 15.17415 0.018967 0.032227 -0.060248 3.56328 4.89661 15.17415 0.018967 0.032227 -0.060248 6.76753 8.96286 21.08411 0.105729 0.134945 -0.036040 3.16230 4.01256 21.08411 0.105729 0.134945 -0.036040 3.21621 8.15017 18.40290 0.030877 0.110840 0.244846 4.01846 1.82272 12.43378 -0.204687 0.264185 0.121952 6.82144 3.19987 18.40290 0.030877 0.110840 0.244846 0.41322 6.77302 12.43378 -0.204687 0.264185 0.121952 0.73110 2.23844 18.74098 -0.152143 0.102119 0.002681 6.58895 7.79864 12.19573 0.002150 0.042843 -0.090154 4.33634 7.18873 18.74098 -0.152143 0.102119 0.002681 2.98372 2.84834 12.19573 0.002150 0.042843 -0.090154 3.15264 9.19240 19.52165 0.105360 -0.410603 -0.131720 4.04606 0.78371 11.43242 -0.048040 -0.353314 -0.422269 6.75787 4.24211 19.52165 0.105360 -0.410603 -0.131720 0.44082 5.73401 11.43242 -0.048040 -0.353314 -0.422269 3.51630 8.79043 17.12968 0.028194 0.141333 -0.177148 3.72094 1.18672 13.81141 -0.015402 -0.125455 0.171843 7.12153 3.84014 17.12968 0.028194 0.141333 -0.177148 0.11570 6.13702 13.81141 -0.015402 -0.125455 0.171843 1.93508 7.41174 18.39094 0.056297 -0.064429 0.044330 5.36192 2.48218 12.56057 0.141212 0.028397 0.130359 5.54031 2.46145 18.39094 0.056297 -0.064429 0.044330 1.75668 7.43248 12.56057 0.141212 0.028397 0.130359 1.48605 0.66244 16.40413 0.129231 0.075564 0.116756 5.52484 9.16434 14.20079 -0.086132 -0.218263 0.017336 5.09128 5.61273 16.40413 0.129231 0.075564 0.116756 1.91961 4.21404 14.20079 -0.086132 -0.218263 0.017336 2.45669 4.96555 17.00728 -0.115377 0.291504 0.317792 4.93798 4.87343 13.68679 0.007893 -0.058526 0.092781 6.06193 0.01526 17.00728 -0.115377 0.291504 0.317792 1.33274 9.82372 13.68679 0.007893 -0.058526 0.092781 0.21065 7.81624 15.82101 0.041714 0.156162 -0.060114 6.51553 1.93841 14.88840 0.028190 -0.028200 -0.491791 3.81588 2.86594 15.82101 0.041714 0.156162 -0.060114 2.91030 6.88870 14.88840 0.028190 -0.028200 -0.491791 1.04244 0.37989 20.49275 -0.226878 0.169246 0.148222 1.05577 7.73788 22.06541 -0.193358 -0.072991 0.041046 4.64767 5.33018 20.49275 -0.226878 0.169246 0.148222 4.66101 2.78758 22.06541 -0.193358 -0.072991 0.041046 1.60518 5.19515 20.67505 -0.129883 -0.107500 0.005349 1.89431 2.53423 22.03305 -0.022710 -0.027765 0.006162 5.21042 0.24485 20.67505 -0.129883 -0.107500 0.005349 5.49955 7.48453 22.03305 -0.022710 -0.027765 0.006162 3.17928 5.16950 23.00563 0.108831 0.040064 0.114904 3.19069 2.77755 19.52907 0.202564 0.017268 -0.282818 6.78452 0.21921 23.00563 0.108831 0.040064 0.114904 6.79592 7.72785 19.52907 0.202564 0.017268 -0.282818 1.36150 1.23496 17.18699 -0.032585 -0.075215 -0.139594 5.77309 8.62210 13.39104 -0.019096 0.104074 0.015142 4.96674 6.18526 17.18699 -0.032585 -0.075215 -0.139594 2.16785 3.67180 13.39104 -0.019096 0.104074 0.015142 2.33797 0.18828 16.50961 -0.068404 0.048632 -0.017030 4.82849 9.83609 13.94484 0.000702 -0.009437 0.012857 5.94320 5.13857 16.50961 -0.068404 0.048632 -0.017030 1.22325 4.88579 13.94484 0.000702 -0.009437 0.012857 1.62692 4.46973 16.85534 -0.166405 -0.112176 -0.030963 5.80308 5.37348 13.71593 -0.130085 -0.049974 -0.019839 5.23215 9.42003 16.85534 -0.166405 -0.112176 -0.030963 2.19785 0.42319 13.71593 -0.130085 -0.049974 -0.019839 2.16425 5.82805 17.38425 0.111315 -0.199302 -0.155789 5.06265 4.10157 13.06855 0.039751 0.168536 0.132951 5.76948 0.87775 17.38425 0.111315 -0.199302 -0.155789 1.45742 9.05187 13.06855 0.039751 0.168536 0.132951 1.09531 7.69196 16.20360 0.157343 -0.050168 -0.130985 6.17253 2.10093 13.93298 0.003023 0.003959 0.457449 4.70054 2.74167 16.20360 0.157343 -0.050168 -0.130985 2.56729 7.05122 13.93298 0.003023 0.003959 0.457449 0.19312 7.17950 15.02393 -0.095678 -0.029091 0.113788 7.14292 2.66198 15.06404 0.166060 -0.008649 -0.107633 3.79835 2.22921 15.02393 -0.095678 -0.029091 0.113788 3.53769 7.61227 15.06404 0.166060 -0.008649 -0.107633 0.74906 1.03493 19.76680 0.025763 -0.027092 0.057968 0.59802 7.17745 22.73297 0.192369 0.144530 -0.160490 4.35429 5.98523 19.76680 0.025763 -0.027092 0.057968 4.20326 2.22715 22.73297 0.192369 0.144530 -0.160490 1.86479 9.83501 20.09321 0.095193 -0.076827 -0.094785 1.91644 8.01095 22.43568 0.042513 0.002706 0.063997 5.47003 4.88471 20.09321 0.095193 -0.076827 -0.094785 5.52167 3.06066 22.43568 0.042513 0.002706 0.063997 0.84106 4.85459 20.08244 0.023992 0.081049 0.171852 1.06689 2.90250 22.39711 0.013119 -0.045932 -0.028271 4.44630 -0.09571 20.08244 0.023992 0.081049 0.171852 4.67213 7.85280 22.39711 0.013119 -0.045932 -0.028271 1.54571 6.16719 20.70203 0.018668 -0.023932 -0.117910 1.61717 1.74487 21.47049 0.031276 0.014009 -0.005049 5.15095 1.21689 20.70203 0.018668 -0.023932 -0.117910 5.22241 6.69517 21.47049 0.031276 0.014009 -0.005049 2.40989 5.12422 23.60411 -0.177425 -0.032722 0.001747 2.35785 2.66853 18.99079 0.126376 0.053336 0.110494 6.01512 0.17392 23.60411 -0.177425 -0.032722 0.001747 5.96308 7.61883 18.99079 0.126376 0.053336 0.110494 0.34923 0.20713 23.60314 0.057596 -0.017332 -0.110809 0.38546 7.70670 18.92296 -0.227983 -0.002633 0.156843 3.95446 5.15742 23.60314 0.057596 -0.017332 -0.110809 3.99070 2.75641 18.92296 -0.227983 -0.002633 0.156843 ----------------------------------------------------------------------------------- total drift: 0.073117 0.038128 0.011505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9286945042 eV energy without entropy= -501.8767722446 energy(sigma->0) = -501.90273337 d Force = 0.3235375E-01[-0.120E-01, 0.767E-01] d Energy = 0.3181755E-01 0.536E-03 d Force =-0.5966215E+02[-0.591E+02,-0.602E+02] d Ewald =-0.5966493E+02 0.278E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1986826E-01 (-0.1249506E+01) number of electron 320.0000024 magnetization augmentation part 24.3074130 magnetization free energy = -0.496933465289E+03 energy without entropy= -0.496886800512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1396520E+00 (-0.2585991E-01) number of electron 320.0000024 magnetization augmentation part 24.0865555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1466 0.1466 free energy = -0.497073117337E+03 energy without entropy= -0.497018577594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1102027E+00 (-0.2536971E-01) number of electron 320.0000024 magnetization augmentation part 24.3496812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5613 1.0313 0.0913 free energy = -0.496962914685E+03 energy without entropy= -0.496932583123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7282510E-02 (-0.8506011E-03) number of electron 320.0000024 magnetization augmentation part 24.2671736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5430 1.0544 0.0897 0.4847 free energy = -0.496955632174E+03 energy without entropy= -0.496899779961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1466173E-01 (-0.1163358E-01) number of electron 320.0000024 magnetization augmentation part 24.2549421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 1.7545 1.0114 0.0894 0.0768 free energy = -0.496970293906E+03 energy without entropy= -0.496921890493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1286994E-01 (-0.1277291E-02) number of electron 320.0000024 magnetization augmentation part 24.3283482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8320 2.3085 0.8426 0.8426 0.0881 0.0783 free energy = -0.496957423963E+03 energy without entropy= -0.496918687617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2887996E-02 (-0.1403829E-03) number of electron 320.0000024 magnetization augmentation part 24.2818575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 2.3586 0.9667 0.9667 0.6576 0.0881 0.0783 free energy = -0.496954535967E+03 energy without entropy= -0.496901567719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1336334E-04 (-0.2157474E-04) number of electron 320.0000024 magnetization augmentation part 24.2863242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 2.3590 1.0928 1.0928 0.7202 0.7202 0.0881 0.0783 free energy = -0.496954522603E+03 energy without entropy= -0.496902536359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6318365E-05 (-0.3205057E-05) number of electron 320.0000024 magnetization augmentation part 24.2863242 magnetization free energy = -0.496954516285E+03 energy without entropy= -0.496902637391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm 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----------------------------------------------------------------------------------- -0.04449 -0.05484 15.17102 -0.001590 0.019503 -0.030045 3.56074 4.89546 15.17102 -0.001590 0.019503 -0.030045 6.76868 8.96829 21.07907 0.092639 0.111003 -0.008778 3.16344 4.01799 21.07907 0.092639 0.111003 -0.008778 3.21668 8.15011 18.40658 -0.015301 0.136921 0.163389 4.02118 1.82583 12.43698 -0.282708 0.098659 -0.000732 6.82192 3.19982 18.40658 -0.015301 0.136921 0.163389 0.41594 6.77613 12.43698 -0.282708 0.098659 -0.000732 0.73369 2.24452 18.74404 -0.065128 0.018677 -0.006540 6.59433 7.80181 12.19900 -0.079090 0.105194 -0.099331 4.33892 7.19482 18.74404 -0.065128 0.018677 -0.006540 2.98910 2.85152 12.19900 -0.079090 0.105194 -0.099331 3.15115 9.18629 19.52814 0.073740 -0.309605 -0.070136 4.04459 0.78312 11.43648 -0.050643 -0.296241 -0.373681 6.75638 4.23600 19.52814 0.073740 -0.309605 -0.070136 0.43935 5.73342 11.43648 -0.050643 -0.296241 -0.373681 3.51493 8.79556 17.13349 -0.008722 0.085875 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0.139123 -0.051759 -0.292005 1.03978 0.38660 20.49552 -0.156988 0.147729 0.074143 1.05257 7.74767 22.06432 -0.026617 -0.033064 0.113935 4.64501 5.33689 20.49552 -0.156988 0.147729 0.074143 4.65780 2.79738 22.06432 -0.026617 -0.033064 0.113935 1.59919 5.19371 20.68392 -0.172073 -0.091846 -0.017145 1.90201 2.53111 22.02817 -0.028961 -0.018524 0.006854 5.20443 0.24341 20.68392 -0.172073 -0.091846 -0.017145 5.50724 7.48141 22.02817 -0.028961 -0.018524 0.006854 3.17895 5.17216 23.00722 0.049802 0.039268 0.060160 3.19257 2.77978 19.52659 0.123833 0.031774 -0.187443 6.78419 0.22186 23.00722 0.049802 0.039268 0.060160 6.79781 7.73008 19.52659 0.123833 0.031774 -0.187443 1.35954 1.23487 17.18592 -0.039765 -0.068385 -0.135103 5.77140 8.62131 13.39255 -0.040791 0.128291 0.038895 4.96477 6.18517 17.18592 -0.039765 -0.068385 -0.135103 2.16616 3.67101 13.39255 -0.040791 0.128291 0.038895 2.33959 0.19307 16.50701 -0.138359 0.075273 -0.027509 4.82642 9.83665 13.94742 -0.038743 0.014970 -0.009634 5.94482 5.14337 16.50701 -0.138359 0.075273 -0.027509 1.22119 4.88636 13.94742 -0.038743 0.014970 -0.009634 1.62757 4.46397 16.86050 -0.041670 -0.023151 -0.011688 5.80511 5.37161 13.72479 -0.105910 -0.031466 -0.039009 5.23280 9.41426 16.86050 -0.041670 -0.023151 -0.011688 2.19987 0.42132 13.72479 -0.105910 -0.031466 -0.039009 2.16434 5.82752 17.38027 0.075675 -0.114841 -0.118626 5.06468 4.10384 13.07303 0.048493 0.126360 0.089130 5.76957 0.87723 17.38027 0.075675 -0.114841 -0.118626 1.45945 9.05414 13.07303 0.048493 0.126360 0.089130 1.10331 7.69574 16.18086 0.152757 -0.053608 -0.121645 6.16144 2.09244 13.93799 -0.024917 0.063542 0.289534 4.70854 2.74545 16.18086 0.152757 -0.053608 -0.121645 2.55620 7.04273 13.93799 -0.024917 0.063542 0.289534 0.18170 7.17739 15.02305 -0.088420 -0.027914 0.101296 7.15820 2.65040 15.04293 0.131733 -0.018700 -0.119331 3.78693 2.22710 15.02305 -0.088420 -0.027914 0.101296 3.55296 7.60070 15.04293 0.131733 -0.018700 -0.119331 0.74891 1.03982 19.76578 0.028394 -0.023719 0.076154 0.59479 7.18677 22.73074 0.172681 0.125540 -0.158371 4.35414 5.99012 19.76578 0.028394 -0.023719 0.076154 4.20003 2.23648 22.73074 0.172681 0.125540 -0.158371 1.86104 9.83655 20.09499 0.062244 -0.054650 -0.067664 1.91937 8.01111 22.43602 -0.090252 -0.030721 -0.007452 5.46627 4.88626 20.09499 0.062244 -0.054650 -0.067664 5.52461 3.06082 22.43602 -0.090252 -0.030721 -0.007452 0.83323 4.84663 20.09415 0.051560 0.103242 0.180090 1.07350 2.89905 22.39044 0.016075 -0.047094 -0.023934 4.43846 -0.10366 20.09415 0.051560 0.103242 0.180090 4.67874 7.84935 22.39044 0.016075 -0.047094 -0.023934 1.54828 6.16732 20.68809 0.015797 -0.060944 -0.122856 1.62431 1.74067 21.46633 0.032836 0.024390 -0.000460 5.15351 1.21702 20.68809 0.015797 -0.060944 -0.122856 5.22954 6.69097 21.46633 0.032836 0.024390 -0.000460 2.41012 5.11714 23.60552 -0.169727 -0.029943 0.006296 2.35722 2.66873 18.99281 0.134914 0.056260 0.086851 6.01535 0.16685 23.60552 -0.169727 -0.029943 0.006296 5.96246 7.61902 18.99281 0.134914 0.056260 0.086851 0.34957 0.20596 23.60113 0.106627 -0.018642 -0.059932 0.38567 7.70704 18.92376 -0.154768 -0.009910 0.067742 3.95480 5.15626 23.60113 0.106627 -0.018642 -0.059932 3.99090 2.75674 18.92376 -0.154768 -0.009910 0.067742 ----------------------------------------------------------------------------------- total drift: 0.097924 0.047908 0.008753 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9754847596 eV energy without entropy= -501.9236058660 energy(sigma->0) = -501.94954531 d Force = 0.4675722E-01[ 0.375E-01, 0.560E-01] d Energy = 0.4679026E-01-0.330E-04 d Force =-0.2575905E+02[-0.255E+02,-0.260E+02] d Ewald =-0.2575905E+02-0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.046790 1 .order -0.046757 -0.055991 -0.037523 (g-gl).g = 0.308E+00 g.g = 0.261E+00 gl.gl = 0.292E+00 g(Force) = 0.261E+00 g(Stress)= 0.000E+00 ortho =-0.294E-01 gamma = 1.05286 trial = 0.24366 opt step = 0.73873 (harmonic = 0.73873) maximal distance =0.04631939 next E = -502.013571 (d E = -0.08488) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6522553E-01 (-0.5162955E+01) number of electron 320.0000021 magnetization augmentation part 24.3296176 magnetization free energy = -0.496889297074E+03 energy without entropy= -0.496848614086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3500418E+00 (-0.1075480E+00) number of electron 320.0000021 magnetization augmentation part 24.0812422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2768 0.2768 free energy = -0.497239338895E+03 energy without entropy= -0.497183495421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2230783E+00 (-0.5171906E-01) number of electron 320.0000021 magnetization augmentation part 24.3760858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5989 1.0358 0.1621 free energy = -0.497016260600E+03 energy without entropy= -0.496995133567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2835791E-01 (-0.6488884E-02) number of electron 320.0000021 magnetization augmentation part 24.2816312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4891 1.0654 0.1542 0.2478 free energy = -0.496987902686E+03 energy without entropy= -0.496941057831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1252775E-01 (-0.4533277E-01) number of electron 320.0000021 magnetization augmentation part 24.2565837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 1.8061 0.9905 0.1573 0.0868 free energy = -0.497000430432E+03 energy without entropy= -0.496953699577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8161385E-02 (-0.1912271E-02) number of electron 320.0000021 magnetization augmentation part 24.3601337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 2.3285 0.9204 0.6890 0.1546 0.0873 free energy = -0.496992269046E+03 energy without entropy= -0.496967750023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1295165E-01 (-0.4875837E-03) number of electron 320.0000021 magnetization augmentation part 24.2642789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 2.2732 0.9593 0.9593 0.6286 0.1544 0.0873 free energy = -0.496979317394E+03 energy without entropy= -0.496922245921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1104834E-02 (-0.1413340E-03) number of electron 320.0000021 magnetization augmentation part 24.3274041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 2.3814 1.0767 1.0767 0.7422 0.5159 0.1543 0.0873 free energy = -0.496980422228E+03 energy without entropy= -0.496940813002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1974698E-02 (-0.2076227E-04) number of electron 320.0000021 magnetization augmentation part 24.2841202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 2.5060 1.4472 1.4472 0.7981 0.7981 0.3898 0.1543 0.0873 free energy = -0.496978447530E+03 energy without entropy= -0.496925382081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1007204E-03 (-0.1534218E-04) number of electron 320.0000021 magnetization augmentation part 24.2812316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 2.5484 1.5690 1.5690 0.8547 0.8547 0.8476 0.1543 0.0873 0.4323 free energy = -0.496978548250E+03 energy without entropy= -0.496924768893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1805633E-03 (-0.5820549E-05) number of electron 320.0000021 magnetization augmentation part 24.2890332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 2.4573 1.6599 1.2937 1.2937 0.9787 0.8051 0.8051 0.1543 0.0873 0.4242 free energy = -0.496978367687E+03 energy without entropy= -0.496926513359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2068494E-04 (-0.1355064E-05) number of electron 320.0000021 magnetization augmentation part 24.2934387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 2.4804 1.9760 1.3560 1.3560 0.8708 0.8708 0.7781 0.7781 0.1543 0.0873 0.4257 free energy = -0.496978347002E+03 energy without entropy= -0.496927672521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9195319E-05 (-0.3134303E-06) number of electron 320.0000021 magnetization augmentation part 24.2934387 magnetization free energy = -0.496978356197E+03 energy without entropy= -0.496927458641E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2700 2 -41.2700 3 -44.3666 4 -44.3666 5 -99.2852 6 -96.2753 7 -99.2852 8 -96.2755 9 -79.1441 10 -76.0610 11 -79.1442 12 -76.0610 13 -79.1613 14 -75.8054 15 -79.1613 16 -75.8053 17 -78.6191 18 -76.3846 19 -78.6191 20 -76.3847 21 -78.8670 22 -76.3280 23 -78.8670 24 -76.3280 25 -78.1971 26 -76.8676 27 -78.1971 28 -76.8676 29 -78.0852 30 -76.7097 31 -78.0852 32 -76.7097 33 -77.2690 34 -77.4547 35 -77.2690 36 -77.4548 37 -80.0735 38 -81.6325 39 -80.0735 40 -81.6325 41 -79.9658 42 -80.8798 43 -79.9658 44 -80.8798 45 -81.6183 46 -79.4866 47 -81.6183 48 -79.4866 49 -42.1115 50 -39.8684 51 -42.1115 52 -39.8684 53 -41.7857 54 -40.1112 55 -41.7858 56 -40.1112 57 -41.6575 58 -39.9816 59 -41.6575 60 -39.9816 61 -41.9171 62 -40.0291 63 -41.9171 64 -40.0290 65 -41.3385 66 -40.2531 67 -41.3384 68 -40.2532 69 -40.0069 70 -41.3135 71 -40.0069 72 -41.3136 73 -42.8964 74 -45.2162 75 -42.8964 76 -45.2162 77 -42.8578 78 -45.2620 79 -42.8578 80 -45.2620 81 -42.5406 82 -44.8617 83 -42.5406 84 -44.8617 85 -43.8331 86 -43.7325 87 -43.8331 88 -43.7325 89 -45.3868 90 -42.7521 91 -45.3868 92 -42.7522 93 -45.3901 94 -42.6748 95 -45.3901 96 -42.6748 E-fermi : -2.1958 XC(G=0): -4.4086 alpha+bet : -3.1374 Fermi energy: 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-.775E-02 -.684E+02 -.205E+01 -.230E+03 0.754E+02 0.190E+01 0.235E+03 -.675E+01 0.136E+00 -.484E+01 0.109E-02 -.219E-04 0.910E-03 -.353E+02 0.126E+01 -.210E+02 0.414E+02 -.153E+01 0.164E+02 -.614E+01 0.230E+00 0.451E+01 0.210E-05 0.553E-04 -.781E-02 -.684E+02 -.205E+01 -.230E+03 0.754E+02 0.190E+01 0.235E+03 -.675E+01 0.136E+00 -.484E+01 0.109E-02 -.232E-04 0.910E-03 -.353E+02 0.126E+01 -.210E+02 0.414E+02 -.153E+01 0.164E+02 -.614E+01 0.230E+00 0.451E+01 0.352E-05 0.509E-04 -.782E-02 ----------------------------------------------------------------------------------------------- -.426E+02 -.526E+02 -.340E+02 0.895E-12 -.688E-13 0.116E-11 0.427E+02 0.528E+02 0.359E+02 0.515E-02 -.196E-01 -.182E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04966 -0.05717 15.16466 -0.045119 -0.008232 0.028950 3.55557 4.89312 15.16466 -0.045119 -0.008232 0.028950 6.77101 8.97931 21.06882 0.069109 0.055664 0.049554 3.16578 4.02902 21.06882 0.069109 0.055664 0.049554 3.21765 8.15001 18.41405 -0.113785 0.193226 0.004558 4.02671 1.83215 12.44347 -0.460168 -0.250535 -0.283159 6.82288 3.19972 18.41405 -0.113785 0.193226 0.004558 0.42147 6.78245 12.44347 -0.460168 -0.250535 -0.283159 0.73894 2.25689 18.75025 0.106813 -0.159641 -0.029274 6.60527 7.80827 12.20564 -0.249555 0.228927 -0.096096 4.34417 7.20719 18.75025 0.106813 -0.159641 -0.029274 3.00003 2.85797 12.20564 -0.249555 0.228927 -0.096096 3.14811 9.17388 19.54134 0.018550 -0.101641 0.063298 4.04161 0.78193 11.44472 -0.043353 -0.158542 -0.257021 6.75335 4.22359 19.54134 0.018550 -0.101641 0.063298 0.43637 5.73222 11.44472 -0.043353 -0.158542 -0.257021 3.51216 8.80599 17.14122 -0.068224 -0.033299 0.061727 3.73304 1.19750 13.81829 -0.131466 -0.232106 0.374254 7.11739 3.85570 17.14122 -0.068224 -0.033299 0.061727 0.12780 6.14780 13.81829 -0.131466 -0.232106 0.374254 1.94693 7.39382 18.41811 0.082315 0.000601 -0.075131 5.36016 2.47980 12.56346 0.620133 0.241788 0.161840 5.55217 2.44352 18.41811 0.082315 0.000601 -0.075131 1.75492 7.43009 12.56346 0.620133 0.241788 0.161840 1.47453 0.65967 16.40264 0.367390 -0.004796 0.123886 5.50273 9.15526 14.20993 0.120859 -0.397562 -0.043786 5.07977 5.60996 16.40264 0.367390 -0.004796 0.123886 1.89750 4.20497 14.20993 0.120859 -0.397562 -0.043786 2.46115 4.97047 17.00159 -0.415843 -0.239712 0.152989 4.94120 4.87870 13.69386 -0.067106 0.036132 0.219603 6.06638 0.02017 17.00159 -0.415843 -0.239712 0.152989 1.33597 9.82899 13.69386 -0.067106 0.036132 0.219603 0.20335 7.81068 15.81902 0.177155 0.171360 -0.008153 6.50016 1.94067 14.88261 0.444797 -0.017651 0.127673 3.80858 2.86038 15.81902 0.177155 0.171360 -0.008153 2.89492 6.89096 14.88261 0.444797 -0.017651 0.127673 1.03437 0.40023 20.50116 -0.015622 0.086048 -0.080147 1.04605 7.76757 22.06212 0.327211 0.039643 0.265648 4.63960 5.35052 20.50116 -0.015622 0.086048 -0.080147 4.65129 2.81728 22.06212 0.327211 0.039643 0.265648 1.58702 5.19077 20.70196 -0.246910 0.019470 -0.067881 1.91764 2.52478 22.01826 -0.081030 -0.004545 0.026116 5.19225 0.24048 20.70196 -0.246910 0.019470 -0.067881 5.52288 7.47507 22.01826 -0.081030 -0.004545 0.026116 3.17827 5.17755 23.01044 -0.085732 0.047037 -0.041030 3.19641 2.78431 19.52155 -0.046472 0.058125 0.009227 6.78351 0.22726 23.01044 -0.085732 0.047037 -0.041030 6.80164 7.73460 19.52155 -0.046472 0.058125 0.009227 1.35555 1.23469 17.18374 -0.054726 -0.055464 -0.126799 5.76796 8.61970 13.39561 -0.083060 0.176077 0.086218 4.96079 6.18498 17.18374 -0.054726 -0.055464 -0.126799 2.16273 3.66940 13.39561 -0.083060 0.176077 0.086218 2.34287 0.20281 16.50171 -0.286536 0.127231 -0.047901 4.82222 9.83781 13.95267 -0.114452 0.062415 -0.053978 5.94810 5.15310 16.50171 -0.286536 0.127231 -0.047901 1.21699 4.88751 13.95267 -0.114452 0.062415 -0.053978 1.62889 4.45225 16.87098 0.210959 0.162607 0.020495 5.80922 5.36781 13.74280 -0.062762 0.001385 -0.077372 5.23413 9.40254 16.87098 0.210959 0.162607 0.020495 2.20399 0.41751 13.74280 -0.062762 0.001385 -0.077372 2.16452 5.82646 17.37217 0.000781 0.058214 -0.042901 5.06881 4.10845 13.08212 0.067473 0.034989 -0.003113 5.76975 0.87616 17.37217 0.000781 0.058214 -0.042901 1.46358 9.05875 13.08212 0.067473 0.034989 -0.003113 1.11956 7.70342 16.13465 0.059452 -0.054130 -0.132734 6.13891 2.07518 13.94815 -0.090464 0.178352 -0.059938 4.72480 2.75312 16.13465 0.059452 -0.054130 -0.132734 2.53367 7.02548 13.94815 -0.090464 0.178352 -0.059938 0.15850 7.17311 15.02125 -0.068413 -0.020335 0.088024 7.18924 2.62688 15.00005 -0.038727 -0.127022 -0.156548 3.76373 2.22281 15.02125 -0.068413 -0.020335 0.088024 3.58401 7.57717 15.00005 -0.038727 -0.127022 -0.156548 0.74860 1.04976 19.76371 0.034624 -0.018117 0.115332 0.58823 7.20571 22.72621 0.132299 0.088914 -0.156810 4.35384 6.00005 19.76371 0.034624 -0.018117 0.115332 4.19346 2.25542 22.72621 0.132299 0.088914 -0.156810 1.85341 9.83970 20.09860 -0.002865 -0.008913 -0.012614 1.92534 8.01144 22.43669 -0.370041 -0.092544 -0.157652 5.45864 4.88941 20.09860 -0.002865 -0.008913 -0.012614 5.53057 3.06115 22.43669 -0.370041 -0.092544 -0.157652 0.81731 4.83046 20.11795 0.110993 0.153349 0.196978 1.08693 2.89205 22.37689 0.026213 -0.052081 -0.017810 4.42254 -0.11983 20.11795 0.110993 0.153349 0.196978 4.69216 7.84234 22.37689 0.026213 -0.052081 -0.017810 1.55348 6.16759 20.65977 0.007903 -0.220167 -0.125008 1.63881 1.73214 21.45789 0.035233 0.048909 0.010698 5.15872 1.21730 20.65977 0.007903 -0.220167 -0.125008 5.24405 6.68244 21.45789 0.035233 0.048909 0.010698 2.41058 5.10277 23.60839 -0.138744 -0.023985 0.003637 2.35595 2.66912 18.99692 0.155953 0.062296 0.040881 6.01582 0.15247 23.60839 -0.138744 -0.023985 0.003637 5.96119 7.61941 18.99692 0.155953 0.062296 0.040881 0.35026 0.20360 23.59704 0.203377 -0.024048 0.038147 0.38608 7.70771 18.92538 0.001583 -0.027689 -0.116874 3.95549 5.15389 23.59704 0.203377 -0.024048 0.038147 3.99132 2.75742 18.92538 0.001583 -0.027689 -0.116874 ----------------------------------------------------------------------------------- total drift: 0.102912 0.126182 0.020307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.0101192105 eV energy without entropy= -501.9592216543 energy(sigma->0) = -501.98467043 d Force = 0.3348251E-01[-0.927E-02, 0.762E-01] d Energy = 0.3463445E-01-0.115E-02 d Force =-0.5056655E+02[-0.494E+02,-0.518E+02] d Ewald =-0.5056345E+02-0.311E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2462218E-01 (-0.2205782E+01) number of electron 320.0000013 magnetization augmentation part 24.3082882 magnetization free energy = -0.497002969178E+03 energy without entropy= -0.496955205732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5240791E-01 (-0.4396553E-01) number of electron 320.0000013 magnetization augmentation part 24.2089402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4348 0.4348 free energy = -0.497055377092E+03 energy without entropy= -0.496990089267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.5244132E-01 (-0.3374498E-02) number of electron 320.0000013 magnetization augmentation part 24.3866159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6049 1.0576 0.1522 free energy = -0.497107818409E+03 energy without entropy= -0.497086460756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3317677E-01 (-0.1681620E-02) number of electron 320.0000013 magnetization augmentation part 24.3693715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 0.1796 0.8397 1.4152 free energy = -0.497074641638E+03 energy without entropy= -0.497053394900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2718536E-02 (-0.1034796E-01) number of electron 320.0000013 magnetization augmentation part 24.2350468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7458 1.7772 0.9195 0.1696 0.1169 free energy = -0.497077360174E+03 energy without entropy= -0.497030827213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3367274E-01 (-0.3459491E-02) number of electron 320.0000013 magnetization augmentation part 24.2498581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8130 2.2655 0.9480 0.5624 0.1795 0.1095 free energy = -0.497043687429E+03 energy without entropy= -0.496983922172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1588202E-02 (-0.5367583E-03) number of electron 320.0000013 magnetization augmentation part 24.3259090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 2.3999 0.7994 0.7994 0.7568 0.1799 0.1090 free energy = -0.497042099227E+03 energy without entropy= -0.497001800099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2098194E-02 (-0.8323668E-04) number of electron 320.0000013 magnetization augmentation part 24.2473581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 2.5274 1.0271 1.0271 0.8955 0.3027 0.1814 0.1090 free energy = -0.497044197421E+03 energy without entropy= -0.496983655936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3276517E-02 (-0.2370320E-04) number of electron 320.0000013 magnetization augmentation part 24.2883361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 2.6429 1.4138 1.2970 0.8326 0.8326 0.3404 0.1812 0.1090 free energy = -0.497040920905E+03 energy without entropy= -0.496988677467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1670560E-03 (-0.5610048E-04) number of electron 320.0000013 magnetization augmentation part 24.2967454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9748 2.6281 1.4827 1.4827 0.8560 0.8560 0.8420 0.3353 0.1812 0.1090 free energy = -0.497040753849E+03 energy without entropy= -0.496990522256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2331504E-05 (-0.3136974E-04) number of electron 320.0000013 magnetization augmentation part 24.2977574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 2.6251 1.8171 1.1903 1.1903 0.9956 0.7699 0.7699 0.3369 0.1812 0.1090 free energy = -0.497040756180E+03 energy without entropy= -0.496990878077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1115861E-04 (-0.2363655E-04) number of electron 320.0000013 magnetization augmentation part 24.2990185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 2.5731 1.9517 1.2491 1.2491 0.9463 0.7896 0.7896 0.7523 0.3367 0.1090 0.1812 free energy = -0.497040745021E+03 energy without entropy= -0.496991196426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2090343E-05 (-0.8007038E-05) number of electron 320.0000013 magnetization augmentation part 24.2990185 magnetization free energy = -0.497040742931E+03 energy without entropy= -0.496991499569E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2646 2 -41.2646 3 -44.3798 4 -44.3798 5 -99.2607 6 -96.2731 7 -99.2607 8 -96.2727 9 -79.0914 10 -76.0638 11 -79.0914 12 -76.0643 13 -79.1718 14 -75.8072 15 -79.1718 16 -75.8066 17 -78.5941 18 -76.3850 19 -78.5942 20 -76.3849 21 -78.8444 22 -76.2735 23 -78.8444 24 -76.2729 25 -78.1920 26 -76.8601 27 -78.1920 28 -76.8602 29 -78.0735 30 -76.7147 31 -78.0735 32 -76.7146 33 -77.2329 34 -77.4432 35 -77.2330 36 -77.4430 37 -80.1045 38 -81.6388 39 -80.1045 40 -81.6388 41 -79.9919 42 -80.8770 43 -79.9919 44 -80.8770 45 -81.6174 46 -79.4844 47 -81.6174 48 -79.4844 49 -42.1333 50 -39.9144 51 -42.1333 52 -39.9146 53 -41.8583 54 -40.0380 55 -41.8583 56 -40.0380 57 -41.7128 58 -40.0010 59 -41.7128 60 -40.0010 61 -41.9225 62 -40.0163 63 -41.9225 64 -40.0161 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-.320E-12 0.355E-14 0.152E-11 0.458E+02 0.494E+02 0.311E+02 0.112E-02 0.606E-02 0.571E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05354 -0.05874 15.16113 -0.053498 -0.018256 0.082211 3.55169 4.89155 15.16113 -0.053498 -0.018256 0.082211 6.77348 8.98699 21.06318 0.035838 0.018400 0.063391 3.16824 4.03669 21.06318 0.035838 0.018400 0.063391 3.21657 8.15280 18.41877 0.028754 0.008555 -0.076907 4.02335 1.83238 12.44332 -0.084635 -0.132007 -0.202017 6.82180 3.20250 18.41877 0.028754 0.008555 -0.076907 0.41812 6.78268 12.44332 -0.084635 -0.132007 -0.202017 0.74378 2.26222 18.75368 0.080460 -0.142608 -0.074954 6.60838 7.81565 12.20835 -0.204204 0.138435 -0.081365 4.34901 7.21252 18.75368 0.080460 -0.142608 -0.074954 3.00315 2.86536 12.20835 -0.204204 0.138435 -0.081365 3.14650 9.16467 19.55048 -0.051818 0.074934 0.186970 4.03911 0.77884 11.44606 -0.052356 -0.047738 -0.137887 6.75174 4.21437 19.55048 -0.051818 0.074934 0.186970 0.43388 5.72914 11.44606 -0.052356 -0.047738 -0.137887 3.50943 8.81198 17.14695 -0.111186 -0.061778 0.127830 3.73614 1.19857 13.82668 -0.152151 -0.208584 0.195331 7.11466 3.86169 17.14695 -0.111186 -0.061778 0.127830 0.13090 6.14887 13.82668 -0.152151 -0.208584 0.195331 1.95309 7.38636 18.42832 0.024013 0.000434 -0.113855 5.36857 2.48237 12.56705 0.206137 0.033483 0.113788 5.55832 2.43606 18.42832 0.024013 0.000434 -0.113855 1.76334 7.43267 12.56705 0.206137 0.033483 0.113788 1.47516 0.65844 16.40385 0.071676 0.063648 -0.032083 5.49530 9.14562 14.21309 -0.050155 -0.155582 0.041959 5.08039 5.60874 16.40385 0.071676 0.063648 -0.032083 1.89007 4.19532 14.21309 -0.050155 -0.155582 0.041959 2.45687 4.96897 17.00147 -0.131840 -0.175806 0.133574 4.94156 4.88142 13.70005 -0.068522 0.006971 0.186529 6.06210 0.01868 17.00147 -0.131840 -0.175806 0.133574 1.33632 9.83172 13.70005 -0.068522 0.006971 0.186529 0.20292 7.81089 15.81807 0.223698 0.148824 -0.018311 6.50031 1.94135 14.88208 0.415328 -0.119545 0.204524 3.80815 2.86059 15.81807 0.223698 0.148824 -0.018311 2.89508 6.89165 14.88208 0.415328 -0.119545 0.204524 1.03077 0.40997 20.50348 0.105102 -0.057876 -0.083234 1.04683 7.78053 22.06468 0.139095 0.058836 0.061058 4.63601 5.36027 20.50348 0.105102 -0.057876 -0.083234 4.65207 2.83024 22.06468 0.139095 0.058836 0.061058 1.57581 5.18924 20.71217 -0.109966 0.045245 0.020251 1.92617 2.52077 22.01249 -0.018140 0.011205 0.030453 5.18104 0.23894 20.71217 -0.109966 0.045245 0.020251 5.53140 7.47106 22.01249 -0.018140 0.011205 0.030453 3.17659 5.18160 23.01185 -0.061647 0.042239 0.034845 3.19810 2.78798 19.51855 0.005819 0.094479 0.158152 6.78182 0.23131 23.01185 -0.061647 0.042239 0.034845 6.80334 7.73828 19.51855 0.005819 0.094479 0.158152 1.35226 1.23375 17.18052 -0.054638 0.022780 -0.013747 5.76460 8.62129 13.39878 -0.052569 0.086735 -0.040998 4.95750 6.18405 17.18052 -0.054638 0.022780 -0.013747 2.15936 3.67100 13.39878 -0.052569 0.086735 -0.040998 2.34068 0.21074 16.49771 -0.018870 -0.008494 -0.006678 4.81792 9.83945 13.95513 -0.000960 -0.071795 -0.001079 5.94591 5.16103 16.49771 -0.018870 -0.008494 -0.006678 1.21269 4.88915 13.95513 -0.000960 -0.071795 -0.001079 1.63283 4.44736 16.87780 -0.005518 0.062394 -0.010769 5.81086 5.36546 13.75285 -0.030669 0.038544 -0.068201 5.23807 9.39766 16.87780 -0.005518 0.062394 -0.010769 2.20562 0.41517 13.75285 -0.030669 0.038544 -0.068201 2.16464 5.82665 17.36651 -0.051926 0.117241 -0.010256 5.07237 4.11184 13.08773 0.052579 0.009324 -0.010748 5.76987 0.87636 17.36651 -0.051926 0.117241 -0.010256 1.46714 9.06213 13.08773 0.052579 0.009324 -0.010748 1.13055 7.70739 16.10396 0.029120 -0.052891 -0.126039 6.12357 2.06709 13.95358 -0.093937 0.217869 -0.151389 4.73578 2.75710 16.10396 0.029120 -0.052891 -0.126039 2.51833 7.01738 13.95358 -0.093937 0.217869 -0.151389 0.14306 7.17014 15.02142 -0.052893 0.012756 0.102850 7.20797 2.61038 14.97108 0.012091 -0.042651 -0.138251 3.74830 2.21985 15.02142 -0.052893 0.012756 0.102850 3.60273 7.56067 14.97108 0.012091 -0.042651 -0.138251 0.74892 1.05567 19.76412 0.008885 0.070836 0.039972 0.58610 7.21880 22.72107 0.058516 -0.009528 -0.057275 4.35416 6.00596 19.76412 0.008885 0.070836 0.039972 4.19133 2.26850 22.72107 0.058516 -0.009528 -0.057275 1.84862 9.84153 20.10067 -0.051002 0.031056 0.018658 1.92359 8.01028 22.43478 -0.102113 -0.017324 -0.054047 5.45385 4.89123 20.10067 -0.051002 0.031056 0.018658 5.52882 3.05999 22.43478 -0.102113 -0.017324 -0.054047 0.80905 4.82267 20.13565 0.030082 0.127526 0.105126 1.09566 2.88693 22.36820 -0.030107 -0.028580 0.010786 4.41428 -0.12762 20.13565 0.030082 0.127526 0.105126 4.70090 7.83722 22.36820 -0.030107 -0.028580 0.010786 1.55684 6.16451 20.64032 -0.005752 -0.211232 -0.136130 1.64835 1.72756 21.45280 0.022735 0.041735 -0.005602 5.16207 1.21421 20.64032 -0.005752 -0.211232 -0.136130 5.25358 6.67785 21.45280 0.022735 0.041735 -0.005602 2.40882 5.09348 23.61022 -0.061996 -0.015957 -0.024891 2.35747 2.67028 19.00008 0.052859 0.050713 -0.043230 6.01406 0.14318 23.61022 -0.061996 -0.015957 -0.024891 5.96270 7.62058 19.00008 0.052859 0.050713 -0.043230 0.35369 0.20177 23.59506 0.096754 -0.022265 -0.010476 0.38637 7.70772 18.92467 0.063524 -0.034698 -0.187840 3.95892 5.15207 23.59506 0.096754 -0.022265 -0.010476 3.99160 2.75743 18.92467 0.063524 -0.034698 -0.187840 ----------------------------------------------------------------------------------- total drift: 0.074712 0.099493 0.009065 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.0800437293 eV energy without entropy= -502.0308003667 energy(sigma->0) = -502.05542205 d Force = 0.6995292E-01[ 0.431E-01, 0.968E-01] d Energy = 0.6992452E-01 0.284E-04 d Force =-0.1372958E+02[-0.133E+02,-0.142E+02] d Ewald =-0.1373082E+02 0.124E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.069925 1 .order -0.069953 -0.096760 -0.043146 (g-gl).g = 0.262E+00 g.g = 0.335E+00 gl.gl = 0.261E+00 g(Force) = 0.335E+00 g(Stress)= 0.000E+00 ortho =-0.187E-01 gamma = 1.00617 trial = 0.30590 opt step = 0.55207 (harmonic = 0.55207) maximal distance =0.03379795 next E = -502.097433 (d E = -0.08731) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1289063E-01 (-0.1428298E+01) number of electron 320.0000013 magnetization augmentation part 24.3076635 magnetization free energy = -0.497027854394E+03 energy without entropy= -0.496980235791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2803210E-01 (-0.2828385E-01) number of electron 320.0000013 magnetization augmentation part 24.2728148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 0.8030 free energy = -0.497055886494E+03 energy without entropy= -0.496998681394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.5641023E-01 (-0.3961774E-02) number of electron 320.0000013 magnetization augmentation part 24.3819826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6435 1.0882 0.1988 free energy = -0.497112296722E+03 energy without entropy= -0.497092367162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4151818E-01 (-0.8402832E-02) number of electron 320.0000013 magnetization augmentation part 24.3643871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5177 1.1251 0.2140 0.2140 free energy = -0.497070778547E+03 energy without entropy= -0.497049434577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1021087E-01 (-0.1006365E-01) number of electron 320.0000013 magnetization augmentation part 24.3362455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 1.6674 0.8544 0.2843 0.1163 free energy = -0.497060567680E+03 energy without entropy= -0.497027924922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6403059E-01 (-0.3957371E-02) number of electron 320.0000013 magnetization augmentation part 24.1025354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7480 2.1648 0.9656 0.2488 0.2488 0.1122 free energy = -0.497124598270E+03 energy without entropy= -0.497068055264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7281270E-01 (-0.1408759E-01) number of electron 320.0000013 magnetization augmentation part 24.3156413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 2.4476 0.9344 0.7524 0.2508 0.2508 0.1124 free energy = -0.497051785571E+03 energy without entropy= -0.497007679217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6326401E-03 (-0.1563187E-03) number of electron 320.0000013 magnetization augmentation part 24.2943964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 2.5189 1.1216 1.1216 0.7243 0.2497 0.2497 0.1124 free energy = -0.497052418211E+03 energy without entropy= -0.497001893814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8059850E-03 (-0.7679590E-04) number of electron 320.0000013 magnetization augmentation part 24.2784649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 2.5863 1.7169 1.1991 0.7756 0.7477 0.2491 0.2491 0.1124 free energy = -0.497053224196E+03 energy without entropy= -0.496998551543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8041506E-03 (-0.7338006E-04) number of electron 320.0000013 magnetization augmentation part 24.2945644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 2.5998 2.0062 0.9898 0.9026 0.9026 0.7702 0.2492 0.2492 0.1124 free energy = -0.497052420045E+03 energy without entropy= -0.497001653942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5670325E-05 (-0.4420594E-04) number of electron 320.0000013 magnetization augmentation part 24.2955921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 2.7374 2.1530 1.1052 1.1052 0.9258 0.7276 0.7276 0.2492 0.2492 0.1124 free energy = -0.497052425716E+03 energy without entropy= -0.497001989274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9325759E-04 (-0.3926133E-04) number of electron 320.0000013 magnetization augmentation part 24.2995177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 2.5141 2.1440 1.2758 1.2758 0.2492 0.2492 0.1124 0.8856 0.8856 0.7436 0.5969 free energy = -0.497052332458E+03 energy without entropy= -0.497002966745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2025090E-04 (-0.6216453E-05) number of electron 320.0000013 magnetization augmentation part 24.3020541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 2.3299 2.3299 1.3884 1.3884 0.1124 0.2492 0.2492 0.9053 0.9053 0.7640 0.6659 0.5750 free energy = -0.497052312207E+03 energy without entropy= -0.497003693005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1997487E-05 (-0.6501047E-06) number of electron 320.0000013 magnetization augmentation part 24.3020541 magnetization free energy = -0.497052310210E+03 energy without entropy= -0.497003979045E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2586 2 -41.2586 3 -44.3901 4 -44.3901 5 -99.2404 6 -96.2714 7 -99.2404 8 -96.2715 9 -79.0481 10 -76.0665 11 -79.0481 12 -76.0665 13 -79.1793 14 -75.8085 15 -79.1793 16 -75.8084 17 -78.5738 18 -76.3860 19 -78.5738 20 -76.3861 21 -78.8255 22 -76.2293 23 -78.8255 24 -76.2293 25 -78.1859 26 -76.8534 27 -78.1859 28 -76.8534 29 -78.0624 30 -76.7184 31 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0.285E+00 0.457E+01 0.117E-04 0.690E-05 -.157E-02 -.684E+02 -.144E+01 -.230E+03 0.752E+02 0.122E+01 0.234E+03 -.671E+01 0.216E+00 -.469E+01 0.300E-03 0.489E-05 0.390E-03 -.360E+02 0.164E+01 -.201E+02 0.424E+02 -.198E+01 0.152E+02 -.626E+01 0.285E+00 0.457E+01 0.933E-05 0.180E-04 -.153E-02 ----------------------------------------------------------------------------------------------- -.480E+02 -.464E+02 -.267E+02 -.796E-12 -.310E-12 -.159E-11 0.480E+02 0.465E+02 0.271E+02 0.325E-03 -.670E-02 -.438E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05666 -0.06001 15.15828 -0.061807 -0.025658 0.126022 3.54857 4.89029 15.15828 -0.061807 -0.025658 0.126022 6.77547 8.99317 21.05864 0.005025 -0.013466 0.075544 3.17023 4.04287 21.05864 0.005025 -0.013466 0.075544 3.21570 8.15504 18.42256 0.142218 -0.142853 -0.145522 4.02065 1.83257 12.44321 0.198494 -0.043416 -0.131201 6.82094 3.20475 18.42256 0.142218 -0.142853 -0.145522 0.41542 6.78286 12.44321 0.198494 -0.043416 -0.131201 0.74767 2.26652 18.75644 0.059655 -0.131937 -0.110075 6.61089 7.82160 12.21053 -0.171181 0.066093 -0.070701 4.35291 7.21681 18.75644 0.059655 -0.131937 -0.110075 3.00565 2.87131 12.21053 -0.171181 0.066093 -0.070701 3.14521 9.15725 19.55784 -0.112060 0.210244 0.286380 4.03711 0.77636 11.44713 -0.056835 0.032558 -0.053411 6.75044 4.20696 19.55784 -0.112060 0.210244 0.286380 0.43187 5.72666 11.44713 -0.056835 0.032558 -0.053411 3.50723 8.81680 17.15155 -0.141434 -0.093130 0.181710 3.73863 1.19943 13.83344 -0.166632 -0.183981 0.044889 7.11247 3.86651 17.15155 -0.141434 -0.093130 0.181710 0.13340 6.14973 13.83344 -0.166632 -0.183981 0.044889 1.95804 7.38035 18.43653 -0.029291 -0.003661 -0.137455 5.37535 2.48444 12.56994 -0.104869 -0.115045 0.078358 5.56328 2.43006 18.43653 -0.029291 -0.003661 -0.137455 1.77011 7.43474 12.56994 -0.104869 -0.115045 0.078358 1.47566 0.65746 16.40482 -0.176813 0.120189 -0.156711 5.48932 9.13785 14.21563 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-0.008196 0.035130 4.40764 -0.13389 20.14990 -0.034699 0.106674 0.031868 4.70793 7.83310 22.36120 -0.078091 -0.008196 0.035130 1.55953 6.16203 20.62466 -0.017163 -0.238888 -0.142168 1.65602 1.72387 21.44870 0.013139 0.037465 -0.017287 5.16477 1.21174 20.62466 -0.017163 -0.238888 -0.142168 5.26126 6.67416 21.44870 0.013139 0.037465 -0.017287 2.40741 5.08600 23.61169 0.001161 -0.007718 -0.049779 2.35868 2.67122 19.00262 -0.030477 0.041123 -0.110273 6.01265 0.13571 23.61169 0.001161 -0.007718 -0.049779 5.96392 7.62151 19.00262 -0.030477 0.041123 -0.110273 0.35645 0.20031 23.59347 0.012200 -0.020296 -0.048448 0.38659 7.70773 18.92409 0.114569 -0.040653 -0.244862 3.96168 5.15060 23.59347 0.012200 -0.020296 -0.048448 3.99183 2.75744 18.92409 0.114569 -0.040653 -0.244862 ----------------------------------------------------------------------------------- total drift: 0.002377 0.054551 -0.020601 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.0973861827 eV energy without entropy= -502.0490550177 energy(sigma->0) = -502.07322060 d Force = 0.1729448E-01[-0.133E-03, 0.347E-01] d Energy = 0.1734245E-01-0.480E-04 d Force =-0.1035447E+02[-0.100E+02,-0.107E+02] d Ewald =-0.1035480E+02 0.328E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2498239E-01 (-0.1113406E+01) number of electron 320.0000019 magnetization augmentation part 24.2893832 magnetization free energy = -0.497077294595E+03 energy without entropy= -0.497030560912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2138334E-01 (-0.2367979E-01) number of electron 320.0000019 magnetization augmentation part 24.2910171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 1.0995 free energy = -0.497098677934E+03 energy without entropy= -0.497050881704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1024238E-01 (-0.4001431E-02) number of electron 320.0000020 magnetization augmentation part 24.3205945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 1.1341 0.1731 free energy = -0.497108920312E+03 energy without entropy= -0.497077356775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1095135E-01 (-0.6565570E-02) number of electron 320.0000019 magnetization augmentation part 24.2745169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 2.2822 0.9768 0.1063 free energy = -0.497097968962E+03 energy without entropy= -0.497047999302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3647717E-04 (-0.4276683E-02) number of electron 320.0000019 magnetization augmentation part 24.2948810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 2.2856 0.9525 0.6163 0.1032 free energy = -0.497098005439E+03 energy without entropy= -0.497054782195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1316683E-02 (-0.1831970E-02) number of electron 320.0000020 magnetization augmentation part 24.3219310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 2.3190 1.0391 1.0391 0.1043 0.0849 free energy = -0.497099322122E+03 energy without entropy= -0.497065123098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2450090E-02 (-0.4201289E-04) number of electron 320.0000019 magnetization augmentation part 24.2795442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9512 2.4226 1.1486 1.1486 0.8018 0.1033 0.0823 free energy = -0.497096872032E+03 energy without entropy= -0.497047788045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2429620E-03 (-0.3585271E-03) number of electron 320.0000019 magnetization augmentation part 24.2935826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 2.4998 1.5674 1.1413 0.7904 0.7904 0.1033 0.0820 free energy = -0.497096629070E+03 energy without entropy= -0.497051452737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3461301E-04 (-0.1067533E-03) number of electron 320.0000019 magnetization augmentation part 24.2850629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 2.5403 1.4987 1.0300 1.0300 1.1033 0.5947 0.1033 0.0820 free energy = -0.497096594457E+03 energy without entropy= -0.497048703014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4417035E-04 (-0.9177771E-05) number of electron 320.0000019 magnetization augmentation part 24.2883355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 2.6061 1.6005 1.1503 1.1503 1.0896 0.7001 0.7001 0.1033 0.0820 free energy = -0.497096550287E+03 energy without entropy= -0.497049634423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1235665E-05 (-0.1040328E-05) number of electron 320.0000019 magnetization augmentation part 24.2883355 magnetization free energy = -0.497096549051E+03 energy without entropy= -0.497049646504E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2274 2 -41.2275 3 -44.3809 4 -44.3809 5 -99.2341 6 -96.2691 7 -99.2341 8 -96.2689 9 -79.0569 10 -76.0477 11 -79.0570 12 -76.0477 13 -79.1246 14 -75.8175 15 -79.1246 16 -75.8173 17 -78.6081 18 -76.3433 19 -78.6081 20 -76.3434 21 -78.8126 22 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0.283E-04 0.129E-02 -.352E+02 0.194E+01 -.197E+02 0.413E+02 -.229E+01 0.150E+02 -.611E+01 0.315E+00 0.453E+01 -.622E-04 0.108E-04 -.111E-02 -.686E+02 -.117E+01 -.229E+03 0.753E+02 0.910E+00 0.234E+03 -.673E+01 0.250E+00 -.463E+01 0.363E-03 0.311E-04 0.129E-02 -.352E+02 0.194E+01 -.197E+02 0.413E+02 -.229E+01 0.150E+02 -.611E+01 0.315E+00 0.453E+01 -.674E-04 0.284E-04 -.981E-03 ----------------------------------------------------------------------------------------------- -.476E+02 -.456E+02 -.266E+02 0.213E-13 0.263E-12 0.135E-11 0.477E+02 0.457E+02 0.269E+02 0.529E-03 -.293E-02 -.308E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.05998 -0.06136 15.15839 -0.066223 -0.032803 0.135220 3.54525 4.88893 15.15839 -0.066223 -0.032803 0.135220 6.77699 8.99741 21.05665 -0.011858 -0.004729 0.080631 3.17176 4.04711 21.05665 -0.011858 -0.004729 0.080631 3.21751 8.15422 18.42281 0.011342 -0.108674 0.254997 4.02210 1.83196 12.44088 0.022756 0.063485 0.085032 6.82274 3.20392 18.42281 0.011342 -0.108674 0.254997 0.41687 6.78225 12.44088 0.022756 0.063485 0.085032 0.75152 2.26736 18.75655 0.053945 -0.121555 -0.122819 6.60977 7.82704 12.21090 0.016539 -0.109404 -0.045347 4.35675 7.21766 18.75655 0.053945 -0.121555 -0.122819 3.00454 2.87674 12.21090 0.016539 -0.109404 -0.045347 3.14235 9.15548 19.56807 -0.069455 0.047141 0.101005 4.03468 0.77512 11.44699 -0.050654 0.050358 -0.059183 6.74758 4.20519 19.56807 -0.069455 0.047141 0.101005 0.42945 5.72542 11.44699 -0.050654 0.050358 -0.059183 3.50322 8.81870 17.15800 -0.080354 0.003663 0.000854 3.73759 1.19690 13.83910 -0.139358 -0.092799 -0.165761 7.10845 3.86841 17.15800 -0.080354 0.003663 0.000854 0.13235 6.14720 13.83910 -0.139358 -0.092799 -0.165761 1.96113 7.37594 18.44013 -0.008823 -0.004828 -0.145187 5.37846 2.48397 12.57338 -0.166919 -0.148492 0.081512 5.56636 2.42565 18.44013 -0.008823 -0.004828 -0.145187 1.77322 7.43427 12.57338 -0.166919 -0.148492 0.081512 1.47299 0.65880 16.40284 -0.005338 0.071750 -0.096473 5.48192 9.13294 14.21947 -0.092351 -0.030984 0.073333 5.07823 5.60910 16.40284 -0.005338 0.071750 -0.096473 1.87669 4.18265 14.21947 -0.092351 -0.030984 0.073333 2.45271 4.96479 17.00337 0.048721 0.015167 0.172264 4.94082 4.88495 13.71130 -0.011761 -0.095372 0.053035 6.05794 0.01450 17.00337 0.048721 0.015167 0.172264 1.33558 9.83524 13.71130 -0.011761 -0.095372 0.053035 0.20733 7.81334 15.81636 0.117103 0.122058 -0.075659 6.50777 1.93943 14.88592 0.127991 -0.198659 -0.097726 3.81257 2.86304 15.81636 0.117103 0.122058 -0.075659 2.90253 6.88973 14.88592 0.127991 -0.198659 -0.097726 1.02933 0.42056 20.50526 0.029911 -0.041957 -0.048081 1.04740 7.79985 22.06624 -0.065400 0.047612 -0.059920 4.63456 5.37086 20.50526 0.029911 -0.041957 -0.048081 4.65263 2.84955 22.06624 -0.065400 0.047612 -0.059920 1.56025 5.18890 20.72779 0.072203 -0.070723 0.151656 1.93849 2.51561 22.00510 0.002033 0.037363 0.062949 5.16549 0.23860 20.72779 0.072203 -0.070723 0.151656 5.54373 7.46590 22.00510 0.002033 0.037363 0.062949 3.17356 5.18795 23.01547 0.025633 0.045850 0.059816 3.20119 2.79510 19.51905 0.107184 0.068329 0.035974 6.77880 0.23765 23.01547 0.025633 0.045850 0.059816 6.80642 7.74540 19.51905 0.107184 0.068329 0.035974 1.34676 1.23395 17.17737 -0.046842 0.057510 0.043034 5.75948 8.62379 13.40071 -0.033633 0.026061 -0.088255 4.95200 6.18424 17.17737 -0.046842 0.057510 0.043034 2.15424 3.67350 13.40071 -0.033633 0.026061 -0.088255 2.34120 0.21969 16.49261 0.032405 -0.035523 0.006537 4.81342 9.83867 13.95926 0.019399 -0.125389 0.037993 5.94644 5.16999 16.49261 0.032405 -0.035523 0.006537 1.20818 4.88838 13.95926 0.019399 -0.125389 0.037993 1.63516 4.44019 16.88668 -0.170786 -0.006121 -0.037773 5.81304 5.36337 13.76577 -0.019637 0.081094 -0.044728 5.24039 9.39049 16.88668 -0.170786 -0.006121 -0.037773 2.20781 0.41307 13.76577 -0.019637 0.081094 -0.044728 2.16320 5.82974 17.35891 -0.053936 0.015986 -0.040357 5.07803 4.11637 13.09524 0.002494 0.050668 0.045508 5.76843 0.87944 17.35891 -0.053936 0.015986 -0.040357 1.47279 9.06667 13.09524 0.002494 0.050668 0.045508 1.14533 7.71206 16.05916 0.156912 -0.066899 -0.073963 6.10072 2.06014 13.95743 0.039722 0.195110 0.079181 4.75056 2.76176 16.05916 0.156912 -0.066899 -0.073963 2.49548 7.01043 13.95743 0.039722 0.195110 0.079181 0.12103 7.16678 15.02376 -0.020378 0.052055 0.112395 0.02379 2.58734 14.92862 0.152238 0.100852 -0.095922 3.72626 2.21648 15.02376 -0.020378 0.052055 0.112395 3.62903 7.53763 14.92862 0.152238 0.100852 -0.095922 0.74918 1.06632 19.76433 0.021325 0.102714 0.011282 0.58309 7.23538 22.71438 0.012444 -0.070960 -0.017356 4.35441 6.01661 19.76433 0.021325 0.102714 0.011282 4.18832 2.28509 22.71438 0.012444 -0.070960 -0.017356 1.84045 9.84516 20.10429 0.044280 -0.008362 -0.025003 1.92333 8.00937 22.43270 0.156846 0.050302 0.028239 5.44569 4.89486 20.10429 0.044280 -0.008362 -0.025003 5.52856 3.05907 22.43270 0.156846 0.050302 0.028239 0.79699 4.81369 20.16076 -0.094005 0.066358 -0.017241 1.10644 2.87968 22.35674 -0.056927 -0.015631 0.026798 4.40223 -0.13661 20.16076 -0.094005 0.066358 -0.017241 4.71168 7.82997 22.35674 -0.056927 -0.015631 0.026798 1.56119 6.15614 20.61089 -0.014529 -0.024452 -0.162491 1.66180 1.72184 21.44544 0.017571 0.037475 -0.021175 5.16643 1.20585 20.61089 -0.014529 -0.024452 -0.162491 5.26704 6.67213 21.44544 0.017571 0.037475 -0.021175 2.40641 5.08046 23.61191 -0.007285 -0.010295 -0.011314 2.35904 2.67260 19.00258 0.051578 0.059622 -0.032213 6.01164 0.13016 23.61191 -0.007285 -0.010295 -0.011314 5.96428 7.62290 19.00258 0.051578 0.059622 -0.032213 0.35866 0.19890 23.59149 -0.038579 -0.021604 -0.052418 0.38872 7.70704 18.91948 -0.017543 -0.022367 -0.102880 3.96389 5.14919 23.59149 -0.038579 -0.021604 -0.052418 3.99396 2.75675 18.91948 -0.017543 -0.022367 -0.102880 ----------------------------------------------------------------------------------- total drift: 0.015340 0.089738 0.005196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1448807261 eV energy without entropy= -502.0979781790 energy(sigma->0) = -502.12142945 d Force = 0.4777204E-01[ 0.278E-01, 0.677E-01] d Energy = 0.4749454E-01 0.278E-03 d Force = 0.4093323E+01[ 0.425E+01, 0.394E+01] d Ewald = 0.4092589E+01 0.735E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.047495 1 .order -0.047772 -0.067737 -0.027807 (g-gl).g = 0.168E+00 g.g = 0.191E+00 gl.gl = 0.335E+00 g(Force) = 0.191E+00 g(Stress)= 0.000E+00 ortho =-0.539E-03 gamma = 0.50208 trial = 0.35513 opt step = 0.62193 (harmonic = 0.60245) maximal distance =0.01965494 next E = -502.155208 (d E = -0.05782) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3358591E-02 (-0.6279163E+00) number of electron 320.0000022 magnetization augmentation part 24.2762035 magnetization free energy = -0.497093191696E+03 energy without entropy= -0.497047118345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1237047E-01 (-0.1328404E-01) number of electron 320.0000022 magnetization augmentation part 24.2953271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 1.0198 free energy = -0.497105562164E+03 energy without entropy= -0.497064620316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.6950060E-01 (-0.3129542E-02) number of electron 320.0000021 magnetization augmentation part 24.0758447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5927 1.1204 0.0649 free energy = -0.497175062766E+03 energy without entropy= -0.497125225391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.7071022E-01 (-0.1359341E-01) number of electron 320.0000022 magnetization augmentation part 24.2850822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5796 1.1987 0.4820 0.0580 free energy = -0.497104352549E+03 energy without entropy= -0.497062084447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.7614626E-02 (-0.8015179E-02) number of electron 320.0000022 magnetization augmentation part 24.3081726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8632 2.3191 0.9735 0.0588 0.1016 free energy = -0.497111967175E+03 energy without entropy= -0.497080697708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7754571E-02 (-0.4772245E-03) number of electron 320.0000022 magnetization augmentation part 24.2854610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 2.2276 0.9885 0.9885 0.0588 0.1048 free energy = -0.497104212604E+03 energy without entropy= -0.497061668278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1488198E-03 (-0.2118804E-03) number of electron 320.0000022 magnetization augmentation part 24.2776225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 2.2622 1.1734 1.1734 0.7415 0.0588 0.1049 free energy = -0.497104063784E+03 energy without entropy= -0.497058743743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3682711E-04 (-0.4729010E-04) number of electron 320.0000022 magnetization augmentation part 24.2788898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 2.5114 1.1733 1.1733 0.9239 0.9239 0.0588 0.1049 free energy = -0.497104026957E+03 energy without entropy= -0.497058921294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1389658E-04 (-0.2119488E-04) number of electron 320.0000022 magnetization augmentation part 24.2749593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 2.6887 1.4269 1.1759 0.9809 0.9809 0.7378 0.0588 0.1049 free energy = -0.497104040853E+03 energy without entropy= -0.497057721145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1647175E-04 (-0.2507176E-04) number of electron 320.0000022 magnetization augmentation part 24.2778036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 2.6131 1.7291 1.1491 1.0373 1.0373 0.7944 0.7944 0.0588 0.1049 free energy = -0.497104024382E+03 energy without entropy= -0.497058602253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3136040E-05 (-0.4293976E-05) number of electron 320.0000022 magnetization augmentation part 24.2778036 magnetization free energy = -0.497104021246E+03 energy without entropy= -0.497058187800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 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----------------------------------------------------------------------------------- -0.06247 -0.06238 15.15846 -0.067079 -0.036377 0.144870 3.54276 4.88791 15.15846 -0.067079 -0.036377 0.144870 6.77814 9.00060 21.05515 -0.024758 0.000431 0.085805 3.17290 4.05030 21.05515 -0.024758 0.000431 0.085805 3.21887 8.15360 18.42300 -0.086973 -0.088454 0.554709 4.02319 1.83150 12.43912 -0.106685 0.145470 0.243765 6.82410 3.20331 18.42300 -0.086973 -0.088454 0.554709 0.41795 6.78180 12.43912 -0.106685 0.145470 0.243765 0.75441 2.26800 18.75664 0.049824 -0.113126 -0.132110 6.60893 7.83113 12.21117 0.150269 -0.233314 -0.027705 4.35964 7.21830 18.75664 0.049824 -0.113126 -0.132110 3.00370 2.88083 12.21117 0.150269 -0.233314 -0.027705 3.14020 9.15415 19.57576 -0.030556 -0.066580 -0.037208 4.03286 0.77419 11.44689 -0.045408 0.065342 -0.056529 6.74543 4.20386 19.57576 -0.030556 -0.066580 -0.037208 0.42762 5.72449 11.44689 -0.045408 0.065342 -0.056529 3.50020 8.82012 17.16285 -0.035392 0.081990 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0.073692 0.035187 0.58211 7.23993 22.71245 0.024737 -0.054663 -0.048324 4.35441 6.02104 19.76423 0.046135 0.073692 0.035187 4.18735 2.28964 22.71245 0.024737 -0.054663 -0.048324 1.83721 9.84679 20.10576 0.147248 -0.064564 -0.078055 1.92419 8.00939 22.43229 0.178248 0.057529 0.023934 5.44245 4.89649 20.10576 0.147248 -0.064564 -0.078055 5.52943 3.05909 22.43229 0.178248 0.057529 0.023934 0.79293 4.81165 20.16893 -0.137814 0.036591 -0.052928 1.10926 2.87733 22.35338 -0.040413 -0.020487 0.020943 4.39817 -0.13864 20.16893 -0.137814 0.036591 -0.052928 4.71450 7.82762 22.35338 -0.040413 -0.020487 0.020943 1.56244 6.15172 20.60054 -0.010451 0.125142 -0.181276 1.66615 1.72032 21.44299 0.021033 0.038009 -0.023385 5.16768 1.20142 20.60054 -0.010451 0.125142 -0.181276 5.27138 6.67061 21.44299 0.021033 0.038009 -0.023385 2.40565 5.07629 23.61207 -0.012478 -0.011912 0.016467 2.35931 2.67364 19.00254 0.112428 0.074594 0.026211 6.01089 0.12599 23.61207 -0.012478 -0.011912 0.016467 5.96455 7.62394 19.00254 0.112428 0.074594 0.026211 0.36032 0.19784 23.59000 -0.077268 -0.021797 -0.056088 0.39032 7.70652 18.91602 -0.113018 -0.006867 0.003323 3.96555 5.14813 23.59000 -0.077268 -0.021797 -0.056088 3.99556 2.75623 18.91602 -0.113018 -0.006867 0.003323 ----------------------------------------------------------------------------------- total drift: -0.010704 0.051538 -0.018908 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1547350798 eV energy without entropy= -502.1089016340 energy(sigma->0) = -502.13181836 d Force = 0.9885228E-02[-0.112E-02, 0.209E-01] d Energy = 0.9854354E-02 0.309E-04 d Force = 0.3285195E+01[ 0.338E+01, 0.319E+01] d Ewald = 0.3284917E+01 0.278E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2719150E-01 (-0.1029348E+01) number of electron 320.0000021 magnetization augmentation part 24.2587469 magnetization free energy = -0.497131215886E+03 energy without entropy= -0.497085027539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1891974E-01 (-0.2043687E-01) number of electron 320.0000021 magnetization augmentation part 24.2873955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 0.8348 free energy = -0.497150135629E+03 energy without entropy= -0.497112160675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.7034344E-01 (-0.1407002E-02) number of electron 320.0000021 magnetization augmentation part 24.0543356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5618 1.0531 0.0704 free energy = -0.497220479067E+03 energy without entropy= -0.497163044999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.7252210E-01 (-0.1610328E-01) number of electron 320.0000021 magnetization augmentation part 24.2789118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 1.2837 0.9479 0.0644 free energy = -0.497147956963E+03 energy without entropy= -0.497108084452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1412972E-01 (-0.6359887E-02) number of electron 320.0000021 magnetization augmentation part 24.2520740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7430 1.7899 1.0069 0.0637 0.1116 free energy = -0.497162086682E+03 energy without entropy= -0.497121208740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1402418E-01 (-0.1468252E-02) number of electron 320.0000021 magnetization augmentation part 24.2643819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 2.2309 0.9680 0.9680 0.0637 0.1116 free energy = -0.497148062497E+03 energy without entropy= -0.497103452526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6705120E-04 (-0.7302499E-04) number of electron 320.0000021 magnetization augmentation part 24.2658148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 2.3229 1.0427 1.0427 0.8008 0.0638 0.1116 free energy = -0.497148129548E+03 energy without entropy= -0.497103734565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1045722E-04 (-0.9537805E-05) number of electron 320.0000021 magnetization augmentation part 24.2640068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 2.4394 1.2123 1.2123 0.8903 0.8903 0.0638 0.1116 free energy = -0.497148119091E+03 energy without entropy= -0.497103131512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1983317E-06 (-0.3207853E-05) number of electron 320.0000021 magnetization augmentation part 24.2640068 magnetization free energy = -0.497148118893E+03 energy without entropy= -0.497102540007E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1978 2 -41.1979 3 -44.3694 4 -44.3694 5 -99.2462 6 -96.2640 7 -99.2462 8 -96.2648 9 -79.1029 10 -76.0360 11 -79.1029 12 -76.0347 13 -79.1269 14 -75.8026 15 -79.1269 16 -75.8040 17 -78.5953 18 -76.3020 19 -78.5953 20 -76.3023 21 -78.8247 22 -76.2454 23 -78.8247 24 -76.2466 25 -78.1242 26 -76.8381 27 -78.1242 28 -76.8381 29 -78.0314 30 -76.6684 31 -78.0314 32 -76.6685 33 -77.1749 34 -77.3541 35 -77.1750 36 -77.3540 37 -80.1264 38 -81.6092 39 -80.1264 40 -81.6092 41 -80.0111 42 -80.8635 43 -80.0111 44 -80.8635 45 -81.6157 46 -79.4421 47 -81.6157 48 -79.4421 49 -42.0588 50 -39.8784 51 -42.0588 52 -39.8785 53 -41.7843 54 -39.9942 55 -41.7843 56 -39.9943 57 -41.6990 58 -39.9186 59 -41.6990 60 -39.9184 61 -41.8248 62 -39.9585 63 -41.8248 64 -39.9585 65 -41.2369 66 -39.9366 67 -41.2370 68 -39.9365 69 -39.8873 70 -41.2157 71 -39.8873 72 -41.2156 73 -42.8915 74 -45.2613 75 -42.8915 76 -45.2613 77 -42.9430 78 -45.4066 79 -42.9430 80 -45.4066 81 -42.6213 82 -44.9051 83 -42.6212 84 -44.9051 85 -43.9093 86 -43.6971 87 -43.9093 88 -43.6971 89 -45.3932 90 -42.6714 91 -45.3932 92 -42.6714 93 -45.3618 94 -42.5776 95 -45.3618 96 -42.5776 E-fermi : -2.1735 XC(G=0): -4.3969 alpha+bet : -3.1374 Fermi energy: -2.1734904402 k-point 1 : 0.0000 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0.349E-04 -.118E-03 -.343E+02 0.255E+01 -.187E+02 0.401E+02 -.293E+01 0.142E+02 -.596E+01 0.375E+00 0.453E+01 -.548E-04 0.885E-04 -.326E-02 -.691E+02 -.617E+00 -.229E+03 0.759E+02 0.285E+00 0.233E+03 -.681E+01 0.320E+00 -.458E+01 0.701E-03 0.200E-04 -.117E-03 -.343E+02 0.255E+01 -.187E+02 0.401E+02 -.293E+01 0.142E+02 -.596E+01 0.375E+00 0.453E+01 -.416E-04 -.685E-05 -.368E-02 ----------------------------------------------------------------------------------------------- -.478E+02 -.436E+02 -.223E+02 0.213E-12 0.164E-12 -.826E-12 0.477E+02 0.436E+02 0.231E+02 -.615E-03 -.136E-01 -.920E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.06654 -0.06418 15.16070 -0.050760 -0.038617 0.136970 3.53870 4.88612 15.16070 -0.050760 -0.038617 0.136970 6.77918 9.00453 21.05457 -0.021262 -0.007298 0.098757 3.17395 4.05423 21.05457 -0.021262 -0.007298 0.098757 3.21925 8.15153 18.43144 -0.043493 0.070341 0.173133 4.02295 1.83309 12.44057 -0.148007 -0.031730 0.174809 6.82449 3.20124 18.43144 -0.043493 0.070341 0.173133 0.41771 6.78338 12.44057 -0.148007 -0.031730 0.174809 0.75870 2.26711 18.75479 0.027941 -0.080102 -0.081495 6.61012 7.83271 12.21110 0.131514 -0.207721 -0.015871 4.36393 7.21741 18.75479 0.027941 -0.080102 -0.081495 3.00489 2.88241 12.21110 0.131514 -0.207721 -0.015871 3.13710 9.15153 19.58467 0.005497 -0.118676 -0.041770 4.02994 0.77401 11.44592 -0.032749 0.168897 0.030955 6.74234 4.20124 19.58467 0.005497 -0.118676 -0.041770 0.42471 5.72431 11.44592 -0.032749 0.168897 0.030955 3.49596 8.82309 17.16674 -0.046712 -0.016897 0.115231 3.73403 1.19228 13.84393 -0.125253 0.007350 -0.324037 7.10120 3.87280 17.16674 -0.046712 -0.016897 0.115231 0.12879 6.14258 13.84393 -0.125253 0.007350 -0.324037 1.96647 7.36843 18.44395 -0.020226 -0.035772 -0.081914 5.38067 2.48056 12.58035 -0.167905 -0.150779 0.084267 5.57170 2.41814 18.44395 -0.020226 -0.035772 -0.081914 1.77544 7.43085 12.58035 -0.167905 -0.150779 0.084267 1.47040 0.66155 16.39878 0.134225 0.087773 0.024876 5.46909 9.12342 14.22645 0.035856 -0.152687 -0.026112 5.07564 5.61185 16.39878 0.134225 0.087773 0.024876 1.86386 4.17312 14.22645 0.035856 -0.152687 -0.026112 2.45162 4.96147 17.00984 -0.098618 0.006388 0.164405 4.93970 4.88477 13.72138 0.085976 -0.095416 -0.008362 6.05685 0.01117 17.00984 -0.098618 0.006388 0.164405 1.33446 9.83506 13.72138 0.085976 -0.095416 -0.008362 0.21494 7.81886 15.81317 0.059050 0.079973 -0.070140 6.51879 1.93210 14.88784 0.042840 0.014901 -0.392209 3.82017 2.86857 15.81317 0.059050 0.079973 -0.070140 2.91355 6.88239 14.88784 0.042840 0.014901 -0.392209 1.03021 0.42599 20.50484 -0.129036 0.085506 -0.015713 1.04585 7.81502 22.06516 0.057542 0.032526 0.072177 4.63545 5.37628 20.50484 -0.129036 0.085506 -0.015713 4.65109 2.86473 22.06516 0.057542 0.032526 0.072177 1.55123 5.18756 20.74314 0.046298 -0.078120 0.113859 1.94730 2.51304 22.00169 -0.027576 0.022009 0.058540 5.15647 0.23726 20.74314 0.046298 -0.078120 0.113859 5.55253 7.46333 22.00169 -0.027576 0.022009 0.058540 3.17180 5.19382 23.02011 -0.001190 0.057761 -0.036291 3.20629 2.80264 19.52183 0.082889 -0.000122 -0.239036 6.77703 0.24352 23.02011 -0.001190 0.057761 -0.036291 6.81153 7.75294 19.52183 0.082889 -0.000122 -0.239036 1.34138 1.23607 17.17670 -0.021123 -0.024216 -0.059605 5.75485 8.62633 13.39901 -0.046284 0.044389 0.017192 4.94661 6.18636 17.17670 -0.021123 -0.024216 -0.059605 2.14962 3.67603 13.39901 -0.046284 0.044389 0.017192 2.34360 0.22440 16.48934 -0.127611 0.030067 0.002226 4.81124 9.83390 13.96339 -0.081911 -0.041028 0.031277 5.94884 5.17470 16.48934 -0.127611 0.030067 0.002226 1.20600 4.88360 13.96339 -0.081911 -0.041028 0.031277 1.63137 4.43486 16.89177 -0.052149 0.089922 -0.013025 5.81404 5.36437 13.77338 -0.072571 0.076192 -0.029338 5.23660 9.38516 16.89177 -0.052149 0.089922 -0.013025 2.20881 0.41408 13.77338 -0.072571 0.076192 -0.029338 2.16026 5.83326 17.35263 -0.035939 -0.074041 -0.064224 5.08230 4.12083 13.10162 -0.033590 0.042454 0.052280 5.76550 0.88296 17.35263 -0.035939 -0.074041 -0.064224 1.47706 9.07112 13.10162 -0.033590 0.042454 0.052280 1.15956 7.71335 16.02490 0.210088 -0.059269 -0.053849 6.08514 2.06174 13.96071 0.160617 0.113176 0.297548 4.76479 2.76306 16.02490 0.210088 -0.059269 -0.053849 2.47991 7.01204 13.96071 0.160617 0.113176 0.297548 0.10481 7.16604 15.02906 -0.002404 0.058115 0.081071 0.04618 2.57351 14.89542 0.069745 0.008076 -0.048707 3.71004 2.21575 15.02906 -0.002404 0.058115 0.081071 3.65142 7.52381 14.89542 0.069745 0.008076 -0.048707 0.74986 1.07729 19.76464 0.067122 0.044259 0.042899 0.58128 7.24472 22.70936 0.028275 -0.052386 -0.062560 4.35509 6.02759 19.76464 0.067122 0.044259 0.042899 4.18651 2.29443 22.70936 0.028275 -0.052386 -0.062560 1.83540 9.84783 20.10642 0.147790 -0.063622 -0.082419 1.92789 8.01026 22.43214 0.035281 0.027025 -0.044136 5.44064 4.89754 20.10642 0.147790 -0.063622 -0.082419 5.53312 3.05996 22.43214 0.035281 0.027025 -0.044136 0.78589 4.80968 20.17819 -0.076001 0.020164 -0.006932 1.11214 2.87413 22.34957 -0.044821 -0.015343 0.029272 4.39113 -0.14061 20.17819 -0.076001 0.020164 -0.006932 4.71737 7.82443 22.34957 -0.044821 -0.015343 0.029272 1.56382 6.14812 20.58512 0.011281 0.038703 -0.148148 1.67181 1.71900 21.43963 0.030656 0.058467 -0.001062 5.16906 1.19783 20.58512 0.011281 0.038703 -0.148148 5.27704 6.66930 21.43963 0.030656 0.058467 -0.001062 2.40454 5.07098 23.61252 0.014507 -0.008653 0.024641 2.36131 2.67602 19.00289 0.167932 0.087417 0.075829 6.00977 0.12069 23.61252 0.014507 -0.008653 0.024641 5.96654 7.62632 19.00289 0.167932 0.087417 0.075829 0.36122 0.19621 23.58734 -0.031638 -0.027856 0.007199 0.39062 7.70578 18.91180 -0.114094 0.008497 0.037542 3.96645 5.14650 23.58734 -0.031638 -0.027856 0.007199 3.99585 2.75549 18.91180 -0.114094 0.008497 0.037542 ----------------------------------------------------------------------------------- total drift: -0.044265 0.067083 -0.061316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.2003044211 eV energy without entropy= -502.1547255352 energy(sigma->0) = -502.17751498 d Force = 0.4534470E-01[ 0.345E-01, 0.562E-01] d Energy = 0.4556934E-01-0.225E-03 d Force = 0.9974510E+01[ 0.102E+02, 0.971E+01] d Ewald = 0.9975107E+01-0.597E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.045569 1 .order -0.045345 -0.056197 -0.034493 (g-gl).g = 0.205E+00 g.g = 0.188E+00 gl.gl = 0.191E+00 g(Force) = 0.188E+00 g(Stress)= 0.000E+00 ortho =-0.420E-02 gamma = 1.07149 trial = 0.30654 opt step = 0.73088 (harmonic = 0.79371) maximal distance =0.03328442 next E = -502.224774 (d E = -0.07004) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8194187E-02 (-0.1970058E+01) number of electron 320.0000010 magnetization augmentation part 24.2351926 magnetization free energy = -0.497139924904E+03 energy without entropy= -0.497093633504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3778690E-01 (-0.3972922E-01) number of electron 320.0000010 magnetization augmentation part 24.2820335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7482 0.7482 free energy = -0.497177711802E+03 energy without entropy= -0.497146184970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1285141E+00 (-0.6533089E-02) number of electron 320.0000009 magnetization augmentation part 24.0213667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5548 1.0301 0.0796 free energy = -0.497306225860E+03 energy without entropy= -0.497263513529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1236460E+00 (-0.3434669E-01) number of electron 320.0000010 magnetization augmentation part 24.2121859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4263 1.0604 0.1446 0.0738 free energy = -0.497182579870E+03 energy without entropy= -0.497136744409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.6070176E-02 (-0.1274374E-01) number of electron 320.0000010 magnetization augmentation part 24.2752048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 1.7361 0.9932 0.0783 0.0783 free energy = -0.497176509694E+03 energy without entropy= -0.497145068631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3768930E-02 (-0.4184151E-03) number of electron 320.0000010 magnetization augmentation part 24.2538677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 2.2834 0.9644 0.9644 0.0786 0.0786 free energy = -0.497172740764E+03 energy without entropy= -0.497132572765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3095763E-03 (-0.2325269E-03) number of electron 320.0000010 magnetization augmentation part 24.2407662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9197 2.3452 1.0998 1.0998 0.8164 0.0786 0.0786 free energy = -0.497172431188E+03 energy without entropy= -0.497127480845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1846149E-04 (-0.3541308E-04) number of electron 320.0000010 magnetization augmentation part 24.2415646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 2.4776 1.0910 1.0910 1.0260 1.0260 0.0786 0.0786 free energy = -0.497172412727E+03 energy without entropy= -0.497127461149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9285672E-05 (-0.4878618E-05) number of electron 320.0000010 magnetization augmentation part 24.2415646 magnetization free energy = -0.497172422012E+03 energy without entropy= -0.497127121188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1927 2 -41.1926 3 -44.3673 4 -44.3673 5 -99.2747 6 -96.2611 7 -99.2747 8 -96.2621 9 -79.1607 10 -76.0410 11 -79.1608 12 -76.0396 13 -79.1907 14 -75.7747 15 -79.1907 16 -75.7765 17 -78.5479 18 -76.2902 19 -78.5479 20 -76.2905 21 -78.8599 22 -76.2560 23 -78.8599 24 -76.2574 25 -78.1061 26 -76.8600 27 -78.1061 28 -76.8600 29 -78.0351 30 -76.6621 31 -78.0351 32 -76.6622 33 -77.1942 34 -77.3476 35 -77.1941 36 -77.3477 37 -80.1377 38 -81.5885 39 -80.1377 40 -81.5885 41 -80.0232 42 -80.8593 43 -80.0232 44 -80.8593 45 -81.6038 46 -79.4555 47 -81.6038 48 -79.4555 49 -42.0165 50 -39.8695 51 -42.0165 52 -39.8693 53 -41.7540 54 -40.0294 55 -41.7540 56 -40.0294 57 -41.6437 58 -39.8815 59 -41.6437 60 -39.8815 61 -41.8403 62 -39.9949 63 -41.8403 64 -39.9951 65 -41.2011 66 -39.9049 67 -41.2010 68 -39.9051 69 -39.9185 70 -41.1077 71 -39.9184 72 -41.1078 73 -42.8920 74 -45.2370 75 -42.8920 76 -45.2370 77 -42.9748 78 -45.3329 79 -42.9748 80 -45.3329 81 -42.6154 82 -44.9048 83 -42.6154 84 -44.9048 85 -43.8694 86 -43.6828 87 -43.8694 88 -43.6828 89 -45.3817 90 -42.6633 91 -45.3817 92 -42.6633 93 -45.3819 94 -42.5883 95 -45.3819 96 -42.5883 E-fermi : -2.1630 XC(G=0): -4.4009 alpha+bet : -3.1374 Fermi energy: -2.1629833730 k-point 1 : 0.0000 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-.793E-02 -.696E+02 -.134E+00 -.229E+03 0.766E+02 -.270E+00 0.233E+03 -.690E+01 0.381E+00 -.456E+01 0.140E-02 0.795E-04 -.385E-03 -.339E+02 0.309E+01 -.177E+02 0.397E+02 -.350E+01 0.132E+02 -.591E+01 0.428E+00 0.457E+01 -.188E-03 0.293E-03 -.740E-02 -.696E+02 -.134E+00 -.229E+03 0.766E+02 -.270E+00 0.233E+03 -.690E+01 0.381E+00 -.456E+01 0.140E-02 0.564E-04 -.384E-03 -.339E+02 0.309E+01 -.177E+02 0.397E+02 -.350E+01 0.132E+02 -.591E+01 0.428E+00 0.457E+01 -.162E-03 0.135E-03 -.813E-02 ----------------------------------------------------------------------------------------------- -.482E+02 -.414E+02 -.163E+02 0.178E-12 -.435E-12 -.597E-11 0.481E+02 0.415E+02 0.183E+02 -.101E-02 -.339E-01 -.206E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07216 -0.06666 15.16379 -0.023683 -0.043249 0.125281 3.53307 4.88364 15.16379 -0.023683 -0.043249 0.125281 6.78063 9.00997 21.05378 -0.018692 -0.015644 0.120323 3.17539 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----------------------------------------------------------------------------------- total drift: -0.062990 0.063680 -0.057033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.2265635342 eV energy without entropy= -502.1812627104 energy(sigma->0) = -502.20391312 d Force = 0.2592385E-01[ 0.410E-02, 0.477E-01] d Energy = 0.2625911E-01-0.335E-03 d Force = 0.1468179E+02[ 0.152E+02, 0.142E+02] d Ewald = 0.1468369E+02-0.190E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3285964E-01 (-0.1113597E+01) number of electron 319.9999993 magnetization augmentation part 24.2730440 magnetization free energy = -0.497205272363E+03 energy without entropy= -0.497166349711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1263808E+00 (-0.2373791E-01) number of electron 319.9999992 magnetization augmentation part 24.0292517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1294 0.1294 free energy = -0.497331653117E+03 energy without entropy= -0.497276576464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1005364E+00 (-0.3025521E-01) number of electron 319.9999993 magnetization augmentation part 24.3009973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5601 1.0359 0.0842 free energy = -0.497231116723E+03 energy without entropy= -0.497206466521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5798926E-02 (-0.1681266E-02) number of electron 319.9999993 magnetization augmentation part 24.2698547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4693 1.0639 0.0847 0.2592 free energy = -0.497225317797E+03 energy without entropy= -0.497187903405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.3002238E-02 (-0.9785924E-02) number of electron 319.9999992 magnetization augmentation part 24.2567120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7956 2.0257 0.9845 0.0861 0.0861 free energy = -0.497228320035E+03 energy without entropy= -0.497188388091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5740172E-02 (-0.1337465E-02) number of electron 319.9999992 magnetization augmentation part 24.2486420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 2.1994 0.9203 0.9203 0.0859 0.0859 free energy = -0.497222579863E+03 energy without entropy= -0.497175896337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1401065E-04 (-0.7139340E-04) number of electron 319.9999992 magnetization augmentation part 24.2540298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 2.2837 1.0745 1.0745 0.7835 0.0859 0.0859 free energy = -0.497222565853E+03 energy without entropy= -0.497177564559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1305370E-04 (-0.6954123E-05) number of electron 319.9999992 magnetization augmentation part 24.2536402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 2.4628 1.2896 1.2896 0.8571 0.8571 0.0859 0.0859 free energy = -0.497222552799E+03 energy without entropy= -0.497177554886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5218950E-05 (-0.1921706E-05) number of electron 319.9999992 magnetization augmentation part 24.2536402 magnetization free energy = -0.497222547580E+03 energy without entropy= -0.497178148387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2266 2 -41.2266 3 -44.3750 4 -44.3750 5 -99.2892 6 -96.2502 7 -99.2892 8 -96.2503 9 -79.1545 10 -76.0302 11 -79.1545 12 -76.0301 13 -79.2307 14 -75.7604 15 -79.2307 16 -75.7606 17 -78.5866 18 -76.3098 19 -78.5866 20 -76.3100 21 -78.8527 22 -76.2323 23 -78.8527 24 -76.2325 25 -78.1316 26 -76.8957 27 -78.1315 28 -76.8957 29 -78.0744 30 -76.6723 31 -78.0745 32 -76.6723 33 -77.2401 34 -77.3825 35 -77.2402 36 -77.3825 37 -80.1325 38 -81.5753 39 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78448.63763 78167.31354-84777.34777 -149.24028 877.29552 337.62605 Hartree 83170.81036 83350.02675-77356.81099 -123.83967 459.46974 211.56799 E(xc) -1467.51413 -1470.76745 -1471.63215 -0.26708 2.36440 0.64030 Local ************************157805.36363 277.96365 -1240.69967 -520.33459 n-local -842.49208 -841.38731 -849.75281 1.52623 4.39994 0.43604 augment 202.83101 214.82546 217.55616 -0.48643 -6.31482 -1.83261 Kinetic 6004.38286 6172.93746 6221.28829 -6.68632 -94.94905 -25.69272 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.32258 -6.92023 -5.94705 -0.04039 0.26730 -0.00232 ------------------------------------------------------------------------------------- Total 2.05776 -1.39649 -4.54404 -1.07029 1.83337 2.40813 in kB 1.77627 -1.20545 -3.92242 -0.92388 1.58257 2.07870 external pressure = -1.12 kB Pullay stress = 0.00 kB VOLUME and 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-.228E+03 0.765E+02 -.696E+00 0.233E+03 -.689E+01 0.426E+00 -.452E+01 -.773E-03 0.519E-04 -.540E-03 -.343E+02 0.340E+01 -.171E+02 0.402E+02 -.385E+01 0.124E+02 -.598E+01 0.463E+00 0.465E+01 -.270E-03 -.193E-04 0.522E-02 ----------------------------------------------------------------------------------------------- -.476E+02 -.392E+02 -.184E+02 0.142E-13 -.428E-12 -.347E-11 0.475E+02 0.392E+02 0.166E+02 0.272E-02 0.147E-01 0.176E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07607 -0.06873 15.16715 0.003539 -0.036527 0.094757 3.52917 4.88156 15.16715 0.003539 -0.036527 0.094757 6.78137 9.01334 21.05455 -0.012634 -0.029561 0.110540 3.17613 4.06304 21.05455 -0.012634 -0.029561 0.110540 3.22025 8.14990 18.44707 -0.037053 0.016352 -0.225809 4.02016 1.83380 12.44476 -0.110612 -0.195864 0.011597 6.82548 3.19960 18.44707 -0.037053 0.016352 -0.225809 0.41493 6.78410 12.44476 -0.110612 -0.195864 0.011597 0.76844 2.26469 18.75057 -0.078502 0.057553 0.001126 6.61399 7.83459 12.21100 0.036780 -0.092615 0.024495 4.37368 7.21499 18.75057 -0.078502 0.057553 0.001126 3.00876 2.88429 12.21100 0.036780 -0.092615 0.024495 3.13055 9.14346 19.60449 0.053119 -0.173677 -0.028517 4.02318 0.77685 11.44522 0.000023 0.211351 0.077598 6.73578 4.19317 19.60449 0.053119 -0.173677 -0.028517 0.41794 5.72714 11.44522 0.000023 0.211351 0.077598 3.48564 8.82826 17.18042 -0.013129 -0.029068 0.278998 3.72635 1.18672 13.84160 -0.139067 0.014382 -0.196283 7.09087 3.87797 17.18042 -0.013129 -0.029068 0.278998 0.12112 6.13701 13.84160 -0.139067 0.014382 -0.196283 1.97268 7.35807 18.44665 -0.013427 -0.034616 0.040186 5.37922 2.47227 12.59133 -0.122857 -0.111228 0.095125 5.57792 2.40778 18.44665 -0.013427 -0.034616 0.040186 1.77399 7.42257 12.59133 -0.122857 -0.111228 0.095125 1.47060 0.66726 16.39437 0.061354 0.129827 0.034965 5.45389 9.10748 14.23459 0.059966 -0.117589 -0.082098 5.07583 5.61756 16.39437 0.061354 0.129827 0.034965 1.84866 4.15718 14.23459 0.059966 -0.117589 -0.082098 2.44783 4.95750 17.02232 -0.156219 -0.130911 0.062453 4.94049 4.88201 13.73398 0.096755 0.017147 0.068655 6.05307 0.00721 17.02232 -0.156219 -0.130911 0.062453 1.33525 9.83231 13.73398 0.096755 0.017147 0.068655 0.22623 7.82781 15.80731 0.238779 -0.016818 -0.002325 6.53379 1.92301 14.87992 0.221049 0.255941 -0.275450 3.83146 2.87751 15.80731 0.238779 -0.016818 -0.002325 2.92855 6.87330 14.87992 0.221049 0.255941 -0.275450 1.02800 0.43506 20.50383 -0.053714 0.042808 -0.015004 1.04530 7.83501 22.06567 0.159744 0.029809 0.165367 4.63323 5.38536 20.50383 -0.053714 0.042808 -0.015004 4.65054 2.88471 22.06567 0.159744 0.029809 0.165367 1.54112 5.18426 20.76519 -0.116415 0.163239 -0.102339 1.95754 2.51046 21.99890 -0.046616 0.012245 0.023209 5.14636 0.23396 20.76519 -0.116415 0.163239 -0.102339 5.56278 7.46076 21.99890 -0.046616 0.012245 0.023209 3.16950 5.20266 23.02507 -0.061473 0.059143 -0.107592 3.21505 2.81213 19.51916 -0.009114 -0.020102 -0.187500 6.77474 0.25237 23.02507 -0.061473 0.059143 -0.107592 6.82029 7.76243 19.51916 -0.009114 -0.020102 -0.187500 1.33404 1.23815 17.17433 0.005708 -0.044096 -0.070200 5.74781 8.63065 13.39732 -0.025286 0.001317 0.043534 4.93928 6.18845 17.17433 0.005708 -0.044096 -0.070200 2.14257 3.68036 13.39732 -0.025286 0.001317 0.043534 2.34333 0.23111 16.48526 -0.111916 0.010388 0.030945 4.80640 9.82680 13.96940 -0.116826 -0.032079 0.046718 5.94857 5.18141 16.48526 -0.111916 0.010388 0.030945 1.20116 4.87651 13.96940 -0.116826 -0.032079 0.046718 1.62514 4.43041 16.89783 0.036139 0.167474 0.019819 5.81346 5.36762 13.78221 -0.102077 0.067382 -0.027239 5.23038 9.38070 16.89783 0.036139 0.167474 0.019819 2.20823 0.41733 13.78221 -0.102077 0.067382 -0.027239 2.15566 5.83572 17.34302 -0.063174 -0.017167 -0.016608 5.08682 4.12755 13.11099 -0.039166 -0.087530 -0.047930 5.76089 0.88543 17.34302 -0.063174 -0.017167 -0.016608 1.48159 9.07784 13.11099 -0.039166 -0.087530 -0.047930 1.18267 7.71347 15.98033 0.031022 -0.015816 -0.078916 6.06975 2.06672 13.97260 0.149520 0.055355 0.152923 4.78790 2.76318 15.98033 0.031022 -0.015816 -0.078916 2.46452 7.01701 13.97260 0.149520 0.055355 0.152923 0.08433 7.16668 15.03793 0.014114 0.065743 0.029985 0.07613 2.55634 14.85243 -0.122225 -0.165593 0.002428 3.68956 2.21639 15.03793 0.014114 0.065743 0.029985 3.68137 7.50664 14.85243 -0.122225 -0.165593 0.002428 0.75243 1.09228 19.76613 0.082474 0.027069 0.009323 0.57973 7.25515 22.70142 0.050632 -0.043036 -0.090383 4.35767 6.04257 19.76613 0.082474 0.027069 0.009323 4.18496 2.30485 22.70142 0.050632 -0.043036 -0.090383 1.83285 9.84956 20.10696 0.057687 -0.009006 -0.049169 1.93460 8.01214 22.43033 -0.070699 0.004223 -0.097984 5.43808 4.89927 20.10696 0.057687 -0.009006 -0.049169 5.53984 3.06184 22.43033 -0.070699 0.004223 -0.097984 0.76987 4.80517 20.19996 0.048893 -0.014721 0.089460 1.11815 2.86675 22.34128 -0.047817 -0.008202 0.042453 4.37511 -0.14513 20.19996 0.048893 -0.014721 0.089460 4.72339 7.81704 22.34128 -0.047817 -0.008202 0.042453 1.56737 6.13860 20.54899 0.053403 -0.145001 -0.061547 1.68520 1.71693 21.43226 0.035466 0.079771 0.030544 5.17260 1.18830 20.54899 0.053403 -0.145001 -0.061547 5.29043 6.66723 21.43226 0.035466 0.079771 0.030544 2.40259 5.05883 23.61386 0.066731 -0.000155 0.032665 2.36846 2.68259 19.00519 0.134625 0.086125 0.068390 6.00783 0.10854 23.61386 0.066731 -0.000155 0.032665 5.97370 7.63289 19.00519 0.134625 0.086125 0.068390 0.36361 0.19208 23.58224 -0.020209 -0.036127 0.066341 0.39002 7.70442 18.90310 -0.007295 0.032463 0.008294 3.96884 5.14238 23.58224 -0.020209 -0.036127 0.066341 3.99526 2.75413 18.90310 -0.007295 0.032463 0.008294 ----------------------------------------------------------------------------------- total drift: -0.051409 -0.010363 -0.010067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.2767602504 eV energy without entropy= -502.2323610570 energy(sigma->0) = -502.25456065 d Force = 0.5013811E-01[ 0.398E-01, 0.605E-01] d Energy = 0.5019672E-01-0.586E-04 d Force =-0.5566346E+01[-0.533E+01,-0.580E+01] d Ewald =-0.5566546E+01 0.200E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050197 1 .order -0.050138 -0.060463 -0.039814 (g-gl).g = 0.233E+00 g.g = 0.261E+00 gl.gl = 0.188E+00 g(Force) = 0.261E+00 g(Stress)= 0.000E+00 ortho = 0.966E-02 gamma = 1.24256 trial = 0.22186 opt step = 0.64963 (harmonic = 0.64963) maximal distance =0.03110536 next E = -502.315084 (d E = -0.08852) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2619224E-01 (-0.4129943E+01) number of electron 319.9999980 magnetization augmentation part 24.3087337 magnetization free energy = -0.497196360554E+03 energy without entropy= -0.497162537325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3011188E+00 (-0.8696557E-01) number of electron 319.9999979 magnetization augmentation part 24.0428862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2504 0.2504 free energy = -0.497497479394E+03 energy without entropy= -0.497442731002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2022968E+00 (-0.5775239E-01) number of electron 319.9999980 magnetization augmentation part 24.3340445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6084 1.0630 0.1538 free energy = -0.497295182640E+03 energy without entropy= -0.497273740732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2464219E-01 (-0.1861754E-02) number of electron 319.9999980 magnetization augmentation part 24.3234353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0720 0.1589 1.0065 2.0507 free energy = -0.497270540455E+03 energy without entropy= -0.497246850121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3514910E-01 (-0.3038865E-02) number of electron 319.9999979 magnetization augmentation part 24.0968544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 2.0916 1.0063 0.1503 0.1344 free energy = -0.497305689559E+03 energy without entropy= -0.497245774500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1868017E-01 (-0.1240003E-01) number of electron 319.9999979 magnetization augmentation part 24.1499735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7601 2.0912 0.9854 0.5142 0.1612 0.0487 free energy = -0.497287009391E+03 energy without entropy= -0.497228266760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1924198E-01 (-0.5362366E-02) number of electron 319.9999980 magnetization augmentation part 24.3245714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7764 2.1931 0.8792 0.8792 0.1615 0.4967 0.0489 free energy = -0.497267767416E+03 energy without entropy= -0.497243113508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6894899E-02 (-0.1593349E-03) number of electron 319.9999980 magnetization augmentation part 24.2794902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 2.4800 1.2416 1.2416 0.7246 0.4578 0.1616 0.0489 free energy = -0.497260872517E+03 energy without entropy= -0.497217475726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4743493E-03 (-0.3963214E-04) number of electron 319.9999980 magnetization augmentation part 24.2582484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 2.5335 1.4323 1.4323 0.9390 0.6978 0.5040 0.1616 0.0489 free energy = -0.497261346867E+03 energy without entropy= -0.497211435528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5035406E-03 (-0.1098454E-04) number of electron 319.9999980 magnetization augmentation part 24.2732865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 2.4406 1.7658 1.2277 0.9968 0.9968 0.7704 0.1616 0.4863 0.0489 free energy = -0.497260843326E+03 energy without entropy= -0.497215303603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1575421E-03 (-0.1457320E-05) number of electron 319.9999980 magnetization augmentation part 24.2669078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0475 2.4949 1.9060 1.3212 1.3212 1.1531 0.8735 0.6967 0.4979 0.1616 0.0489 free energy = -0.497261000868E+03 energy without entropy= -0.497213465441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1440836E-03 (-0.7464158E-06) number of electron 319.9999980 magnetization augmentation part 24.2743472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 2.4019 2.0561 2.0561 1.2262 1.0377 1.0377 0.7170 0.6966 0.4969 0.1616 0.0489 free energy = -0.497260856784E+03 energy without entropy= -0.497215670064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8609844E-05 (-0.8073137E-06) number of electron 319.9999980 magnetization augmentation part 24.2743472 magnetization free energy = -0.497260865394E+03 energy without entropy= -0.497217140427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2983 2 -41.2983 3 -44.3889 4 -44.3888 5 -99.3205 6 -96.2294 7 -99.3205 8 -96.2292 9 -79.1442 10 -76.0100 11 -79.1442 12 -76.0101 13 -79.3084 14 -75.7289 15 -79.3084 16 -75.7288 17 -78.6668 18 -76.3514 19 -78.6668 20 -76.3514 21 -78.8415 22 -76.1861 23 -78.8415 24 -76.1861 25 -78.1864 26 -76.9689 27 -78.1864 28 -76.9689 29 -78.1559 30 -76.6955 31 -78.1559 32 -76.6955 33 -77.3320 34 -77.4530 35 -77.3320 36 -77.4530 37 -80.1221 38 -81.5519 39 -80.1221 40 -81.5519 41 -80.0437 42 -80.8585 43 -80.0437 44 -80.8585 45 -81.5652 46 -79.5071 47 -81.5652 48 -79.5071 49 -42.1529 50 -40.0101 51 -42.1529 52 -40.0101 53 -41.9115 54 -40.0590 55 -41.9115 56 -40.0590 57 -41.8264 58 -39.9379 59 -41.8264 60 -39.9380 61 -41.9525 62 -40.0767 63 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----------------------------------------------------------------------------------------------- -.462E+02 -.347E+02 -.163E+02 -.263E-12 0.817E-13 0.453E-12 0.462E+02 0.347E+02 0.133E+02 -.120E-01 0.210E-01 0.302E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08360 -0.07273 15.17361 0.055401 -0.021467 0.034805 3.52164 4.87756 15.17361 0.055401 -0.021467 0.034805 6.78279 9.01983 21.05604 -0.005436 -0.053751 0.087269 3.17756 4.06954 21.05604 -0.005436 -0.053751 0.087269 3.22114 8.15227 18.45468 -0.128570 -0.517704 0.016586 4.01543 1.83094 12.44896 0.084007 -0.043001 -0.116711 6.82637 3.20198 18.45468 -0.128570 -0.517704 0.016586 0.41020 6.78124 12.44896 0.084007 -0.043001 -0.116711 0.77577 2.26239 18.74737 -0.211970 0.237048 0.003987 6.61828 7.83399 12.21100 -0.108425 0.047761 0.054977 4.38101 7.21269 18.74737 -0.211970 0.237048 0.003987 3.01304 2.88370 12.21100 -0.108425 0.047761 0.054977 3.12618 9.13490 19.61889 0.060849 -0.141498 0.015639 4.01792 0.78280 11.44643 0.006623 0.025856 -0.061967 6.73141 4.18461 19.61889 0.060849 -0.141498 0.015639 0.41268 5.73309 11.44643 0.006623 0.025856 -0.061967 3.47704 8.83032 17.19642 0.085405 0.213222 -0.072064 3.71895 1.18324 13.83557 -0.172712 -0.076906 0.091929 7.08227 3.88003 17.19642 0.085405 0.213222 -0.072064 0.11372 6.13354 13.83557 -0.172712 -0.076906 0.091929 1.97660 7.34931 18.44887 0.085682 0.047209 0.092476 5.37676 2.46448 12.60077 -0.132581 -0.080277 0.100537 5.58183 2.39901 18.44887 0.085682 0.047209 0.092476 1.77153 7.41478 12.60077 -0.132581 -0.080277 0.100537 1.47253 0.67363 16.39276 -0.089219 0.073198 -0.173291 5.44400 9.09230 14.23936 -0.076133 0.118167 -0.011894 5.07777 5.62392 16.39276 -0.089219 0.073198 -0.173291 1.83877 4.14201 14.23936 -0.076133 0.118167 -0.011894 2.44202 4.95276 17.03309 -0.009786 -0.102809 -0.012201 4.94295 4.87985 13.74390 -0.000709 0.062996 0.145868 6.04725 0.00247 17.03309 -0.009786 -0.102809 -0.012201 1.33771 9.83014 13.74390 -0.000709 0.062996 0.145868 0.23724 7.83488 15.80267 0.353757 -0.116911 0.017131 6.54800 1.92013 14.86811 0.227934 0.140372 0.086120 3.84248 2.88458 15.80267 0.353757 -0.116911 0.017131 2.94276 6.87042 14.86811 0.227934 0.140372 0.086120 1.02428 0.44360 20.50284 0.151400 -0.126905 -0.005557 1.04823 7.85087 22.06858 -0.061857 -0.013809 0.110228 4.62952 5.39389 20.50284 0.151400 -0.126905 -0.005557 4.65347 2.90058 22.06858 -0.061857 -0.013809 0.110228 1.53262 5.18327 20.78153 -0.210036 0.313058 -0.255626 1.96477 2.50847 21.99711 -0.032975 0.036183 0.029678 5.13785 0.23298 20.78153 -0.210036 0.313058 -0.255626 5.57001 7.45877 21.99711 -0.032975 0.036183 0.029678 3.16644 5.21022 23.02727 0.015382 0.056138 -0.061405 3.22177 2.81868 19.51244 -0.038264 0.042487 0.149469 6.77168 0.25993 23.02727 0.015382 0.056138 -0.061405 6.82701 7.76897 19.51244 -0.038264 0.042487 0.149469 1.32855 1.23841 17.17045 0.002702 0.073793 0.117914 5.74174 8.63467 13.39735 0.036773 -0.104237 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0.036005 0.089238 0.007347 0.09661 2.54057 14.81974 -0.027003 -0.079563 0.005666 3.67409 2.21760 15.04528 0.036005 0.089238 0.007347 3.70185 7.49087 14.81974 -0.027003 -0.079563 0.005666 0.75559 1.10371 19.76792 0.058464 0.067755 -0.071183 0.57897 7.26247 22.69434 0.085808 -0.033909 -0.104981 4.36082 6.05401 19.76792 0.058464 0.067755 -0.071183 4.18421 2.31218 22.69434 0.085808 -0.033909 -0.104981 1.83277 9.85010 20.10626 -0.110975 0.090110 0.025250 1.93767 8.01344 22.42723 0.110947 0.027617 -0.021264 5.43800 4.89980 20.10626 -0.110975 0.090110 0.025250 5.54290 3.06314 22.42723 0.110947 0.027617 -0.021264 0.75778 4.80172 20.21720 0.130438 -0.038168 0.154249 1.12208 2.86103 22.33549 -0.043476 -0.008364 0.047731 4.36302 -0.14858 20.21720 0.130438 -0.038168 0.154249 4.72731 7.81133 22.33549 -0.043476 -0.008364 0.047731 1.57052 6.12982 20.52048 0.079470 -0.254674 0.008407 1.69591 1.71645 21.42705 0.020902 0.064891 0.032867 5.17575 1.17953 20.52048 0.079470 -0.254674 0.008407 5.30114 6.66674 21.42705 0.020902 0.064891 0.032867 2.40182 5.04957 23.61527 0.088752 0.005886 0.032181 2.37693 2.68890 19.00873 -0.081895 0.045616 -0.075811 6.00705 0.09927 23.61527 0.088752 0.005886 0.032181 5.98217 7.63920 19.00873 -0.081895 0.045616 -0.075811 0.36581 0.18848 23.57951 -0.117552 -0.031956 0.017944 0.38809 7.70377 18.89757 0.213210 0.030895 -0.148595 3.97104 5.13877 23.57951 -0.117552 -0.031956 0.017944 3.99332 2.75347 18.89757 0.213210 0.030895 -0.148595 ----------------------------------------------------------------------------------- total drift: -0.045582 -0.028100 0.099098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3151136942 eV energy without entropy= -502.2713887267 energy(sigma->0) = -502.29325121 d Force = 0.3846616E-01[ 0.168E-03, 0.768E-01] d Energy = 0.3835344E-01 0.113E-03 d Force =-0.9402844E+01[-0.853E+01,-0.103E+02] d Ewald =-0.9403441E+01 0.597E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1604207E-01 (-0.1402062E+01) number of electron 319.9999987 magnetization augmentation part 24.3171248 magnetization free energy = -0.497276898852E+03 energy without entropy= -0.497241508223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1880043E+00 (-0.3122230E-01) number of electron 319.9999987 magnetization augmentation part 24.0600164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1427 0.1427 free energy = -0.497464903192E+03 energy without entropy= -0.497410213478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1588681E+00 (-0.3117057E-01) number of electron 319.9999987 magnetization augmentation part 24.3350258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5092 0.9171 0.1013 free energy = -0.497306035088E+03 energy without entropy= -0.497280405119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6572806E-02 (-0.7346203E-03) number of electron 319.9999987 magnetization augmentation part 24.2943465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 0.1011 1.0512 1.5231 free energy = -0.497299462282E+03 energy without entropy= -0.497256376581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1639784E-01 (-0.4839884E-02) number of electron 319.9999987 magnetization augmentation part 24.2581581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 1.9422 1.0169 0.1021 0.1021 free energy = -0.497315860119E+03 energy without entropy= -0.497271596784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1681529E-01 (-0.4070506E-02) number of electron 319.9999987 magnetization augmentation part 24.2961204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 2.2609 0.9084 0.9084 0.0983 0.0983 free energy = -0.497299044830E+03 energy without entropy= -0.497255917312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1692924E-04 (-0.1525283E-03) number of electron 319.9999987 magnetization augmentation part 24.2943049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 2.4445 1.1308 1.1308 0.8187 0.0982 0.0982 free energy = -0.497299061759E+03 energy without entropy= -0.497255524740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1345069E-04 (-0.1676939E-04) number of electron 319.9999987 magnetization augmentation part 24.2893142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 2.4271 1.6005 1.1633 0.8571 0.8571 0.0982 0.0982 free energy = -0.497299075210E+03 energy without entropy= -0.497253926512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6664479E-05 (-0.5019447E-05) number of electron 319.9999987 magnetization augmentation part 24.2893142 magnetization free energy = -0.497299068545E+03 energy without entropy= -0.497256286041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3118 2 -41.3118 3 -44.4077 4 -44.4077 5 -99.3195 6 -96.2179 7 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0.864E-03 -.134E-02 0.354E+02 0.639E+01 -.258E+02 -.421E+02 -.736E+01 0.218E+02 0.658E+01 0.101E+01 0.383E+01 0.143E-03 0.785E-04 0.231E-01 -.696E+02 0.146E+01 -.228E+03 0.764E+02 -.204E+01 0.232E+03 -.686E+01 0.567E+00 -.441E+01 -.354E-02 0.189E-03 -.672E-03 -.345E+02 0.425E+01 -.154E+02 0.407E+02 -.479E+01 0.105E+02 -.606E+01 0.560E+00 0.479E+01 -.796E-04 0.713E-05 0.232E-01 -.696E+02 0.146E+01 -.228E+03 0.764E+02 -.204E+01 0.232E+03 -.686E+01 0.567E+00 -.441E+01 -.354E-02 0.184E-03 -.672E-03 -.345E+02 0.425E+01 -.154E+02 0.407E+02 -.479E+01 0.105E+02 -.606E+01 0.560E+00 0.479E+01 -.738E-04 -.237E-04 0.230E-01 ----------------------------------------------------------------------------------------------- -.440E+02 -.334E+02 -.158E+02 -.298E-12 -.450E-12 0.963E-12 0.440E+02 0.334E+02 0.973E+01 -.174E-01 0.346E-01 0.608E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08674 -0.07515 15.17753 0.068266 -0.009116 0.002772 3.51849 4.87514 15.17753 0.068266 -0.009116 0.002772 6.78346 9.02245 21.05811 -0.019371 -0.034842 0.068782 3.17823 4.07216 21.05811 -0.019371 -0.034842 0.068782 3.21970 8.14584 18.45894 -0.011828 -0.091409 -0.054388 4.01419 1.82880 12.44943 -0.016975 0.051050 -0.022344 6.82493 3.19555 18.45894 -0.011828 -0.091409 -0.054388 0.40895 6.77910 12.44943 -0.016975 0.051050 -0.022344 0.77648 2.26470 18.74575 -0.108550 0.100458 0.051251 6.61893 7.83439 12.21181 -0.107905 0.062483 0.059895 4.38172 7.21500 18.74575 -0.108550 0.100458 0.051251 3.01369 2.88410 12.21181 -0.107905 0.062483 0.059895 3.12478 9.12830 19.62670 0.034859 -0.216198 -0.000826 4.01525 0.78631 11.44615 0.012029 -0.096932 -0.175577 6.73002 4.17800 19.62670 0.034859 -0.216198 -0.000826 0.41001 5.73661 11.44615 0.012029 -0.096932 -0.175577 3.47378 8.83457 17.20376 0.048863 0.142993 -0.018968 3.71250 1.18028 13.83376 -0.157544 -0.076508 0.133873 7.07901 3.88427 17.20376 0.048863 0.142993 -0.018968 0.10726 6.13057 13.83376 -0.157544 -0.076508 0.133873 1.97992 7.34539 18.45141 -0.099473 -0.091147 0.091663 5.37350 2.45919 12.60723 -0.049606 -0.016980 0.103513 5.58516 2.39510 18.45141 -0.099473 -0.091147 0.091663 1.76827 7.40949 12.60723 -0.049606 -0.016980 0.103513 1.47223 0.67807 16.38935 -0.079078 0.106450 -0.121957 5.43767 9.08607 14.24169 -0.025400 0.104945 -0.014093 5.07746 5.62836 16.38935 -0.079078 0.106450 -0.121957 1.83243 4.13578 14.24169 -0.025400 0.104945 -0.014093 2.43881 4.94875 17.03858 0.073726 0.054286 0.005775 4.94423 4.87965 13.75128 -0.049913 -0.107134 0.021681 6.04405 -0.00155 17.03858 0.073726 0.054286 0.005775 1.33900 9.82994 13.75128 -0.049913 -0.107134 0.021681 0.24828 7.83686 15.80048 0.112504 -0.082939 0.013769 6.55885 1.92070 14.86317 -0.029864 -0.048282 0.128718 3.85352 2.88657 15.80048 0.112504 -0.082939 0.013769 2.95362 6.87099 14.86317 -0.029864 -0.048282 0.128718 1.02457 0.44621 20.50224 0.094126 -0.056550 -0.027970 1.04886 7.85901 22.07175 -0.035779 0.057283 0.019182 4.62981 5.39650 20.50224 0.094126 -0.056550 -0.027970 4.65409 2.90872 22.07175 -0.035779 0.057283 0.019182 1.52503 5.18740 20.78634 -0.083120 0.059244 -0.122241 1.96809 2.50796 21.99661 -0.027165 0.065525 0.038350 5.13026 0.23710 20.78634 -0.083120 0.059244 -0.122241 5.57332 7.45826 21.99661 -0.027165 0.065525 0.038350 3.16506 5.21503 23.02751 0.016377 0.040344 -0.028592 3.22474 2.82275 19.51112 0.039221 0.036688 0.111345 6.77029 0.26474 23.02751 0.016377 0.040344 -0.028592 6.82998 7.77305 19.51112 0.039221 0.036688 0.111345 1.32570 1.23964 17.17016 0.014176 0.042037 0.077987 5.73909 8.63524 13.39631 0.038760 -0.109034 -0.050163 4.93093 6.18993 17.17016 0.014176 0.042037 0.077987 2.13386 3.68494 13.39631 0.038760 -0.109034 -0.050163 2.33983 0.23894 16.48175 -0.013396 -0.047816 0.067877 4.79714 9.81696 13.97818 -0.079398 -0.110804 0.080700 5.94507 5.18924 16.48175 -0.013396 -0.047816 0.067877 1.19191 4.86667 13.97818 -0.079398 -0.110804 0.080700 1.61859 4.43057 16.90547 -0.183118 0.024942 0.002844 5.80957 5.37378 13.79148 0.006541 0.114922 -0.027925 5.22383 9.38087 16.90547 -0.183118 0.024942 0.002844 2.20433 0.42348 13.79148 0.006541 0.114922 -0.027925 2.14813 5.83816 17.33152 -0.050443 -0.050172 0.016926 5.09078 4.13183 13.11978 -0.057752 -0.074892 -0.021434 5.75336 0.88786 17.33152 -0.050443 -0.050172 0.016926 1.48554 9.08212 13.11978 -0.057752 -0.074892 -0.021434 1.20955 7.71328 15.92593 0.131654 -0.009507 -0.058349 6.05641 2.07446 13.99004 0.058040 0.051420 -0.201869 4.81478 2.76299 15.92593 0.131654 -0.009507 -0.058349 2.45117 7.02476 13.99004 0.058040 0.051420 -0.201869 0.06124 7.16986 15.04926 0.059315 0.072180 -0.014795 0.10699 2.53109 14.80263 0.190257 0.099669 -0.001470 3.66648 2.21956 15.04926 0.059315 0.072180 -0.014795 3.71222 7.48139 14.80263 0.190257 0.099669 -0.001470 0.75811 1.11073 19.76780 0.073153 0.018893 -0.040530 0.57985 7.26582 22.68906 0.051394 -0.106898 -0.027392 4.36335 6.06102 19.76780 0.073153 0.018893 -0.040530 4.18508 2.31552 22.68906 0.051394 -0.106898 -0.027392 1.83108 9.85172 20.10627 -0.070369 0.058592 0.008306 1.94093 8.01453 22.42529 0.122108 0.018333 -0.012505 5.43631 4.90142 20.10627 -0.070369 0.058592 0.008306 5.54616 3.06424 22.42529 0.122108 0.018333 -0.012505 0.75336 4.79933 20.22856 0.049349 -0.072482 0.085277 1.12350 2.85790 22.33315 -0.040475 -0.010016 0.049863 4.35859 -0.15096 20.22856 0.049349 -0.072482 0.085277 4.72873 7.80819 22.33315 -0.040475 -0.010016 0.049863 1.57335 6.12143 20.50561 0.079368 0.024589 -0.063851 1.70185 1.71716 21.42479 0.012427 0.042366 0.026220 5.17859 1.17113 20.50561 0.079368 0.024589 -0.063851 5.30708 6.66745 21.42479 0.012427 0.042366 0.026220 2.40273 5.04478 23.61649 0.095160 0.012791 0.015043 2.38017 2.69290 19.00947 -0.108411 0.043605 -0.095686 6.00796 0.09448 23.61649 0.095160 0.012791 0.015043 5.98541 7.64320 19.00947 -0.108411 0.043605 -0.095686 0.36523 0.18610 23.57835 -0.124713 -0.029748 0.000675 0.39023 7.70389 18.89245 0.147977 0.043319 -0.079363 3.97046 5.13640 23.57835 -0.124713 -0.029748 0.000675 3.99547 2.75359 18.89245 0.147977 0.043319 -0.079363 ----------------------------------------------------------------------------------- total drift: -0.037083 -0.002643 0.054063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3528414933 eV energy without entropy= -502.3100589891 energy(sigma->0) = -502.33145024 d Force = 0.3798188E-01[ 0.233E-01, 0.527E-01] d Energy = 0.3772780E-01 0.254E-03 d Force =-0.9540152E+01[-0.929E+01,-0.979E+01] d Ewald =-0.9541203E+01 0.105E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.037728 1 .order -0.037982 -0.052650 -0.023313 (g-gl).g = 0.191E+00 g.g = 0.171E+00 gl.gl = 0.261E+00 g(Force) = 0.171E+00 g(Stress)= 0.000E+00 ortho = 0.393E-03 gamma = 0.73208 trial = 0.30742 opt step = 0.57818 (harmonic = 0.55171) maximal distance =0.02136046 next E = -502.362935 (d E = -0.04782) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7786705E-02 (-0.1086719E+01) number of electron 319.9999994 magnetization augmentation part 24.3231675 magnetization free energy = -0.497291288505E+03 energy without entropy= -0.497253544557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1174065E+00 (-0.2368248E-01) number of electron 319.9999994 magnetization augmentation part 24.0785915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1156 0.1156 free energy = -0.497408695050E+03 energy without entropy= -0.497353145548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9334031E-01 (-0.2863372E-01) number of electron 319.9999994 magnetization augmentation part 24.3472422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4897 0.9005 0.0788 free energy = -0.497315354738E+03 energy without entropy= -0.497289707072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4893988E-02 (-0.1078829E-02) number of electron 319.9999994 magnetization augmentation part 24.3204955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4692 0.8739 0.0793 0.4545 free energy = -0.497310460750E+03 energy without entropy= -0.497273173027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.8196317E-02 (-0.9296464E-02) number of electron 319.9999994 magnetization augmentation part 24.2958118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 1.9673 1.0134 0.0803 0.0905 free energy = -0.497318657067E+03 energy without entropy= -0.497278112191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9835510E-02 (-0.1254973E-02) number of electron 319.9999994 magnetization augmentation part 24.2996321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8586 2.2864 0.9176 0.9176 0.0802 0.0910 free energy = -0.497308821557E+03 energy without entropy= -0.497262941296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1058248E-04 (-0.9999496E-04) number of electron 319.9999994 magnetization augmentation part 24.3027689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9045 2.3341 1.0690 1.0690 0.7833 0.0802 0.0910 free energy = -0.497308832140E+03 energy without entropy= -0.497263933406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3589461E-04 (-0.1417558E-04) number of electron 319.9999994 magnetization augmentation part 24.3064942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 2.4001 1.3223 1.3223 0.8498 0.8498 0.0802 0.0910 free energy = -0.497308796245E+03 energy without entropy= -0.497265280831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2770026E-05 (-0.4972008E-05) number of electron 319.9999994 magnetization augmentation part 24.3064942 magnetization free energy = -0.497308793475E+03 energy without entropy= -0.497265266006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3227 2 -41.3227 3 -44.4248 4 -44.4248 5 -99.3185 6 -96.2060 7 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-.141E-03 -.380E-03 0.357E+02 0.646E+01 -.258E+02 -.424E+02 -.743E+01 0.218E+02 0.662E+01 0.101E+01 0.384E+01 0.268E-03 0.112E-03 0.144E-02 -.696E+02 0.189E+01 -.228E+03 0.763E+02 -.252E+01 0.232E+03 -.685E+01 0.617E+00 -.439E+01 -.205E-03 0.725E-04 -.291E-03 -.341E+02 0.446E+01 -.151E+02 0.401E+02 -.500E+01 0.102E+02 -.601E+01 0.583E+00 0.477E+01 -.238E-03 0.530E-04 0.146E-02 -.696E+02 0.189E+01 -.228E+03 0.763E+02 -.252E+01 0.232E+03 -.685E+01 0.617E+00 -.439E+01 -.204E-03 0.678E-04 -.290E-03 -.341E+02 0.446E+01 -.151E+02 0.401E+02 -.500E+01 0.102E+02 -.601E+01 0.583E+00 0.477E+01 -.233E-03 0.251E-04 0.131E-02 ----------------------------------------------------------------------------------------------- -.421E+02 -.322E+02 -.678E+01 0.178E-12 0.201E-12 0.432E-11 0.421E+02 0.322E+02 0.638E+01 0.464E-02 0.587E-02 0.444E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08951 -0.07729 15.18098 0.080854 0.003505 -0.024078 3.51573 4.87301 15.18098 0.080854 0.003505 -0.024078 6.78405 9.02476 21.05994 -0.030333 -0.024113 0.053829 3.17882 4.07447 21.05994 -0.030333 -0.024113 0.053829 3.21843 8.14018 18.46268 0.095293 0.291766 -0.118044 4.01309 1.82691 12.44986 -0.101863 0.138984 0.089176 6.82367 3.18989 18.46268 0.095293 0.291766 -0.118044 0.40786 6.77721 12.44986 -0.101863 0.138984 0.089176 0.77711 2.26673 18.74432 -0.016782 -0.021483 0.090615 6.61950 7.83474 12.21253 -0.117015 0.086894 0.055468 4.38235 7.21703 18.74432 -0.016782 -0.021483 0.090615 3.01426 2.88444 12.21253 -0.117015 0.086894 0.055468 3.12355 9.12248 19.63358 0.009926 -0.269270 -0.025827 4.01290 0.78941 11.44591 0.018830 -0.223079 -0.296256 6.72879 4.17219 19.63358 0.009926 -0.269270 -0.025827 0.40766 5.73970 11.44591 0.018830 -0.223079 -0.296256 3.47091 8.83830 17.21024 0.016147 0.085648 0.044856 3.70681 1.17766 13.83217 -0.151034 -0.079915 0.173503 7.07614 3.88801 17.21024 0.016147 0.085648 0.044856 0.10158 6.12796 13.83217 -0.151034 -0.079915 0.173503 1.98286 7.34195 18.45365 -0.266481 -0.226821 0.093677 5.37063 2.45453 12.61293 0.026171 0.037669 0.092412 5.58809 2.39165 18.45365 -0.266481 -0.226821 0.093677 1.76539 7.40483 12.61293 0.026171 0.037669 0.092412 1.47196 0.68197 16.38634 -0.073644 0.134981 -0.070100 5.43209 9.08058 14.24374 0.034361 0.094308 -0.024545 5.07720 5.63227 16.38634 -0.073644 0.134981 -0.070100 1.82686 4.13029 14.24374 0.034361 0.094308 -0.024545 2.43599 4.94521 17.04341 0.138528 0.201556 0.013037 4.94536 4.87947 13.75778 -0.098627 -0.259998 -0.084669 6.04122 -0.00509 17.04341 0.138528 0.201556 0.013037 1.34013 9.82976 13.75778 -0.098627 -0.259998 -0.084669 0.25801 7.83861 15.79855 -0.098072 -0.071074 0.002777 6.56841 1.92119 14.85882 -0.251020 -0.215133 0.173757 3.86324 2.88832 15.79855 -0.098072 -0.071074 0.002777 2.96318 6.87149 14.85882 -0.251020 -0.215133 0.173757 1.02483 0.44850 20.50170 0.045293 0.003170 -0.046012 1.04941 7.86619 22.07454 -0.016217 0.122523 -0.055679 4.63006 5.39880 20.50170 0.045293 0.003170 -0.046012 4.65464 2.91589 22.07454 -0.016217 0.122523 -0.055679 1.51835 5.19103 20.79058 0.026866 -0.145873 0.004116 1.97100 2.50752 21.99617 -0.027208 0.087156 0.040027 5.12358 0.24073 20.79058 0.026866 -0.145873 0.004116 5.57624 7.45781 21.99617 -0.027208 0.087156 0.040027 3.16384 5.21927 23.02773 0.016825 0.029033 0.002716 3.22736 2.82634 19.50996 0.112041 0.040117 0.075990 6.76908 0.26898 23.02773 0.016825 0.029033 0.002716 6.83259 7.77664 19.50996 0.112041 0.040117 0.075990 1.32319 1.24072 17.16990 0.024545 0.014737 0.041503 5.73676 8.63574 13.39539 0.038622 -0.112384 -0.029406 4.92842 6.19102 17.16990 0.024545 0.014737 0.041503 2.13152 3.68544 13.39539 0.038622 -0.112384 -0.029406 2.33882 0.24095 16.48123 -0.030329 -0.051191 0.070989 4.79393 9.81281 13.98161 -0.107910 -0.088342 0.072155 5.94405 5.19125 16.48123 -0.030329 -0.051191 0.070989 1.18869 4.86251 13.98161 -0.107910 -0.088342 0.072155 1.61596 4.43148 16.90790 -0.278552 -0.040898 -0.006643 5.80795 5.37642 13.79403 0.056867 0.137114 -0.025003 5.22119 9.38177 16.90790 -0.278552 -0.040898 -0.006643 2.20271 0.42613 13.79403 0.056867 0.137114 -0.025003 2.14513 5.83923 17.32834 -0.020998 -0.130748 0.000926 5.09170 4.13146 13.12131 -0.079955 0.030496 0.074395 5.75037 0.88893 17.32834 -0.020998 -0.130748 0.000926 1.48647 9.08176 13.12131 -0.079955 0.030496 0.074395 1.21692 7.71336 15.90868 0.324339 -0.032028 -0.041216 6.05274 2.07738 13.99385 0.075744 0.037949 -0.218652 4.82216 2.76306 15.90868 0.324339 -0.032028 -0.041216 2.44750 7.02768 13.99385 0.075744 0.037949 -0.218652 0.05454 7.17158 15.05276 0.081928 0.062389 -0.027705 0.11613 2.52275 14.78755 0.383815 0.255479 -0.015725 3.65978 2.22129 15.05276 0.081928 0.062389 -0.027705 3.72136 7.47304 14.78755 0.383815 0.255479 -0.015725 0.76034 1.11691 19.76769 0.085891 -0.023946 -0.014586 0.58062 7.26877 22.68441 0.020825 -0.175216 0.043154 4.36557 6.06721 19.76769 0.085891 -0.023946 -0.014586 4.18585 2.31847 22.68441 0.020825 -0.175216 0.043154 1.82959 9.85314 20.10627 -0.034803 0.031092 -0.006582 1.94380 8.01549 22.42357 0.136245 0.011631 -0.002194 5.43482 4.90285 20.10627 -0.034803 0.031092 -0.006582 5.54903 3.06520 22.42357 0.136245 0.011631 -0.002194 0.74946 4.79724 20.23856 -0.022451 -0.103524 0.024421 1.12475 2.85514 22.33109 -0.043143 -0.008735 0.055375 4.35469 -0.15306 20.23856 -0.022451 -0.103524 0.024421 4.72998 7.80544 22.33109 -0.043143 -0.008735 0.055375 1.57585 6.11404 20.49251 0.082904 0.254061 -0.133345 1.70708 1.71778 21.42280 0.005612 0.023160 0.020888 5.18108 1.16374 20.49251 0.082904 0.254061 -0.133345 5.31232 6.66808 21.42280 0.005612 0.023160 0.020888 2.40352 5.04056 23.61756 0.095862 0.018948 0.001708 2.38302 2.69642 19.01011 -0.132432 0.041866 -0.113927 6.00876 0.09027 23.61756 0.095862 0.018948 0.001708 5.98826 7.64672 19.01011 -0.132432 0.041866 -0.113927 0.36471 0.18401 23.57732 -0.126439 -0.027460 -0.012277 0.39212 7.70399 18.88795 0.090974 0.055000 -0.019004 3.96995 5.13431 23.57732 -0.126439 -0.027460 -0.012277 3.99735 2.75369 18.88795 0.090974 0.055000 -0.019004 ----------------------------------------------------------------------------------- total drift: -0.035769 0.005678 0.041854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3620817826 eV energy without entropy= -502.3185543140 energy(sigma->0) = -502.34031805 d Force = 0.9508141E-02[-0.152E-02, 0.205E-01] d Energy = 0.9240289E-02 0.268E-03 d Force =-0.7990107E+01[-0.779E+01,-0.819E+01] d Ewald =-0.7990773E+01 0.667E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1458175E-01 (-0.1398506E+01) number of electron 320.0000000 magnetization augmentation part 24.2895111 magnetization free energy = -0.497323378000E+03 energy without entropy= -0.497278397225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3127811E-01 (-0.2780301E-01) number of electron 319.9999999 magnetization augmentation part 24.3422122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5838 0.5838 free energy = -0.497354656108E+03 energy without entropy= -0.497328999074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.7100412E-01 (-0.1964800E-02) number of electron 320.0000000 magnetization augmentation part 24.0799693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5031 0.9310 0.0753 free energy = -0.497425660233E+03 energy without entropy= -0.497368416526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.7697864E-01 (-0.2030967E-01) number of electron 319.9999999 magnetization augmentation part 24.3243330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 0.9207 0.9207 0.0696 free energy = -0.497348681595E+03 energy without entropy= -0.497316333115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1171006E-01 (-0.8263379E-02) number of electron 320.0000000 magnetization augmentation part 24.2955186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8193 2.1343 0.9559 0.0689 0.1183 free energy = -0.497360391653E+03 energy without entropy= -0.497323126744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1301208E-01 (-0.1344451E-02) number of electron 320.0000000 magnetization augmentation part 24.2888428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 2.2053 0.9283 0.9283 0.0691 0.1199 free energy = -0.497347379573E+03 energy without entropy= -0.497301495024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1020770E-03 (-0.1490348E-03) number of electron 320.0000000 magnetization augmentation part 24.2987340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 2.3579 0.9784 0.9784 0.8621 0.0691 0.1199 free energy = -0.497347277496E+03 energy without entropy= -0.497304427456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6447473E-05 (-0.2558659E-04) number of electron 320.0000000 magnetization augmentation part 24.2983295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 2.4323 1.2168 1.2168 0.8138 0.8138 0.0691 0.1199 free energy = -0.497347283944E+03 energy without entropy= -0.497304391641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8383977E-06 (-0.1420823E-04) number of electron 320.0000000 magnetization augmentation part 24.2980924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 2.6974 1.8158 1.0663 0.8934 0.8934 0.8668 0.0691 0.1199 free energy = -0.497347283105E+03 energy without entropy= -0.497304306150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5111320E-05 (-0.1726490E-04) number of electron 320.0000000 magnetization augmentation part 24.2988170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0342 2.6197 1.7776 1.0444 1.0444 1.0833 0.7748 0.7748 0.0691 0.1199 free energy = -0.497347288217E+03 energy without entropy= -0.497304565343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5381604E-05 (-0.1187856E-04) number of electron 320.0000000 magnetization augmentation part 24.2971757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 2.6387 1.8348 1.2265 1.2265 0.0691 0.1199 0.8444 0.8444 0.9494 0.5961 free energy = -0.497347282835E+03 energy without entropy= -0.497303984828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1595898E-05 (-0.1668429E-05) number of electron 320.0000000 magnetization augmentation part 24.2971757 magnetization free energy = -0.497347281239E+03 energy without entropy= -0.497304140649E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3243 2 -41.3243 3 -44.4313 4 -44.4313 5 -99.3204 6 -96.2084 7 -99.3204 8 -96.2085 9 -79.2274 10 -75.9768 11 -79.2274 12 -75.9769 13 -79.2229 14 -75.7089 15 -79.2229 16 -75.7088 17 -78.6193 18 -76.3121 19 -78.6193 20 -76.3121 21 -78.9162 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289578 Edisp (eV): -5.05305 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78506.83522 78163.87532-84808.09635 -115.26915 808.29865 314.92807 Hartree 83192.07833 83340.89730-77357.31312 -105.89671 439.98674 199.77132 E(xc) -1468.15056 -1471.59200 -1472.48299 -0.19566 2.11498 0.60338 Local ************************157830.92487 229.04340 -1166.98949 -490.06595 n-local -844.05404 -842.45499 -851.28132 1.23649 4.04948 0.29058 augment 202.63076 215.18924 218.24664 -0.58217 -5.39052 -1.52972 Kinetic 6001.29327 6178.50327 6230.93504 -8.23139 -81.09136 -20.96503 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.31452 -6.93727 -5.97264 -0.02239 0.21753 0.02783 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-.697E+02 0.244E+01 -.228E+03 0.765E+02 -.314E+01 0.232E+03 -.688E+01 0.684E+00 -.440E+01 -.271E-05 0.210E-04 0.187E-03 -.333E+02 0.458E+01 -.147E+02 0.393E+02 -.513E+01 0.994E+01 -.592E+01 0.603E+00 0.475E+01 -.663E-04 0.585E-05 0.711E-04 -.697E+02 0.244E+01 -.228E+03 0.765E+02 -.314E+01 0.232E+03 -.688E+01 0.684E+00 -.440E+01 -.266E-05 0.241E-04 0.187E-03 -.333E+02 0.458E+01 -.147E+02 0.393E+02 -.513E+01 0.994E+01 -.592E+01 0.603E+00 0.475E+01 -.690E-04 0.143E-04 0.124E-03 ----------------------------------------------------------------------------------------------- -.388E+02 -.276E+02 -.141E+01 -.796E-12 -.236E-12 0.281E-11 0.388E+02 0.276E+02 0.140E+01 -.107E-02 -.723E-03 0.568E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09151 -0.07961 15.18448 0.076518 0.012654 -0.045528 3.51373 4.87069 15.18448 0.076518 0.012654 -0.045528 6.78430 9.02700 21.06268 -0.036588 -0.011149 0.025170 3.17907 4.07670 21.06268 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5.58782 2.38485 18.45736 -0.175316 -0.173173 0.058296 1.76256 7.40016 12.62045 0.059670 0.050819 0.084511 1.47069 0.68808 16.38208 0.031216 0.113541 0.007387 5.42636 9.07575 14.24569 0.103979 0.026778 -0.051981 5.07593 5.63838 16.38208 0.031216 0.113541 0.007387 1.82113 4.12545 14.24569 0.103979 0.026778 -0.051981 2.43468 4.94395 17.04893 -0.007184 0.057237 -0.052029 4.94532 4.87584 13.76386 -0.026071 -0.202877 -0.085755 6.03992 -0.00635 17.04893 -0.007184 0.057237 -0.052029 1.34008 9.82614 13.76386 -0.026071 -0.202877 -0.085755 0.26749 7.83961 15.79645 -0.053313 -0.050573 0.049634 6.57570 1.91891 14.85630 -0.136322 -0.030920 0.105737 3.87272 2.88932 15.79645 -0.053313 -0.050573 0.049634 2.97046 6.86921 14.85630 -0.136322 -0.030920 0.105737 1.02571 0.45109 20.50051 -0.010580 0.063280 -0.038373 1.04980 7.87575 22.07689 0.029361 0.114957 0.003330 4.63094 5.40138 20.50051 -0.010580 0.063280 -0.038373 4.65504 2.92545 22.07689 0.029361 0.114957 0.003330 1.51129 5.19313 20.79532 0.134587 -0.105820 0.054050 1.97388 2.50817 21.99621 -0.027844 0.084209 0.035466 5.11653 0.24283 20.79532 0.134587 -0.105820 0.054050 5.57911 7.45847 21.99621 -0.027844 0.084209 0.035466 3.16271 5.22435 23.02801 -0.011056 0.032459 0.003727 3.23173 2.83084 19.50967 0.052749 0.015295 -0.050736 6.76795 0.27405 23.02801 -0.011056 0.032459 0.003727 6.83697 7.78114 19.50967 0.052749 0.015295 -0.050736 1.32073 1.24211 17.17016 0.024161 -0.012016 -0.000199 5.73468 8.63481 13.39399 0.022101 -0.084931 0.026895 4.92597 6.19241 17.17016 0.024161 -0.012016 -0.000199 2.12945 3.68452 13.39399 0.022101 -0.084931 0.026895 2.33729 0.24250 16.48159 -0.124086 -0.013163 0.054230 4.78894 9.80704 13.98637 -0.146051 -0.043079 0.046656 5.94252 5.19279 16.48159 -0.124086 -0.013163 0.054230 1.18371 4.85674 13.98637 -0.146051 -0.043079 0.046656 1.60936 4.43194 16.91050 -0.126377 0.034040 0.016253 5.80691 5.38116 13.79651 -0.017530 0.072841 -0.033429 5.21460 9.38224 16.91050 -0.126377 0.034040 0.016253 2.20167 0.43086 13.79651 -0.017530 0.072841 -0.033429 2.14154 5.83869 17.32482 -0.021084 -0.064236 0.031924 5.09167 4.13146 13.12399 -0.075416 0.032242 0.077220 5.74678 0.88839 17.32482 -0.021084 -0.064236 0.031924 1.48644 9.08175 13.12399 -0.075416 0.032242 0.077220 1.22938 7.71302 15.88902 0.277454 -0.029564 -0.055904 6.04966 2.08112 13.99518 0.114321 -0.001797 -0.169777 4.83461 2.76272 15.88902 0.277454 -0.029564 -0.055904 2.44443 7.03141 13.99518 0.114321 -0.001797 -0.169777 0.04820 7.17432 15.05628 0.094486 0.029140 -0.053573 0.13132 2.51686 14.77064 0.203296 0.107709 0.014766 3.65343 2.22403 15.05628 0.094486 0.029140 -0.053573 3.73655 7.46716 14.77064 0.203296 0.107709 0.014766 0.76393 1.12345 19.76739 0.084838 -0.054063 -0.000116 0.58174 7.26973 22.67983 0.052247 -0.159583 0.023674 4.36917 6.07374 19.76739 0.084838 -0.054063 -0.000116 4.18698 2.31943 22.67983 0.052247 -0.159583 0.023674 1.82748 9.85513 20.10619 0.011751 -0.007286 -0.026005 1.94877 8.01672 22.42164 0.063137 -0.008437 -0.030422 5.43271 4.90484 20.10619 0.011751 -0.007286 -0.026005 5.55401 3.06642 22.42164 0.063137 -0.008437 -0.030422 0.74484 4.79355 20.24997 -0.080750 -0.123528 -0.034292 1.12557 2.85197 22.32954 -0.048165 -0.004693 0.060516 4.35008 -0.15675 20.24997 -0.080750 -0.123528 -0.034292 4.73080 7.80226 22.32954 -0.048165 -0.004693 0.060516 1.57971 6.10920 20.47624 0.066622 0.229066 -0.137832 1.71296 1.71878 21.42087 0.004702 0.022031 0.025866 5.18494 1.15890 20.47624 0.066622 0.229066 -0.137832 5.31819 6.66908 21.42087 0.004702 0.022031 0.025866 2.40568 5.03614 23.61878 0.069896 0.022455 -0.004875 2.38444 2.70087 19.00933 -0.032031 0.060328 -0.048753 6.01091 0.08585 23.61878 0.069896 0.022455 -0.004875 5.98968 7.65117 19.00933 -0.032031 0.060328 -0.048753 0.36247 0.18133 23.57602 -0.067523 -0.028900 0.001981 0.39541 7.70483 18.88271 0.036164 0.069300 0.055379 3.96771 5.13163 23.57602 -0.067523 -0.028900 0.001981 4.00065 2.75453 18.88271 0.036164 0.069300 0.055379 ----------------------------------------------------------------------------------- total drift: -0.036771 -0.006273 0.043605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4003303505 eV energy without entropy= -502.3571897605 energy(sigma->0) = -502.37876006 d Force = 0.3825681E-01[ 0.298E-01, 0.467E-01] d Energy = 0.3824857E-01 0.824E-05 d Force = 0.2924410E+01[ 0.319E+01, 0.266E+01] d Ewald = 0.2924713E+01-0.302E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038249 1 .order -0.038257 -0.046747 -0.029766 (g-gl).g = 0.188E+00 g.g = 0.177E+00 gl.gl = 0.171E+00 g(Force) = 0.177E+00 g(Stress)= 0.000E+00 ortho =-0.560E-02 gamma = 1.09729 trial = 0.27342 opt step = 0.75271 (harmonic = 0.75271) maximal distance =0.04181319 next E = -502.426427 (d E = -0.06435) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4935486E-01 (-0.4286882E+01) number of electron 319.9999998 magnetization augmentation part 24.2625538 magnetization free energy = -0.497297927980E+03 energy without entropy= -0.497251435581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9850837E-01 (-0.8590820E-01) number of electron 319.9999997 magnetization augmentation part 24.3379490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6964 0.6964 free energy = -0.497396436350E+03 energy without entropy= -0.497375021953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.9115170E-01 (-0.5010732E-02) number of electron 319.9999998 magnetization augmentation part 24.0508030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5261 0.9357 0.1166 free energy = -0.497487588045E+03 energy without entropy= -0.497432730955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1033344E+00 (-0.3785390E-01) number of electron 319.9999997 magnetization augmentation part 24.3270544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 1.6221 0.9513 0.0984 free energy = -0.497384253643E+03 energy without entropy= -0.497362822692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9686991E-02 (-0.1063368E-01) number of electron 319.9999998 magnetization augmentation part 24.2693715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8246 2.0838 0.9493 0.0970 0.1684 free energy = -0.497393940634E+03 energy without entropy= -0.497356133672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2226876E-01 (-0.4853325E-02) number of electron 319.9999997 magnetization augmentation part 24.2899347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 2.2473 0.9188 0.9188 0.0971 0.1551 free energy = -0.497371671879E+03 energy without entropy= -0.497333898534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3395897E-03 (-0.5385939E-03) number of electron 319.9999998 magnetization augmentation part 24.2814554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9205 2.4241 0.9906 0.9906 0.8677 0.0971 0.1531 free energy = -0.497371332289E+03 energy without entropy= -0.497329739626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1078983E-03 (-0.3158131E-03) number of electron 319.9999998 magnetization augmentation part 24.2732025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 2.5400 1.1484 1.1484 0.8270 0.8270 0.0971 0.1526 free energy = -0.497371440187E+03 energy without entropy= -0.497326982129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1476149E-03 (-0.4972881E-03) number of electron 319.9999998 magnetization augmentation part 24.2880017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 2.6355 1.5367 1.2777 0.9081 0.9081 0.6715 0.0971 0.1525 free energy = -0.497371587802E+03 energy without entropy= -0.497332396143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1344431E-04 (-0.6430856E-03) number of electron 319.9999998 magnetization augmentation part 24.2723487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 2.7697 1.9453 0.9020 0.9020 1.0361 1.0361 0.4469 0.0971 0.1525 free energy = -0.497371574358E+03 energy without entropy= -0.497326893314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3131237E-03 (-0.1265554E-03) number of electron 319.9999998 magnetization augmentation part 24.2803542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 2.7021 1.9528 1.1758 1.1758 0.8820 0.8820 0.9254 0.4657 0.0971 0.1525 free energy = -0.497371261234E+03 energy without entropy= -0.497329064506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3868015E-05 (-0.1262333E-05) number of electron 319.9999998 magnetization augmentation part 24.2803542 magnetization free energy = -0.497371265102E+03 energy without entropy= -0.497328766500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3263 2 -41.3263 3 -44.4419 4 -44.4419 5 -99.3230 6 -96.2146 7 -99.3230 8 -96.2142 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0.00000 0.00000 0.00000 0.00000 vdW -6.30832 -6.93542 -5.97701 -0.01562 0.19664 0.03446 ------------------------------------------------------------------------------------- Total 2.85901 0.45979 -3.45174 -1.24831 1.10976 3.14102 in kB 2.46791 0.39689 -2.97955 -1.07754 0.95795 2.71134 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.088870 3.51022 4.86662 15.19062 0.077427 0.030165 -0.088870 6.78475 9.03092 21.06748 -0.049092 0.014347 -0.027283 3.17951 4.08063 21.06748 -0.049092 0.014347 -0.027283 3.21803 8.13350 18.46982 -0.325822 0.293090 0.128753 4.00606 1.82620 12.45438 -0.274472 -0.295827 -0.132144 6.82326 3.18321 18.46982 -0.325822 0.293090 0.128753 0.40082 6.77650 12.45438 -0.274472 -0.295827 -0.132144 0.77842 2.27215 18.74325 0.231920 -0.234585 0.069061 6.61699 7.83896 12.21672 -0.100551 0.079896 0.058704 4.38365 7.22245 18.74325 0.231920 -0.234585 0.069061 3.01175 2.88866 12.21672 -0.100551 0.079896 0.058704 3.12016 9.09497 19.65363 -0.056989 -0.188667 0.027991 4.00641 0.79075 11.43440 0.026738 0.129074 0.064872 6.72539 4.14467 19.65363 -0.056989 -0.188667 0.027991 0.40117 5.74104 11.43440 0.026738 0.129074 0.064872 3.46274 8.85282 17.23161 -0.018685 0.097980 -0.123674 3.68399 1.16678 13.83361 -0.097660 -0.006540 0.048969 7.06797 3.90252 17.23161 -0.018685 0.097980 -0.123674 0.07875 6.11708 13.83361 -0.097660 -0.006540 0.048969 1.98212 7.32320 18.46387 -0.011435 -0.080201 0.000529 5.36282 2.44168 12.63364 0.123821 0.094223 0.066625 5.58736 2.37291 18.46387 -0.011435 -0.080201 0.000529 1.75758 7.39198 12.63364 0.123821 0.094223 0.066625 1.46847 0.69879 16.37462 0.210307 0.076948 0.143444 5.41632 9.06727 14.24911 0.241559 -0.100777 -0.097901 5.07370 5.64909 16.37462 0.210307 0.076948 0.143444 1.81109 4.11697 14.24911 0.241559 -0.100777 -0.097901 2.43240 4.94173 17.05861 -0.262281 -0.187674 -0.178643 4.94523 4.86948 13.77453 0.087554 -0.099705 -0.093672 6.03764 -0.00856 17.05861 -0.262281 -0.187674 -0.178643 1.34000 9.81978 13.77453 0.087554 -0.099705 -0.093672 0.28411 7.84136 15.79277 0.021125 -0.034373 0.116097 6.58847 1.91491 14.85187 0.068322 0.290656 -0.022550 3.88934 2.89107 15.79277 0.021125 -0.034373 0.116097 2.98323 6.86520 14.85187 0.068322 0.290656 -0.022550 1.02725 0.45562 20.49841 -0.111065 0.178280 -0.014302 1.05050 7.89251 22.08102 0.108155 0.078565 0.112934 4.63248 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0.058004 5.80508 5.38946 13.80087 -0.141707 -0.041557 -0.045762 5.20304 9.38305 16.91506 0.133093 0.154659 0.058004 2.19985 0.43916 13.80087 -0.141707 -0.041557 -0.045762 2.13524 5.83774 17.31865 -0.018426 0.045077 0.082741 5.09162 4.13145 13.12870 -0.067818 0.036449 0.083365 5.74048 0.88744 17.31865 -0.018426 0.045077 0.082741 1.48639 9.08174 13.12870 -0.067818 0.036449 0.083365 1.25120 7.71242 15.85456 0.159868 -0.021964 -0.080688 6.04428 2.08767 13.99752 0.192038 -0.072903 -0.082534 4.85644 2.76212 15.85456 0.159868 -0.021964 -0.080688 2.43904 7.03796 13.99752 0.192038 -0.072903 -0.082534 0.03708 7.17912 15.06245 0.122921 -0.017998 -0.083355 0.15794 2.50656 14.74100 -0.122625 -0.144630 0.083895 3.64231 2.22882 15.06245 0.122921 -0.017998 -0.083355 3.76317 7.45685 14.74100 -0.122625 -0.144630 0.083895 0.77024 1.13490 19.76685 0.083221 -0.108179 0.025264 0.58372 7.27140 22.67180 0.111110 -0.124644 -0.017910 4.37548 6.08520 19.76685 0.083221 -0.108179 0.025264 4.18896 2.32111 22.67180 0.111110 -0.124644 -0.017910 1.82378 9.85862 20.10605 0.096574 -0.076985 -0.061173 1.95750 8.01886 22.41827 -0.074001 -0.041416 -0.083671 5.42902 4.90833 20.10605 0.096574 -0.076985 -0.061173 5.56273 3.06856 22.41827 -0.074001 -0.041416 -0.083671 0.73675 4.78708 20.26996 -0.182700 -0.159959 -0.136332 1.12700 2.84641 22.32682 -0.054182 0.000829 0.068656 4.34198 -0.16322 20.26996 -0.182700 -0.159959 -0.136332 4.73223 7.79671 22.32682 -0.054182 0.000829 0.068656 1.58647 6.10071 20.44771 0.029050 0.122562 -0.119061 1.72326 1.72053 21.41749 0.004143 0.019719 0.034965 5.19171 1.15042 20.44771 0.029050 0.122562 -0.119061 5.32849 6.67082 21.41749 0.004143 0.019719 0.034965 2.40945 5.02839 23.62090 0.031377 0.031114 -0.023008 2.38692 2.70868 19.00795 0.140896 0.091619 0.062679 6.01468 0.07810 23.62090 0.031377 0.031114 -0.023008 5.99216 7.65897 19.00795 0.140896 0.091619 0.062679 0.35855 0.17664 23.57373 0.034296 -0.031702 0.023777 0.40118 7.70630 18.87353 -0.057000 0.093975 0.186560 3.96379 5.12694 23.57373 0.034296 -0.031702 0.023777 4.00642 2.75600 18.87353 -0.057000 0.093975 0.186560 ----------------------------------------------------------------------------------- total drift: -0.092748 0.037569 0.008214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4236931611 eV energy without entropy= -502.3811945588 energy(sigma->0) = -502.40244386 d Force = 0.2331818E-01[-0.554E-02, 0.522E-01] d Energy = 0.2336281E-01-0.446E-04 d Force = 0.6377768E+01[ 0.717E+01, 0.558E+01] d Ewald = 0.6380112E+01-0.234E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3086586E-02 (-0.1927244E+01) number of electron 319.9999996 magnetization augmentation part 24.2739556 magnetization free energy = -0.497374347820E+03 energy without entropy= -0.497334550121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4562457E-01 (-0.3941098E-01) number of electron 319.9999996 magnetization augmentation part 24.1866093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4121 0.4121 free energy = -0.497419972391E+03 energy without entropy= -0.497357861526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2462280E-01 (-0.2717382E-02) number of electron 319.9999996 magnetization augmentation part 24.3268734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5475 0.9288 0.1663 free energy = -0.497444595193E+03 energy without entropy= -0.497423400844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1733218E-01 (-0.2690790E-02) number of electron 319.9999996 magnetization augmentation part 24.3152684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5095 0.9413 0.2121 0.3752 free energy = -0.497427263011E+03 energy without entropy= -0.497407098815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.4796502E-03 (-0.1307630E-01) number of electron 319.9999996 magnetization augmentation part 24.3074045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7130 1.5545 0.9438 0.1950 0.1585 free energy = -0.497426783361E+03 energy without entropy= -0.497405681899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1179187E-01 (-0.6697992E-03) number of electron 319.9999996 magnetization augmentation part 24.2012296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7840 2.0991 1.0256 0.3159 0.3159 0.1633 free energy = -0.497414991491E+03 energy without entropy= -0.497357245153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2480092E-02 (-0.7620303E-02) number of electron 319.9999996 magnetization augmentation part 24.3022445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7958 2.2934 0.9382 0.7943 0.2921 0.2921 0.1647 free energy = -0.497412511400E+03 energy without entropy= -0.497385707113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4987220E-02 (-0.3308607E-03) number of electron 319.9999996 magnetization augmentation part 24.2717105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9027 2.4004 1.2135 1.2135 0.7677 0.2798 0.2798 0.1646 free energy = -0.497407524179E+03 energy without entropy= -0.497366557363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1701036E-02 (-0.8669693E-03) number of electron 319.9999996 magnetization augmentation part 24.2451621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 2.5606 1.6859 1.1900 0.8275 0.8064 0.2868 0.2868 0.1645 free energy = -0.497409225215E+03 energy without entropy= -0.497360268774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1607875E-02 (-0.1383718E-02) number of electron 319.9999996 magnetization augmentation part 24.2673140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 2.6432 1.9169 1.1433 0.7958 0.7958 0.7457 0.2869 0.2869 0.1645 free energy = -0.497407617340E+03 energy without entropy= -0.497364990022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1199143E-03 (-0.6935883E-03) number of electron 319.9999996 magnetization augmentation part 24.2663668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 2.5339 1.6200 1.3142 0.9224 0.9224 0.8846 0.1645 0.2870 0.2870 0.5502 free energy = -0.497407737255E+03 energy without entropy= -0.497364861181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2772018E-03 (-0.2659231E-03) number of electron 319.9999996 magnetization augmentation part 24.2686623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 2.4855 1.6893 1.6893 1.3516 1.0779 0.7496 0.7496 0.1645 0.2870 0.2870 0.4765 free energy = -0.497407460053E+03 energy without entropy= -0.497365139809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8772087E-05 (-0.1997015E-04) number of electron 319.9999996 magnetization augmentation part 24.2689938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 2.4743 1.8363 1.3710 1.3710 0.9418 0.8245 0.8245 0.7654 0.1645 0.2870 0.2870 0.4628 free energy = -0.497407451281E+03 energy without entropy= -0.497365219039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5535963E-05 (-0.5279619E-06) number of electron 319.9999996 magnetization augmentation part 24.2689938 magnetization free energy = -0.497407445745E+03 energy without entropy= -0.497365710884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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----------------------------------------------------------------------------------- -0.09623 -0.08586 15.19337 0.071986 0.039254 -0.101335 3.50900 4.86443 15.19337 0.071986 0.039254 -0.101335 6.78439 9.03361 21.07018 -0.037888 0.017219 -0.067495 3.17915 4.08332 21.07018 -0.037888 0.017219 -0.067495 3.21360 8.13463 18.47440 -0.094546 -0.043511 0.007744 3.99961 1.82205 12.45448 -0.136770 -0.096588 -0.020214 6.81883 3.18433 18.47440 -0.094546 -0.043511 0.007744 0.39437 6.77234 12.45448 -0.136770 -0.096588 -0.020214 0.78198 2.27128 18.74372 0.068969 -0.097335 -0.001708 6.61466 7.84172 12.21919 -0.044310 0.003510 0.056158 4.38722 7.22158 18.74372 0.068969 -0.097335 -0.001708 3.00942 2.89142 12.21919 -0.044310 0.003510 0.056158 3.11804 9.08133 19.66213 -0.099656 -0.010081 0.179951 4.00413 0.79298 11.43058 0.015270 0.095091 0.067739 6.72327 4.13104 19.66213 -0.099656 -0.010081 0.179951 0.39889 5.74328 11.43058 0.015270 0.095091 0.067739 3.45918 8.85999 17.23866 -0.085123 0.057102 -0.052370 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0.297185 -0.045677 1.02678 0.46085 20.49688 -0.016020 0.063786 0.044076 1.05236 7.90422 22.08513 0.002024 0.016022 0.150403 4.63201 5.41114 20.49688 -0.016020 0.063786 0.044076 4.65759 2.95392 22.08513 0.002024 0.016022 0.150403 1.49548 5.19981 20.81068 0.227634 0.146433 -0.041470 1.98180 2.51107 21.99664 -0.030099 0.063829 0.004829 5.10072 0.24951 20.81068 0.227634 0.146433 -0.041470 5.58704 7.46136 21.99664 -0.030099 0.063829 0.004829 3.15846 5.23925 23.02868 -0.014443 0.021143 0.011553 3.24348 2.84332 19.50548 -0.053779 -0.002697 -0.157330 6.76370 0.28896 23.02868 -0.014443 0.021143 0.011553 6.84872 7.79361 19.50548 -0.053779 -0.002697 -0.157330 1.31400 1.24533 17.16990 0.010361 -0.006865 -0.007309 5.72864 8.63164 13.39162 0.009539 -0.056683 0.083356 4.91924 6.19563 17.16990 0.010361 -0.006865 -0.007309 2.12340 3.68134 13.39162 0.009539 -0.056683 0.083356 2.32916 0.24766 16.48292 -0.168051 -0.005729 0.033598 4.77184 9.79096 14.00007 -0.143960 -0.034637 0.016236 5.93439 5.19796 16.48292 -0.168051 -0.005729 0.033598 1.16660 4.84066 14.00007 -0.143960 -0.034637 0.016236 1.59219 4.43530 16.91873 0.047492 0.073971 0.036549 5.80206 5.39421 13.80304 -0.161466 -0.090811 -0.052169 5.19742 9.38559 16.91873 0.047492 0.073971 0.036549 2.19683 0.44391 13.80304 -0.161466 -0.090811 -0.052169 2.13099 5.83773 17.31580 0.019870 -0.010103 0.075672 5.09070 4.13192 13.13278 -0.038425 -0.066181 -0.003627 5.73622 0.88743 17.31580 0.019870 -0.010103 0.075672 1.48546 9.08221 13.13278 -0.038425 -0.066181 -0.003627 1.26720 7.71175 15.83155 -0.006516 -0.001176 -0.092324 6.04336 2.09089 13.99792 0.214365 -0.094169 -0.069663 4.87244 2.76146 15.83155 -0.006516 -0.001176 -0.092324 2.43813 7.04118 13.99792 0.214365 -0.094169 -0.069663 0.03160 7.18194 15.06529 0.144594 -0.011631 -0.059406 0.17330 2.49810 14.72321 -0.156916 -0.155770 0.104896 3.63683 2.23165 15.06529 0.144594 -0.011631 -0.059406 3.77853 7.44839 14.72321 -0.156916 -0.155770 0.104896 0.77535 1.14079 19.76683 0.041302 -0.044036 -0.048598 0.58643 7.27084 22.66644 0.167919 -0.072821 -0.070759 4.38058 6.09108 19.76683 0.041302 -0.044036 -0.048598 4.19167 2.32055 22.66644 0.167919 -0.072821 -0.070759 1.82269 9.85984 20.10516 0.035473 -0.045763 -0.021759 1.96209 8.01968 22.41502 -0.027758 -0.046101 -0.067683 5.42793 4.90954 20.10516 0.035473 -0.045763 -0.021759 5.56732 3.06938 22.41502 -0.027758 -0.046101 -0.067683 0.72920 4.78086 20.28092 -0.052306 -0.087554 -0.063909 1.12720 2.84288 22.32599 -0.046272 -0.000446 0.068583 4.33444 -0.16943 20.28092 -0.052306 -0.087554 -0.063909 4.73244 7.79317 22.32599 -0.046272 -0.000446 0.068583 1.59117 6.09691 20.42797 0.002605 -0.053975 -0.052862 1.72987 1.72190 21.41579 0.000204 0.028550 0.042373 5.19640 1.14662 20.42797 0.002605 -0.053975 -0.052862 5.33511 6.67220 21.41579 0.000204 0.028550 0.042373 2.41226 5.02386 23.62195 -0.032345 0.025305 -0.006453 2.39035 2.71485 19.00790 0.086276 0.077957 0.018018 6.01749 0.07356 23.62195 -0.032345 0.025305 -0.006453 5.99558 7.66515 19.00790 0.086276 0.077957 0.018018 0.35650 0.17323 23.57259 0.036314 -0.024973 -0.006381 0.40411 7.70846 18.87011 -0.037922 0.089684 0.164153 3.96174 5.12353 23.57259 0.036314 -0.024973 -0.006381 4.00935 2.75817 18.87011 -0.037922 0.089684 0.164153 ----------------------------------------------------------------------------------- total drift: -0.077944 0.101404 -0.013619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4598543152 eV energy without entropy= -502.4181194549 energy(sigma->0) = -502.43898689 d Force = 0.3596190E-01[ 0.214E-01, 0.505E-01] d Energy = 0.3616115E-01-0.199E-03 d Force = 0.1101035E+02[ 0.113E+02, 0.107E+02] d Ewald = 0.1101139E+02-0.104E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036161 1 .order -0.035962 -0.050532 -0.021391 (g-gl).g = 0.199E+00 g.g = 0.199E+00 gl.gl = 0.177E+00 g(Force) = 0.199E+00 g(Stress)= 0.000E+00 ortho =-0.116E-01 gamma = 1.12564 trial = 0.27131 opt step = 0.45757 (harmonic = 0.47046) maximal distance =0.02698457 next E = -502.467262 (d E = -0.04357) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7767456E-02 (-0.9073176E+00) number of electron 319.9999997 magnetization augmentation part 24.2649429 magnetization free energy = -0.497399683825E+03 energy without entropy= -0.497359623915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2052505E-01 (-0.1853783E-01) number of electron 319.9999997 magnetization augmentation part 24.2139709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4859 0.4859 free energy = -0.497420208875E+03 energy without entropy= -0.497364591831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1886305E-01 (-0.1246886E-02) number of electron 319.9999997 magnetization augmentation part 24.3139155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5621 0.9579 0.1662 free energy = -0.497439071926E+03 energy without entropy= -0.497417787649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1597088E-01 (-0.8606778E-03) number of electron 319.9999997 magnetization augmentation part 24.3032075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5966 0.9922 0.2147 0.5829 free energy = -0.497423101047E+03 energy without entropy= -0.497400297761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.2172588E-02 (-0.5141599E-02) number of electron 319.9999997 magnetization augmentation part 24.2553205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7042 1.5688 0.9462 0.1918 0.1102 free energy = -0.497425273635E+03 energy without entropy= -0.497387794255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.8133477E-04 (-0.2613866E-02) number of electron 319.9999997 magnetization augmentation part 24.1740574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7315 2.0032 1.0099 0.2694 0.2694 0.1056 free energy = -0.497425354970E+03 energy without entropy= -0.497363257790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9292800E-02 (-0.2681661E-03) number of electron 319.9999997 magnetization augmentation part 24.2833586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7828 2.2592 0.8952 0.8952 0.2709 0.2709 0.1053 free energy = -0.497416062169E+03 energy without entropy= -0.497382989260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5929948E-03 (-0.4273274E-04) number of electron 319.9999997 magnetization augmentation part 24.2512184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 2.4374 1.1690 1.1690 0.7569 0.2553 0.2553 0.1053 free energy = -0.497415469175E+03 energy without entropy= -0.497370267908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1080791E-03 (-0.1306332E-04) number of electron 319.9999997 magnetization augmentation part 24.2489480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 2.5706 1.4256 1.2993 0.7816 0.7816 0.2581 0.2581 0.1053 free energy = -0.497415577254E+03 energy without entropy= -0.497369556600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1069852E-03 (-0.3811112E-05) number of electron 319.9999997 magnetization augmentation part 24.2514177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 2.5160 1.7712 1.3438 1.0553 0.8138 0.8138 0.2575 0.2575 0.1053 free energy = -0.497415470268E+03 energy without entropy= -0.497370194024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2258681E-03 (-0.2388205E-05) number of electron 319.9999997 magnetization augmentation part 24.2605777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 2.5403 2.0677 1.2062 1.2062 1.0198 0.7610 0.7610 0.2575 0.2575 0.1053 free energy = -0.497415244400E+03 energy without entropy= -0.497373090754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8137165E-05 (-0.2286839E-05) number of electron 319.9999997 magnetization augmentation part 24.2605777 magnetization free energy = -0.497415236263E+03 energy without entropy= -0.497373739310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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----------------------------------------------------------------------------------- -0.09707 -0.08737 15.19526 0.069870 0.047846 -0.109372 3.50817 4.86292 15.19526 0.069870 0.047846 -0.109372 6.78414 9.03546 21.07203 -0.029628 0.019704 -0.092228 3.17890 4.08516 21.07203 -0.029628 0.019704 -0.092228 3.21056 8.13540 18.47755 0.061222 -0.272527 -0.084098 3.99518 1.81919 12.45456 -0.045888 0.037610 0.063421 6.81579 3.18511 18.47755 0.061222 -0.272527 -0.084098 0.38995 6.76948 12.45456 -0.045888 0.037610 0.063421 0.78443 2.27068 18.74404 -0.043810 -0.000456 -0.047972 6.61305 7.84361 12.22089 -0.009031 -0.051667 0.050578 4.38966 7.22098 18.74404 -0.043810 -0.000456 -0.047972 3.00782 2.89332 12.22089 -0.009031 -0.051667 0.050578 3.11658 9.07197 19.66797 -0.128692 0.105221 0.288053 4.00256 0.79452 11.42796 0.002462 0.063822 0.063429 6.72182 4.12168 19.66797 -0.128692 0.105221 0.288053 0.39732 5.74481 11.42796 0.002462 0.063822 0.063429 3.45673 8.86491 17.24350 -0.132045 0.024243 0.007100 3.66621 1.15920 13.83568 -0.053368 0.006290 -0.053771 7.06197 3.91462 17.24350 -0.132045 0.024243 0.007100 0.06098 6.10949 13.83568 -0.053368 0.006290 -0.053771 1.98137 7.30861 18.47088 0.096642 0.059325 -0.040214 5.36021 2.43497 12.64928 -0.158840 -0.042422 -0.008951 5.58660 2.35831 18.47088 0.096642 0.059325 -0.040214 1.75497 7.38527 12.64928 -0.158840 -0.042422 -0.008951 1.47072 0.71200 16.36976 0.012023 0.103944 0.018832 5.41087 9.05593 14.25063 0.096046 0.092931 -0.020348 5.07595 5.66230 16.36976 0.012023 0.103944 0.018832 1.80563 4.10563 14.25063 0.096046 0.092931 -0.020348 2.42416 4.93521 17.06508 -0.132568 0.042905 -0.169986 4.94708 4.86045 13.78393 0.049031 0.142382 0.065444 6.02940 -0.01508 17.06508 -0.132568 0.042905 -0.169986 1.34184 9.81074 13.78393 0.049031 0.142382 0.065444 0.30244 7.84249 15.79138 0.271404 -0.107229 0.099710 6.60370 1.91702 14.84661 0.053702 0.306737 -0.070101 3.90767 2.89219 15.79138 0.271404 -0.107229 0.099710 2.99846 6.86731 14.84661 0.053702 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-0.099997 0.58830 7.27046 22.66277 0.208330 -0.032500 -0.109500 4.38409 6.09512 19.76683 0.012424 0.000924 -0.099997 4.19353 2.32016 22.66277 0.208330 -0.032500 -0.109500 1.82194 9.86067 20.10455 -0.006390 -0.023084 0.004809 1.96524 8.02024 22.41279 0.001898 -0.048938 -0.058843 5.42718 4.91038 20.10455 -0.006390 -0.023084 0.004809 5.57048 3.06995 22.41279 0.001898 -0.048938 -0.058843 0.72402 4.77659 20.28844 0.036379 -0.035947 -0.016714 1.12734 2.84045 22.32542 -0.041090 -0.000365 0.068489 4.32925 -0.17370 20.28844 0.036379 -0.035947 -0.016714 4.73258 7.79075 22.32542 -0.041090 -0.000365 0.068489 1.59439 6.09430 20.41442 -0.019525 -0.186064 0.003573 1.73441 1.72284 21.41463 -0.003011 0.035601 0.047408 5.19962 1.14401 20.41442 -0.019525 -0.186064 0.003573 5.33965 6.67314 21.41463 -0.003011 0.035601 0.047408 2.41419 5.02075 23.62268 -0.075422 0.022368 0.003252 2.39270 2.71909 19.00786 0.048755 0.069421 -0.012853 6.01942 0.07045 23.62268 -0.075422 0.022368 0.003252 5.99793 7.66938 19.00786 0.048755 0.069421 -0.012853 0.35509 0.17090 23.57181 0.037172 -0.018517 -0.028104 0.40612 7.70995 18.86777 -0.025374 0.087169 0.148455 3.96033 5.12119 23.57181 0.037172 -0.018517 -0.028104 4.01136 2.75966 18.86777 -0.025374 0.087169 0.148455 ----------------------------------------------------------------------------------- total drift: -0.043600 0.069665 -0.001285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4676097627 eV energy without entropy= -502.4261128091 energy(sigma->0) = -502.44686129 d Force = 0.7591957E-02[ 0.497E-03, 0.147E-01] d Energy = 0.7755447E-02-0.163E-03 d Force = 0.7943471E+01[ 0.810E+01, 0.779E+01] d Ewald = 0.7943844E+01-0.373E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1762911E-01 (-0.6777406E+00) number of electron 319.9999998 magnetization augmentation part 24.2834463 magnetization free energy = -0.497432873506E+03 energy without entropy= -0.497395532505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4396796E-01 (-0.1469040E-01) number of electron 319.9999999 magnetization augmentation part 24.1105003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1231 0.1231 free energy = -0.497476841462E+03 energy without entropy= -0.497411318410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2626866E-01 (-0.5915399E-02) number of electron 319.9999998 magnetization augmentation part 24.3124312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5400 1.0072 0.0727 free energy = -0.497450572801E+03 energy without entropy= -0.497426935582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4548619E-02 (-0.3709411E-03) number of electron 319.9999998 magnetization augmentation part 24.2998185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 0.0739 1.0301 1.5201 free energy = -0.497446024183E+03 energy without entropy= -0.497416866912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2007509E-02 (-0.3778004E-03) number of electron 319.9999998 magnetization augmentation part 24.2708448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 1.5994 1.0317 0.0739 0.2195 free energy = -0.497444016674E+03 energy without entropy= -0.497403005968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5645222E-03 (-0.1788955E-02) number of electron 319.9999998 magnetization augmentation part 24.2687112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 2.0403 1.0099 0.8912 0.0738 0.0778 free energy = -0.497444581196E+03 energy without entropy= -0.497403107393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7969017E-03 (-0.3848755E-03) number of electron 319.9999998 magnetization augmentation part 24.2666249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8701 2.1388 1.0150 1.0150 0.9005 0.0739 0.0777 free energy = -0.497443784294E+03 energy without entropy= -0.497400797749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6829949E-04 (-0.6987914E-05) number of electron 319.9999998 magnetization augmentation part 24.2718838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 1.9840 1.5171 1.5171 0.9567 0.9567 0.0739 0.0777 free energy = -0.497443715995E+03 energy without entropy= -0.497402558882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5860420E-07 (-0.1329819E-05) number of electron 319.9999998 magnetization augmentation part 24.2718838 magnetization free energy = -0.497443715936E+03 energy without entropy= -0.497403258049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3367 2 -41.3367 3 -44.4631 4 -44.4631 5 -99.3480 6 -96.2063 7 -99.3480 8 -96.2064 9 -79.1913 10 -75.9624 11 -79.1913 12 -75.9622 13 -79.2692 14 -75.7065 15 -79.2692 16 -75.7070 17 -78.6801 18 -76.2974 19 -78.6801 20 -76.2974 21 -78.9422 22 -76.1590 23 -78.9422 24 -76.1597 25 -78.1667 26 -77.0069 27 -78.1667 28 -77.0069 29 -78.2315 30 -76.5637 31 -78.2315 32 -76.5638 33 -77.4228 34 -77.3451 35 -77.4228 36 -77.3451 37 -80.1029 38 -81.5009 39 -80.1029 40 -81.5009 41 -80.0610 42 -80.9286 43 -80.0610 44 -80.9286 45 -81.5960 46 -79.4848 47 -81.5960 48 -79.4848 49 -42.1139 50 -39.9626 51 -42.1139 52 -39.9626 53 -41.8854 54 -40.1063 55 -41.8854 56 -40.1063 57 -41.8992 58 -39.7260 59 -41.8992 60 -39.7261 61 -41.9765 62 -39.9826 63 -41.9765 64 -39.9826 65 -41.2936 66 -39.8865 67 -41.2936 68 -39.8865 69 -40.2571 70 -41.1174 71 -40.2571 72 -41.1174 73 -42.8216 74 -45.1835 75 -42.8216 76 -45.1835 77 -42.9665 78 -45.3578 79 -42.9665 80 -45.3578 81 -42.6747 82 -44.9643 83 -42.6747 84 -44.9643 85 -43.8407 86 -43.7386 87 -43.8407 88 -43.7386 89 -45.3806 90 -42.8071 91 -45.3806 92 -42.8071 93 -45.3278 94 -42.6472 95 -45.3278 96 -42.6472 E-fermi : -2.0829 XC(G=0): -4.3970 alpha+bet : -3.1374 Fermi energy: -2.0828679602 k-point 1 : 0.0000 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----------------------------------------------------------------------------------- total drift: -0.052950 0.035819 -0.011497 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4964782636 eV energy without entropy= -502.4560203768 energy(sigma->0) = -502.47624932 d Force = 0.2901790E-01[ 0.198E-01, 0.383E-01] d Energy = 0.2886850E-01 0.149E-03 d Force = 0.1574841E+00[ 0.253E+00, 0.617E-01] d Ewald = 0.1572233E+00 0.261E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028869 1 .order -0.029018 -0.038252 -0.019784 (g-gl).g = 0.839E-01 g.g = 0.123E+00 gl.gl = 0.199E+00 g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.267E-02 gamma = 0.42126 trial = 0.30856 opt step = 0.67863 (harmonic = 0.63912) maximal distance =0.02033627 next E = -502.508084 (d E = -0.04047) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5407625E-02 (-0.9739955E+00) number of electron 319.9999991 magnetization augmentation part 24.2963223 magnetization free energy = -0.497438308369E+03 energy without entropy= -0.497402239661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6102556E-01 (-0.2101292E-01) number of electron 319.9999992 magnetization augmentation part 24.0975588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1279 0.1279 free energy = -0.497499333928E+03 energy without entropy= -0.497435284499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3624663E-01 (-0.1579174E-01) number of electron 319.9999991 magnetization augmentation part 24.3252987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5415 1.0063 0.0767 free energy = -0.497463087300E+03 energy without entropy= -0.497440802270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5323679E-02 (-0.5282636E-03) number of electron 319.9999991 magnetization augmentation part 24.3159322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 0.0780 1.0269 1.5185 free energy = -0.497457763621E+03 energy without entropy= -0.497431943228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2898123E-02 (-0.7361622E-03) number of electron 319.9999991 magnetization augmentation part 24.2854078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 1.5975 1.0276 0.0780 0.1554 free energy = -0.497454865497E+03 energy without entropy= -0.497416370568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4074693E-03 (-0.2550600E-02) number of electron 319.9999991 magnetization augmentation part 24.2839574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8192 2.0437 0.9667 0.9262 0.0780 0.0816 free energy = -0.497454458028E+03 energy without entropy= -0.497414853892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4878468E-03 (-0.3180967E-03) number of electron 319.9999991 magnetization augmentation part 24.2761315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 2.1072 0.9496 0.9798 0.9798 0.0780 0.0814 free energy = -0.497453970181E+03 energy without entropy= -0.497410999004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1147588E-03 (-0.9311813E-05) number of electron 319.9999991 magnetization augmentation part 24.2833269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 2.0582 1.5382 1.5382 0.9508 0.9508 0.0780 0.0814 free energy = -0.497453855422E+03 energy without entropy= -0.497413356791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1370900E-06 (-0.2069976E-05) number of electron 319.9999991 magnetization augmentation part 24.2833269 magnetization free energy = -0.497453855285E+03 energy without entropy= -0.497413820705E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3549 2 -41.3549 3 -44.4720 4 -44.4720 5 -99.3652 6 -96.1976 7 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-.640E-04 -.164E-03 0.368E+02 0.594E+01 -.260E+02 -.436E+02 -.688E+01 0.221E+02 0.670E+01 0.967E+00 0.377E+01 0.274E-03 0.144E-03 0.205E-02 -.696E+02 0.526E+01 -.228E+03 0.766E+02 -.629E+01 0.232E+03 -.689E+01 0.103E+01 -.437E+01 -.161E-03 0.114E-03 -.465E-04 -.325E+02 0.483E+01 -.133E+02 0.386E+02 -.548E+01 0.845E+01 -.595E+01 0.692E+00 0.480E+01 -.201E-03 0.740E-04 0.222E-02 -.696E+02 0.526E+01 -.228E+03 0.766E+02 -.629E+01 0.232E+03 -.689E+01 0.103E+01 -.437E+01 -.160E-03 0.110E-03 -.460E-04 -.325E+02 0.483E+01 -.133E+02 0.386E+02 -.548E+01 0.845E+01 -.595E+01 0.692E+00 0.480E+01 -.194E-03 0.452E-04 0.208E-02 ----------------------------------------------------------------------------------------------- -.300E+02 -.593E+01 0.177E+02 -.391E-12 -.715E-12 0.399E-11 0.300E+02 0.592E+01 -.182E+02 0.735E-03 0.127E-01 0.543E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09606 -0.08812 15.19458 0.040711 0.059361 -0.089096 3.50917 4.86218 15.19458 0.040711 0.059361 -0.089096 6.78279 9.03893 21.07185 -0.002686 0.031789 -0.087502 3.17756 4.08864 21.07185 -0.002686 0.031789 -0.087502 3.20790 8.12767 18.47962 0.182377 0.138278 0.097921 3.98688 1.81604 12.45674 0.053746 0.124116 0.125235 6.81313 3.17737 18.47962 0.182377 0.138278 0.097921 0.38165 6.76633 12.45674 0.053746 0.124116 0.125235 0.78675 2.26975 18.74297 -0.049155 0.013330 -0.087691 6.61030 7.84483 12.22515 -0.042502 -0.036955 0.036611 4.39199 7.22004 18.74297 -0.049155 0.013330 -0.087691 3.00506 2.89453 12.22515 -0.042502 -0.036955 0.036611 3.11013 9.06105 19.68635 -0.052560 -0.052138 0.067434 4.00023 0.79896 11.42601 -0.024605 -0.015553 0.016429 6.71537 4.11076 19.68635 -0.052560 -0.052138 0.067434 0.39500 5.74925 11.42601 -0.024605 -0.015553 0.016429 3.44866 8.87326 17.25116 -0.150926 -0.101208 0.152027 3.65336 1.15466 13.83521 -0.009381 0.009897 -0.033015 7.05390 3.92297 17.25116 -0.150926 -0.101208 0.152027 0.04812 6.10496 13.83521 -0.009381 0.009897 -0.033015 1.98406 7.30143 18.47394 -0.023410 -0.038727 -0.061071 5.35337 2.42939 12.65876 -0.167160 -0.024341 -0.014071 5.58929 2.35113 18.47394 -0.023410 -0.038727 -0.061071 1.74814 7.37968 12.65876 -0.167160 -0.024341 -0.014071 1.47252 0.72366 16.36735 -0.135928 0.119236 -0.089002 5.41060 9.05189 14.25091 0.015325 0.199281 0.074493 5.07776 5.67395 16.36735 -0.135928 0.119236 -0.089002 1.80537 4.10159 14.25091 0.015325 0.199281 0.074493 2.41467 4.93254 17.06355 0.158755 0.167706 -0.152503 4.94983 4.85947 13.79194 -0.239517 -0.216243 -0.114740 6.01991 -0.01775 17.06355 0.158755 0.167706 -0.152503 1.34460 9.80976 13.79194 -0.239517 -0.216243 -0.114740 0.32277 7.83968 15.79378 -0.177559 -0.093451 -0.015248 6.61497 1.92838 14.84103 -0.436233 -0.194735 0.123408 3.92801 2.88938 15.79378 -0.177559 -0.093451 -0.015248 3.00974 6.87868 14.84103 -0.436233 -0.194735 0.123408 1.02765 0.46928 20.49701 0.040743 0.019269 0.014631 1.05358 7.92376 22.09812 0.000459 0.211954 -0.022619 4.63288 5.41958 20.49701 0.040743 0.019269 0.014631 4.65882 2.97347 22.09812 0.000459 0.211954 -0.022619 1.49473 5.21226 20.81753 -0.062085 -0.297506 -0.131757 1.98563 2.51585 21.99726 -0.044171 0.068242 -0.000736 5.09996 0.26197 20.81753 -0.062085 -0.297506 -0.131757 5.59086 7.46615 21.99726 -0.044171 0.068242 -0.000736 3.15538 5.25047 23.03000 -0.007125 0.008723 0.084155 3.24915 2.85194 19.49610 -0.028289 0.103777 0.207082 6.76061 0.30018 23.03000 -0.007125 0.008723 0.084155 6.85438 7.80223 19.49610 -0.028289 0.103777 0.207082 1.30978 1.24764 17.16994 -0.009911 0.084941 0.123711 5.72511 8.62673 13.39354 0.038120 -0.079568 -0.024209 4.91501 6.19794 17.16994 -0.009911 0.084941 0.123711 2.11987 3.67644 13.39354 0.038120 -0.079568 -0.024209 2.31678 0.25037 16.48548 0.053852 -0.119984 0.061526 4.75413 9.77788 14.01018 -0.012465 -0.137097 0.018883 5.92202 5.20066 16.48548 0.053852 -0.119984 0.061526 1.14890 4.82758 14.01018 -0.012465 -0.137097 0.018883 1.58201 4.44037 16.92581 -0.256836 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22.65354 0.072372 -0.246093 0.072192 1.82059 9.86120 20.10377 0.003789 -0.036231 0.031941 1.97014 8.01950 22.40744 0.060606 -0.056528 -0.054170 5.42582 4.91090 20.10377 0.003789 -0.036231 0.031941 5.57537 3.06921 22.40744 0.060606 -0.056528 -0.054170 0.71726 4.76887 20.29943 0.175908 0.076506 0.068369 1.12621 2.83672 22.32678 -0.015104 -0.008191 0.056892 4.32249 -0.18143 20.29943 0.175908 0.076506 0.068369 4.73145 7.78702 22.32678 -0.015104 -0.008191 0.056892 1.59869 6.08420 20.39375 0.014844 0.178069 -0.164994 1.74129 1.72546 21.41439 -0.019519 0.024045 0.042253 5.20393 1.13391 20.39375 0.014844 0.178069 -0.164994 5.34652 6.67575 21.41439 -0.019519 0.024045 0.042253 2.41468 5.01670 23.62389 -0.044080 0.038969 -0.032416 2.39790 2.72787 19.00738 -0.094833 0.030512 -0.148929 6.01992 0.06641 23.62389 -0.044080 0.038969 -0.032416 6.00314 7.67816 19.00738 -0.094833 0.030512 -0.148929 0.35415 0.16670 23.56968 0.039536 -0.017104 -0.038281 0.40838 7.71509 18.86904 0.088769 0.056774 -0.005108 3.95938 5.11700 23.56968 0.039536 -0.017104 -0.038281 4.01362 2.76479 18.86904 0.088769 0.056774 -0.005108 ----------------------------------------------------------------------------------- total drift: -0.003200 0.003584 0.010449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5071093724 eV energy without entropy= -502.4670747924 energy(sigma->0) = -502.48709208 d Force = 0.1069864E-01[-0.233E-02, 0.237E-01] d Energy = 0.1063111E-01 0.675E-04 d Force = 0.4440489E+00[ 0.584E+00, 0.304E+00] d Ewald = 0.4436017E+00 0.447E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1685263E-01 (-0.3565599E+00) number of electron 319.9999987 magnetization augmentation part 24.2878799 magnetization free energy = -0.497470708056E+03 energy without entropy= -0.497432559006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1415460E-01 (-0.7177919E-02) number of electron 319.9999987 magnetization augmentation part 24.2043771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1926 0.1926 free energy = -0.497484862661E+03 energy without entropy= -0.497424942868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2484956E-02 (-0.4526155E-03) number of electron 319.9999987 magnetization augmentation part 24.3203133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5085 0.9282 0.0889 free energy = -0.497482377705E+03 energy without entropy= -0.497458801377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4769683E-02 (-0.1672513E-03) number of electron 319.9999987 magnetization augmentation part 24.3044632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 0.0919 1.0201 1.5920 free energy = -0.497477608022E+03 energy without entropy= -0.497446559011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6369742E-03 (-0.1490296E-03) number of electron 319.9999987 magnetization augmentation part 24.2648456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 1.7634 1.0333 0.0921 0.4884 free energy = -0.497476971048E+03 energy without entropy= -0.497430788719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1050867E-02 (-0.1194843E-02) number of electron 319.9999987 magnetization augmentation part 24.2709982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 2.0659 1.0658 0.8347 0.0921 0.0751 free energy = -0.497478021915E+03 energy without entropy= -0.497434796533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1659906E-02 (-0.5455325E-03) number of electron 319.9999987 magnetization augmentation part 24.2847334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 2.2419 1.2068 1.2068 0.8394 0.0921 0.0754 free energy = -0.497476362009E+03 energy without entropy= -0.497436674544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3054092E-04 (-0.7612308E-05) number of electron 319.9999987 magnetization augmentation part 24.2804360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9979 2.3345 1.3957 1.3957 0.8460 0.8460 0.0921 0.0754 free energy = -0.497476392550E+03 energy without entropy= -0.497435288865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1882395E-04 (-0.1222826E-05) number of electron 319.9999987 magnetization augmentation part 24.2852816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0420 2.5188 1.3990 1.3990 0.9980 0.9980 0.8552 0.0921 0.0754 free energy = -0.497476373726E+03 energy without entropy= -0.497437015805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1956316E-05 (-0.2514965E-06) number of electron 319.9999987 magnetization augmentation part 24.2852816 magnetization free energy = -0.497476371770E+03 energy without entropy= -0.497436332505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3627 2 -41.3627 3 -44.4745 4 -44.4745 5 -99.3787 6 -96.1923 7 -99.3787 8 -96.1925 9 -79.2465 10 -75.9492 11 -79.2465 12 -75.9491 13 -79.2518 14 -75.6878 15 -79.2518 16 -75.6879 17 -78.7191 18 -76.2891 19 -78.7191 20 -76.2892 21 -78.9847 22 -76.1417 23 -78.9847 24 -76.1418 25 -78.1819 26 -77.0098 27 -78.1819 28 -77.0098 29 -78.2571 30 -76.5745 31 -78.2571 32 -76.5745 33 -77.4274 34 -77.3554 35 -77.4275 36 -77.3553 37 -80.0883 38 -81.4954 39 -80.0883 40 -81.4954 41 -80.0605 42 -80.9337 43 -80.0605 44 -80.9337 45 -81.5837 46 -79.5223 47 -81.5837 48 -79.5223 49 -42.1439 50 -39.9602 51 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0.696E+00 0.480E+01 -.476E-04 0.251E-04 -.325E-02 ----------------------------------------------------------------------------------------------- -.294E+02 -.320E+01 0.202E+02 0.163E-12 -.110E-12 -.691E-12 0.294E+02 0.324E+01 -.194E+02 0.310E-03 -.363E-02 -.801E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09544 -0.08794 15.19372 0.022814 0.054163 -0.073748 3.50979 4.86235 15.19372 0.022814 0.054163 -0.073748 6.78232 9.04032 21.07117 0.008325 0.032177 -0.070759 3.17709 4.09002 21.07117 0.008325 0.032177 -0.070759 3.20832 8.12609 18.48101 0.089816 0.179018 0.191320 3.98451 1.81588 12.45837 0.041285 0.074267 0.089020 6.81355 3.17579 18.48101 0.089816 0.179018 0.191320 0.37928 6.76617 12.45837 0.041285 0.074267 0.089020 0.78717 2.26953 18.74198 -0.015635 0.009858 -0.092171 6.60908 7.84497 12.22683 -0.069492 -0.014209 0.033957 4.39241 7.21983 18.74198 -0.015635 0.009858 -0.092171 3.00384 2.89467 12.22683 -0.069492 -0.014209 0.033957 3.10761 9.05705 19.69295 -0.018835 -0.097239 -0.007805 3.99928 0.80033 11.42548 -0.031578 -0.006903 0.026836 6.71285 4.10675 19.69295 -0.018835 -0.097239 -0.007805 0.39405 5.75062 11.42548 -0.031578 -0.006903 0.026836 3.44490 8.87531 17.25480 -0.129183 -0.081630 0.137841 3.64902 1.15322 13.83482 -0.007230 0.009808 -0.018617 7.05013 3.92502 17.25480 -0.129183 -0.081630 0.137841 0.04378 6.10352 13.83482 -0.007230 0.009808 -0.018617 1.98479 7.29876 18.47452 -0.015782 -0.039911 -0.053061 5.34991 2.42736 12.66182 -0.115307 0.006042 -0.019251 5.59002 2.34847 18.47452 -0.015782 -0.039911 -0.053061 1.74467 7.37766 12.66182 -0.115307 0.006042 -0.019251 1.47215 0.72838 16.36591 -0.087562 0.099508 -0.063633 5.41062 9.05197 14.25154 0.026896 0.166074 0.067151 5.07738 5.67868 16.36591 -0.087562 0.099508 -0.063633 1.80539 4.10168 14.25154 0.026896 0.166074 0.067151 2.41265 4.93286 17.06195 0.121745 0.097715 -0.165201 4.94903 4.85759 13.79378 -0.239401 -0.211690 -0.123327 6.01789 -0.01744 17.06195 0.121745 0.097715 -0.165201 1.34380 9.80789 13.79378 -0.239401 -0.211690 -0.123327 0.32826 7.83808 15.79447 -0.161892 -0.080542 -0.021152 6.61559 1.93076 14.84006 -0.337342 -0.172788 0.148669 3.93350 2.88778 15.79447 -0.161892 -0.080542 -0.021152 3.01036 6.88106 14.84006 -0.337342 -0.172788 0.148669 1.02834 0.47103 20.49750 0.031768 0.031183 -0.015778 1.05357 7.92911 22.10134 -0.021612 0.203782 -0.009123 4.63357 5.42133 20.49750 0.031768 0.031183 -0.015778 4.65880 2.97881 22.10134 -0.021612 0.203782 -0.009123 1.49482 5.21359 20.81725 -0.059682 -0.278896 -0.138095 1.98593 2.51753 21.99737 -0.037829 0.066666 -0.003115 5.10005 0.26329 20.81725 -0.059682 -0.278896 -0.138095 5.59116 7.46782 21.99737 -0.037829 0.066666 -0.003115 3.15482 5.25289 23.03099 -0.017230 0.014804 0.077018 3.24989 2.85450 19.49531 -0.039324 0.104890 0.214435 6.76006 0.30260 23.03099 -0.017230 0.014804 0.077018 6.85513 7.80480 19.49531 -0.039324 0.104890 0.214435 1.30885 1.24884 17.17100 -0.011191 0.077913 0.110958 5.72476 8.62489 13.39398 0.031265 -0.063131 -0.010825 4.91409 6.19914 17.17100 -0.011191 0.077913 0.110958 2.11952 3.67459 13.39398 0.031265 -0.063131 -0.010825 2.31430 0.24985 16.48661 0.012904 -0.096538 0.053044 4.75007 9.77391 14.01245 -0.011501 -0.118719 0.005871 5.91953 5.20014 16.48661 0.012904 -0.096538 0.053044 1.14484 4.82361 14.01245 -0.011501 -0.118719 0.005871 1.57807 4.44056 16.92708 -0.201624 -0.094656 -0.033856 5.78879 5.39891 13.80479 0.111102 0.033190 -0.046357 5.18331 9.39086 16.92708 -0.201624 -0.094656 -0.033856 2.18355 0.44862 13.80479 0.111102 0.033190 -0.046357 2.12433 5.83540 17.31344 0.019638 0.010352 0.078666 5.08768 4.12706 13.13907 -0.039427 0.006728 0.079277 5.72956 0.88511 17.31344 0.019638 0.010352 0.078666 1.48245 9.07735 13.13907 -0.039427 0.006728 0.079277 1.29681 7.71081 15.77864 0.249495 -0.025464 -0.072309 6.05285 2.09239 13.99511 0.144623 -0.061230 -0.173792 4.90205 2.76052 15.77864 0.249495 -0.025464 -0.072309 2.44762 7.04268 13.99511 0.144623 -0.061230 -0.173792 0.02864 7.18791 15.06976 0.184815 0.015453 0.037159 0.19950 2.47480 14.69150 0.261008 0.199355 0.040752 3.63388 2.23761 15.06976 0.184815 0.015453 0.037159 3.80474 7.42509 14.69150 0.261008 0.199355 0.040752 0.78663 1.15276 19.76227 0.009214 -0.071117 0.005115 0.60171 7.26649 22.65099 0.074000 -0.239569 0.061456 4.39186 6.10306 19.76227 0.009214 -0.071117 0.005115 4.20695 2.31619 22.65099 0.074000 -0.239569 0.061456 1.82016 9.86111 20.10374 0.006418 -0.039903 0.041449 1.97220 8.01885 22.40527 0.076216 -0.055430 -0.059292 5.42540 4.91082 20.10374 0.006418 -0.039903 0.041449 5.57744 3.06856 22.40527 0.076216 -0.055430 -0.059292 0.71627 4.76685 20.30358 0.169010 0.081833 0.062485 1.12573 2.83542 22.32764 -0.016496 -0.006888 0.058023 4.32151 -0.18345 20.30358 0.169010 0.081833 0.062485 4.73096 7.78572 22.32764 -0.016496 -0.006888 0.058023 1.60023 6.08212 20.38569 0.010213 0.160791 -0.161268 1.74343 1.72650 21.41462 -0.023816 0.023070 0.042293 5.20546 1.13183 20.38569 0.010213 0.160791 -0.161268 5.34866 6.67679 21.41462 -0.023816 0.023070 0.042293 2.41453 5.01564 23.62406 -0.041499 0.039129 -0.030257 2.39895 2.73100 19.00615 -0.087854 0.027264 -0.150907 6.01977 0.06534 23.62406 -0.041499 0.039129 -0.030257 6.00419 7.68130 19.00615 -0.087854 0.027264 -0.150907 0.35412 0.16518 23.56870 0.041792 -0.020083 -0.033946 0.40977 7.71720 18.86942 0.093963 0.051503 -0.015149 3.95935 5.11548 23.56870 0.041792 -0.020083 -0.033946 4.01500 2.76691 18.86942 0.093963 0.051503 -0.015149 ----------------------------------------------------------------------------------- total drift: 0.029017 0.039076 -0.002382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5297252281 eV energy without entropy= -502.4896859635 energy(sigma->0) = -502.50970560 d Force = 0.2258816E-01[ 0.210E-01, 0.242E-01] d Energy = 0.2261586E-01-0.277E-04 d Force =-0.1043314E+00[-0.238E-01,-0.185E+00] d Ewald =-0.1042989E+00-0.325E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022616 1 .order -0.022588 -0.024177 -0.020999 (g-gl).g = 0.187E+00 g.g = 0.172E+00 gl.gl = 0.123E+00 g(Force) = 0.172E+00 g(Stress)= 0.000E+00 ortho =-0.630E-02 gamma = 1.51905 trial = 0.14849 opt step = 0.59397 (harmonic = 1.12975) maximal distance =0.02637956 next E = -502.599081 (d E = -0.09197) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3521814E-02 (-0.3205080E+01) number of electron 319.9999998 magnetization augmentation part 24.2895302 magnetization free energy = -0.497472851912E+03 energy without entropy= -0.497437994282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1069430E+00 (-0.6416968E-01) number of electron 319.9999998 magnetization augmentation part 24.0815086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2214 0.2214 free energy = -0.497579794933E+03 energy without entropy= -0.497516799945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2438792E-01 (-0.3532185E-01) number of electron 319.9999998 magnetization augmentation part 24.3267660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5305 0.9422 0.1189 free energy = -0.497555407011E+03 energy without entropy= -0.497534129552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1130750E-01 (-0.1463781E-02) number of electron 319.9999998 magnetization augmentation part 24.3192104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.1241 0.9740 1.6132 free energy = -0.497544099507E+03 energy without entropy= -0.497522897141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1294136E-01 (-0.1917784E-02) number of electron 319.9999998 magnetization augmentation part 24.3110183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 1.7275 0.9751 0.1239 0.2726 free energy = -0.497531158146E+03 energy without entropy= -0.497508710047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1833480E-02 (-0.6746492E-02) number of electron 319.9999998 magnetization augmentation part 24.3051352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 2.1159 0.9820 0.9820 0.1242 0.1148 free energy = -0.497529324666E+03 energy without entropy= -0.497503305649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4035047E-02 (-0.1061875E-02) number of electron 319.9999998 magnetization augmentation part 24.2543994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 2.1466 0.8860 0.8010 0.8010 0.1237 0.1139 free energy = -0.497525289619E+03 energy without entropy= -0.497477464462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1138493E-02 (-0.8501409E-04) number of electron 319.9999998 magnetization augmentation part 24.2862408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 2.2608 1.2389 1.2389 0.9064 0.7736 0.1237 0.1138 free energy = -0.497524151127E+03 energy without entropy= -0.497487171029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2032779E-03 (-0.3345877E-04) number of electron 319.9999998 magnetization augmentation part 24.2688457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 2.4955 1.6217 1.0877 1.0877 1.0789 0.5871 0.1237 0.1138 free energy = -0.497524354405E+03 energy without entropy= -0.497481013198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2840135E-03 (-0.2059169E-04) number of electron 319.9999998 magnetization augmentation part 24.2798442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0189 2.4245 1.3813 1.3813 1.1502 0.9907 0.9907 0.6144 0.1237 0.1138 free energy = -0.497524070391E+03 energy without entropy= -0.497484498527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3514619E-05 (-0.3166441E-05) number of electron 319.9999998 magnetization augmentation part 24.2798442 magnetization free energy = -0.497524073906E+03 energy without entropy= -0.497484756264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3873 2 -41.3873 3 -44.4806 4 -44.4806 5 -99.4174 6 -96.1813 7 -99.4174 8 -96.1814 9 -79.3279 10 -75.9421 11 -79.3279 12 -75.9419 13 -79.2400 14 -75.6538 15 -79.2400 16 -75.6542 17 -78.7883 18 -76.2862 19 -78.7883 20 -76.2864 21 -79.0009 22 -76.1403 23 -79.0009 24 -76.1405 25 -78.1997 26 -77.0236 27 -78.1997 28 -77.0235 29 -78.2739 30 -76.5951 31 -78.2739 32 -76.5951 33 -77.4275 34 -77.3803 35 -77.4274 36 -77.3804 37 -80.0779 38 -81.4830 39 -80.0779 40 -81.4830 41 -80.0719 42 -80.9329 43 -80.0719 44 -80.9329 45 -81.5640 46 -79.5566 47 -81.5640 48 -79.5566 49 -42.1576 50 -39.9374 51 -42.1576 52 -39.9372 53 -41.8887 54 -40.1387 55 -41.8887 56 -40.1387 57 -41.9270 58 -39.7825 59 -41.9270 60 -39.7825 61 -42.0564 62 -39.9810 63 -42.0564 64 -39.9812 65 -41.2945 66 -39.9733 67 -41.2945 68 -39.9735 69 -40.2904 70 -41.1621 71 -40.2904 72 -41.1622 73 -42.7913 74 -45.1921 75 -42.7913 76 -45.1921 77 -42.9256 78 -45.3572 79 -42.9256 80 -45.3572 81 -42.6328 82 -44.9670 83 -42.6328 84 -44.9670 85 -43.8689 86 -43.7412 87 -43.8689 88 -43.7412 89 -45.3494 90 -42.9275 91 -45.3494 92 -42.9275 93 -45.2990 94 -42.7501 95 -45.2990 96 -42.7501 E-fermi : -2.0511 XC(G=0): -4.3948 alpha+bet : -3.1374 Fermi energy: -2.0510708320 k-point 1 : 0.0000 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-.546E-02 -.698E+02 0.633E+01 -.227E+03 0.767E+02 -.750E+01 0.231E+03 -.692E+01 0.116E+01 -.431E+01 0.884E-03 0.328E-04 -.339E-03 -.327E+02 0.478E+01 -.135E+02 0.388E+02 -.547E+01 0.861E+01 -.599E+01 0.709E+00 0.478E+01 -.861E-04 0.927E-04 -.529E-02 -.698E+02 0.633E+01 -.227E+03 0.767E+02 -.750E+01 0.231E+03 -.692E+01 0.116E+01 -.431E+01 0.885E-03 0.248E-04 -.338E-03 -.327E+02 0.478E+01 -.135E+02 0.388E+02 -.547E+01 0.861E+01 -.599E+01 0.709E+00 0.478E+01 -.761E-04 0.353E-04 -.553E-02 ----------------------------------------------------------------------------------------------- -.275E+02 0.494E+01 0.242E+02 -.114E-12 -.424E-12 0.166E-11 0.275E+02 -.492E+01 -.229E+02 0.352E-02 -.385E-02 -.131E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09357 -0.08741 15.19112 -0.035389 0.040378 -0.022164 3.51167 4.86289 15.19112 -0.035389 0.040378 -0.022164 6.78092 9.04447 21.06911 0.036529 0.044677 -0.027830 3.17568 4.09417 21.06911 0.036529 0.044677 -0.027830 3.20958 8.12134 18.48518 -0.192136 0.299890 0.461703 3.97739 1.81540 12.46324 0.005626 -0.079564 -0.033370 6.81482 3.17105 18.48518 -0.192136 0.299890 0.461703 0.37216 6.76570 12.46324 0.005626 -0.079564 -0.033370 0.78843 2.26889 18.73902 0.081459 0.000783 -0.096515 6.60542 7.84538 12.23186 -0.151130 0.054837 0.028670 4.39367 7.21918 18.73902 0.081459 0.000783 -0.096515 3.00018 2.89509 12.23186 -0.151130 0.054837 0.028670 3.10005 9.04504 19.71273 0.084484 -0.237338 -0.221659 3.99644 0.80442 11.42389 -0.056335 0.017791 0.070110 6.70528 4.09474 19.71273 0.084484 -0.237338 -0.221659 0.39120 5.75472 11.42389 -0.056335 0.017791 0.070110 3.43360 8.88146 17.26571 -0.042424 -0.036621 0.084350 3.63600 1.14891 13.83364 -0.012185 -0.003786 0.035986 7.03884 3.93117 17.26571 -0.042424 -0.036621 0.084350 0.03077 6.09921 13.83364 -0.012185 -0.003786 0.035986 1.98697 7.29077 18.47627 0.007875 -0.033854 -0.039858 5.33950 2.42127 12.67097 0.046151 0.089543 -0.020183 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-0.084566 5.42412 4.91056 20.10364 0.014815 -0.048746 0.070747 5.58363 3.06661 22.39877 0.104643 -0.050272 -0.084566 0.71331 4.76079 20.31601 0.152954 0.101926 0.046100 1.12428 2.83152 22.33022 -0.014784 -0.003567 0.058518 4.31854 -0.18951 20.31601 0.152954 0.101926 0.046100 4.72951 7.78182 22.33022 -0.014784 -0.003567 0.058518 1.60484 6.07588 20.36152 -0.006167 0.093867 -0.140075 1.74986 1.72962 21.41529 -0.035845 0.022216 0.042335 5.21008 1.12559 20.36152 -0.006167 0.093867 -0.140075 5.35510 6.67991 21.41529 -0.035845 0.022216 0.042335 2.41408 5.01245 23.62458 -0.027655 0.042643 -0.028320 2.40211 2.74041 19.00247 -0.066137 0.019082 -0.156455 6.01931 0.06215 23.62458 -0.027655 0.042643 -0.028320 6.00734 7.69070 19.00247 -0.066137 0.019082 -0.156455 0.35403 0.16063 23.56576 0.043646 -0.026191 -0.025314 0.41393 7.72355 18.87058 0.110563 0.036804 -0.044799 3.95926 5.11093 23.56576 0.043646 -0.026191 -0.025314 4.01916 2.77325 18.87058 0.110563 0.036804 -0.044799 ----------------------------------------------------------------------------------- total drift: 0.024695 0.019376 -0.078164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5778490011 eV energy without entropy= -502.5385313596 energy(sigma->0) = -502.55819018 d Force = 0.4756111E-01[ 0.321E-01, 0.630E-01] d Energy = 0.4812377E-01-0.563E-03 d Force = 0.6485018E+00[ 0.137E+01,-0.715E-01] d Ewald = 0.6497192E+00-0.122E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2118989E+00 (-0.1277462E+02) number of electron 320.0000016 magnetization augmentation part 24.2748585 magnetization free energy = -0.497312171446E+03 energy without entropy= -0.497281138322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3369323E+00 (-0.2610581E+00) number of electron 320.0000017 magnetization augmentation part 24.0349742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3718 0.3718 free energy = -0.497649103707E+03 energy without entropy= -0.497593596752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2121181E-01 (-0.1389968E+00) number of electron 320.0000016 magnetization augmentation part 24.3866823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5648 0.9560 0.1736 free energy = -0.497627891898E+03 energy without entropy= -0.497618192621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6143506E-01 (-0.5898681E-02) number of electron 320.0000016 magnetization augmentation part 24.3036117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.1843 0.9598 1.7340 free energy = -0.497566456843E+03 energy without entropy= -0.497545294595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2428273E-01 (-0.4598454E-02) number of electron 320.0000016 magnetization augmentation part 24.2940326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0643 2.1042 0.1839 0.9845 0.9845 free energy = -0.497542174115E+03 energy without entropy= -0.497520961350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1566987E-01 (-0.9331791E-03) number of electron 320.0000016 magnetization augmentation part 24.2928197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 2.1618 0.1839 0.9465 0.9465 0.7034 free energy = -0.497526504249E+03 energy without entropy= -0.497502922050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1286498E-02 (-0.3067932E-02) number of electron 320.0000016 magnetization augmentation part 24.2572394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8719 2.1763 0.9677 0.9677 0.8375 0.1839 0.0983 free energy = -0.497527790748E+03 energy without entropy= -0.497491353880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5067091E-02 (-0.2019176E-02) number of electron 320.0000016 magnetization augmentation part 24.2541616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 2.1337 0.9086 0.9086 0.8756 0.8756 0.1839 0.0943 free energy = -0.497522723657E+03 energy without entropy= -0.497481180783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2163067E-02 (-0.1417384E-03) number of electron 320.0000016 magnetization augmentation part 24.2919559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 2.2189 1.6182 1.6182 0.9404 0.8052 0.8052 0.1839 0.0940 free energy = -0.497524886724E+03 energy without entropy= -0.497499534647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1291293E-02 (-0.6829679E-04) number of electron 320.0000016 magnetization augmentation part 24.2372908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 2.3551 1.6328 1.6328 0.9995 0.9995 0.1839 0.6690 0.6486 0.0940 free energy = -0.497523595431E+03 energy without entropy= -0.497476438152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1196953E-02 (-0.5006329E-04) number of electron 320.0000016 magnetization augmentation part 24.2750711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0241 2.4383 1.6508 1.3416 1.3416 0.9620 0.8488 0.8488 0.1839 0.5312 0.0940 free energy = -0.497522398478E+03 energy without entropy= -0.497488789047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1441561E-03 (-0.1211337E-04) number of electron 320.0000016 magnetization augmentation part 24.2616596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 2.4290 1.5860 1.4146 1.4146 0.9412 0.8451 0.8451 0.5403 0.1839 0.0940 0.2779 free energy = -0.497522254322E+03 energy without entropy= -0.497483203699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3102364E-04 (-0.1895917E-05) number of electron 320.0000016 magnetization augmentation part 24.2654392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0314 2.5819 1.6852 1.2855 1.2855 1.0841 1.0841 0.9394 0.8260 0.8260 0.1839 0.5013 0.0940 free energy = -0.497522223298E+03 energy without entropy= -0.497484568086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2129193E-04 (-0.7526235E-06) number of electron 320.0000016 magnetization augmentation part 24.2637857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 2.7669 2.2676 1.6729 1.6729 0.9794 0.9794 1.0032 1.0032 0.7845 0.7845 0.1839 0.4851 0.0940 free energy = -0.497522244590E+03 energy without entropy= -0.497483959004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1291472E-04 (-0.6287454E-06) number of electron 320.0000016 magnetization augmentation part 24.2674096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 2.8919 2.2993 1.6199 1.6199 1.0091 1.0091 1.1806 0.1839 0.9126 0.9126 0.7670 0.7670 0.4833 0.0940 free energy = -0.497522257505E+03 energy without entropy= -0.497485373116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3398436E-05 (-0.1942607E-06) number of electron 320.0000016 magnetization augmentation part 24.2674096 magnetization free energy = -0.497522260903E+03 energy without entropy= -0.497484946578E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4399 2 -41.4399 3 -44.4938 4 -44.4938 5 -99.5009 6 -96.1606 7 -99.5009 8 -96.1607 9 -79.4973 10 -75.9301 11 -79.4973 12 -75.9301 13 -79.2210 14 -75.5862 15 -79.2210 16 -75.5862 17 -78.9290 18 -76.2859 19 -78.9290 20 -76.2859 21 -79.0420 22 -76.1411 23 -79.0420 24 -76.1411 25 -78.2390 26 -77.0507 27 -78.2390 28 -77.0507 29 -78.3115 30 -76.6406 31 -78.3115 32 -76.6405 33 -77.4258 34 -77.4376 35 -77.4258 36 -77.4376 37 -80.0606 38 -81.4541 39 -80.0606 40 -81.4541 41 -80.0910 42 -80.9297 43 -80.0910 44 -80.9297 45 -81.5223 46 -79.6298 47 -81.5223 48 -79.6298 49 -42.1830 50 -39.8930 51 -42.1830 52 -39.8930 53 -41.8450 54 -40.1996 55 -41.8450 56 -40.1996 57 -41.8857 58 -39.7945 59 -41.8857 60 -39.7945 61 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----------------------------------------------------------------------------------------------- -.232E+02 0.211E+02 0.298E+02 -.277E-12 0.372E-12 -.265E-11 0.232E+02 -.211E+02 -.300E+02 -.236E-02 0.132E-02 0.235E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08982 -0.08635 15.18593 -0.158910 0.011874 0.084933 3.51542 4.86395 15.18593 -0.158910 0.011874 0.084933 6.77811 9.05277 21.06500 0.091949 0.068063 0.059503 3.17288 4.10247 21.06500 0.091949 0.068063 0.059503 3.21211 8.11186 18.49353 -0.747405 0.526729 0.967352 3.96316 1.81445 12.47299 -0.064803 -0.396448 -0.312893 6.81735 3.16157 18.49353 -0.747405 0.526729 0.967352 0.35792 6.76475 12.47299 -0.064803 -0.396448 -0.312893 0.79095 2.26760 18.73311 0.279860 -0.013412 -0.115442 6.59810 7.84622 12.24193 -0.295971 0.179885 0.020818 4.39619 7.21789 18.73311 0.279860 -0.013412 -0.115442 2.99286 2.89592 12.24193 -0.295971 0.179885 0.020818 3.08493 9.02101 19.75230 0.279989 -0.487221 -0.602617 3.99074 0.81261 11.42071 -0.103279 0.069690 0.175744 6.69016 4.07072 19.75230 0.279989 -0.487221 -0.602617 0.38551 5.76291 11.42071 -0.103279 0.069690 0.175744 3.41101 8.89376 17.28752 0.088009 0.062846 0.000641 3.60997 1.14030 13.83129 -0.020952 -0.040841 0.158845 7.01625 3.94347 17.28752 0.088009 0.062846 0.000641 0.00473 6.09059 13.83129 -0.020952 -0.040841 0.158845 1.99133 7.27479 18.47975 0.076816 -0.029244 -0.007341 5.31869 2.40909 12.68927 0.350214 0.264820 0.002820 5.59657 2.32450 18.47975 0.076816 -0.029244 -0.007341 1.71345 7.35939 12.68927 0.350214 0.264820 0.002820 1.46877 0.77094 16.35294 0.302356 -0.134432 0.151971 5.41082 9.05273 14.25718 0.101953 -0.094451 0.005055 5.07400 5.72123 16.35294 0.302356 -0.134432 0.151971 1.80559 4.10244 14.25718 0.101953 -0.094451 0.005055 2.39450 4.93569 17.04755 -0.223527 -0.547306 -0.290143 4.94184 4.84071 13.81036 -0.240493 -0.161568 -0.191903 5.99974 -0.01461 17.04755 -0.223527 -0.547306 -0.290143 1.33660 9.79100 13.81036 -0.240493 -0.161568 -0.191903 0.37765 7.82365 15.80065 0.163513 0.053391 -0.109631 6.62119 1.95220 14.83132 0.661568 0.026179 0.332301 3.98288 2.87336 15.80065 0.163513 0.053391 -0.109631 3.01596 6.90249 14.83132 0.661568 0.026179 0.332301 1.03453 0.48678 20.50195 -0.034272 0.180841 -0.288224 1.05345 7.97721 22.13033 -0.117765 -0.092048 0.281752 4.63977 5.43708 20.50195 -0.034272 0.180841 -0.288224 4.65868 3.02691 22.13033 -0.117765 -0.092048 0.281752 1.49565 5.22551 20.81478 -0.049391 -0.025194 -0.301514 1.98862 2.53263 21.99842 -0.028756 0.061765 -0.031133 5.10089 0.27522 20.81478 -0.049391 -0.025194 -0.301514 5.59385 7.48292 21.99842 -0.028756 0.061765 -0.031133 3.14982 5.27468 23.03998 -0.066234 0.010705 0.067592 3.25663 2.87759 19.48819 -0.139643 0.124453 0.276792 6.75506 0.32439 23.03998 -0.066234 0.010705 0.067592 6.86186 7.82789 19.48819 -0.139643 0.124453 0.276792 1.30055 1.25963 17.18059 -0.020260 0.011709 -0.040021 5.72161 8.60827 13.39797 -0.019540 0.082781 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0.088849 -0.108139 0.043805 0.25024 2.44681 14.64897 -0.377175 -0.102637 0.222932 3.64523 2.24822 15.07735 0.088849 -0.108139 0.043805 3.85547 7.39711 14.64897 -0.377175 -0.102637 0.222932 0.80449 1.16813 19.75081 0.017997 -0.249956 0.276262 0.63534 7.24567 22.62805 0.147305 -0.001414 -0.152566 4.40972 6.11843 19.75081 0.017997 -0.249956 0.276262 4.24057 2.29537 22.62805 0.147305 -0.001414 -0.152566 1.81634 9.86034 20.10346 0.028301 -0.062829 0.131012 1.99077 8.01301 22.38578 0.082518 -0.028147 -0.172133 5.42158 4.91005 20.10346 0.028301 -0.062829 0.131012 5.59600 3.06271 22.38578 0.082518 -0.028147 -0.172133 0.70738 4.74867 20.34088 0.138652 0.155736 0.019391 1.12137 2.82373 22.33539 0.002194 -0.002145 0.050074 4.31262 -0.20163 20.34088 0.138652 0.155736 0.019391 4.72661 7.77402 22.33539 0.002194 -0.002145 0.050074 1.61406 6.06340 20.31319 -0.054327 -0.107063 -0.047159 1.76273 1.73586 21.41664 -0.057006 0.024231 0.043495 5.21930 1.11310 20.31319 -0.054327 -0.107063 -0.047159 5.36796 6.68615 21.41664 -0.057006 0.024231 0.043495 2.41317 5.00606 23.62561 0.012267 0.055465 -0.040127 2.40841 2.75922 18.99511 -0.021856 0.003005 -0.170699 6.01841 0.05576 23.62561 0.012267 0.055465 -0.040127 6.01365 7.70952 18.99511 -0.021856 0.003005 -0.170699 0.35384 0.15153 23.55988 0.028569 -0.034344 -0.027630 0.42224 7.73623 18.87288 0.139895 0.006430 -0.102864 3.95908 5.10183 23.55988 0.028569 -0.034344 -0.027630 4.02748 2.78594 18.87288 0.139895 0.006430 -0.102864 ----------------------------------------------------------------------------------- total drift: 0.000384 0.008337 -0.001033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5776614690 eV energy without entropy= -502.5403471441 energy(sigma->0) = -502.55900431 d Force =-0.2317915E-02[-0.689E-01, 0.642E-01] d Energy =-0.1875321E-03-0.213E-02 d Force = 0.5558418E+01[ 0.838E+01, 0.274E+01] d Ewald = 0.5574108E+01-0.157E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3743150E-01 (-0.3420294E+01) number of electron 320.0000013 magnetization augmentation part 24.2693871 magnetization free energy = -0.497484826007E+03 energy without entropy= -0.497443241693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7457890E-01 (-0.6936184E-01) number of electron 320.0000013 magnetization augmentation part 24.3264170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7607 0.7607 free energy = -0.497559404907E+03 energy without entropy= -0.497538246301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7323301E-01 (-0.3981877E-02) number of electron 320.0000014 magnetization augmentation part 24.0437748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5083 0.9093 0.1073 free energy = -0.497632637917E+03 energy without entropy= -0.497575978160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8296959E-01 (-0.3598648E-01) number of electron 320.0000013 magnetization augmentation part 24.3135302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8355 1.2078 1.2078 0.0909 free energy = -0.497549668325E+03 energy without entropy= -0.497528224192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7770757E-02 (-0.8699595E-03) number of electron 320.0000013 magnetization augmentation part 24.2972966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 1.6351 1.0907 0.7485 0.0910 free energy = -0.497541897568E+03 energy without entropy= -0.497514298301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.9516865E-02 (-0.5826530E-02) number of electron 320.0000013 magnetization augmentation part 24.2565409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 2.1770 1.0290 1.0290 0.0914 0.1079 free energy = -0.497551414433E+03 energy without entropy= -0.497513402075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1094699E-01 (-0.1776488E-02) number of electron 320.0000013 magnetization augmentation part 24.2598497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 2.3418 1.0397 1.0397 0.7437 0.0913 0.1093 free energy = -0.497540467438E+03 energy without entropy= -0.497496654053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3749494E-03 (-0.5706196E-04) number of electron 320.0000013 magnetization augmentation part 24.2707929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 2.4057 0.9199 0.9199 1.0052 1.0052 0.0913 0.1093 free energy = -0.497540092489E+03 energy without entropy= -0.497500001819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7379364E-05 (-0.9178071E-05) number of electron 320.0000013 magnetization augmentation part 24.2707929 magnetization free energy = -0.497540099868E+03 energy without entropy= -0.497499846424E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4138 2 -41.4137 3 -44.4901 4 -44.4901 5 -99.4616 6 -96.1673 7 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-.218E-02 0.392E-02 0.372E+02 0.557E+01 -.251E+02 -.440E+02 -.650E+01 0.211E+02 0.672E+01 0.943E+00 0.381E+01 0.205E-03 -.452E-03 -.365E-01 -.699E+02 0.709E+01 -.227E+03 0.768E+02 -.837E+01 0.231E+03 -.694E+01 0.126E+01 -.426E+01 0.637E-02 -.131E-02 0.201E-02 -.329E+02 0.474E+01 -.136E+02 0.390E+02 -.546E+01 0.874E+01 -.602E+01 0.721E+00 0.477E+01 -.349E-04 -.453E-03 -.373E-01 -.699E+02 0.709E+01 -.227E+03 0.768E+02 -.837E+01 0.231E+03 -.694E+01 0.126E+01 -.426E+01 0.637E-02 -.133E-02 0.201E-02 -.329E+02 0.474E+01 -.136E+02 0.390E+02 -.546E+01 0.874E+01 -.602E+01 0.721E+00 0.477E+01 -.839E-05 -.601E-03 -.380E-01 ----------------------------------------------------------------------------------------------- -.257E+02 0.130E+02 0.363E+02 0.277E-12 -.485E-12 -.190E-12 0.256E+02 -.128E+02 -.264E+02 0.145E+00 -.208E+00 -.987E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09176 -0.08690 15.18862 -0.095047 0.025182 0.026758 3.51348 4.86340 15.18862 -0.095047 0.025182 0.026758 6.77957 9.04847 21.06713 0.062534 0.056950 0.020648 3.17433 4.09818 21.06713 0.062534 0.056950 0.020648 3.21080 8.11677 18.48921 -0.460800 0.409928 0.710209 3.97052 1.81494 12.46795 -0.023833 -0.226010 -0.139370 6.81604 3.16647 18.48921 -0.460800 0.409928 0.710209 0.36529 6.76524 12.46795 -0.023833 -0.226010 -0.139370 0.78965 2.26827 18.73617 0.175320 -0.005623 -0.108377 6.60189 7.84578 12.23672 -0.231585 0.128066 0.008140 4.39488 7.21856 18.73617 0.175320 -0.005623 -0.108377 2.99665 2.89549 12.23672 -0.231585 0.128066 0.008140 3.09275 9.03344 19.73183 0.183062 -0.358535 -0.408364 3.99369 0.80838 11.42235 -0.076078 0.011549 0.086623 6.69799 4.08315 19.73183 0.183062 -0.358535 -0.408364 0.38846 5.75867 11.42235 -0.076078 0.011549 0.086623 3.42270 8.88740 17.27624 0.021548 0.011232 0.052707 3.62344 1.14476 13.83251 -0.016912 -0.021112 0.099090 7.02794 3.93710 17.27624 0.021548 0.011232 0.052707 0.01820 6.09505 13.83251 -0.016912 -0.021112 0.099090 1.98907 7.28306 18.47795 0.045034 -0.027422 -0.020670 5.32946 2.41539 12.67980 0.214873 0.169385 -0.015038 5.59431 2.33277 18.47795 0.045034 -0.027422 -0.020670 1.72422 7.36569 12.67980 0.214873 0.169385 -0.015038 1.46993 0.75626 16.35741 0.167145 -0.046151 0.064335 5.41075 9.05247 14.25523 0.083132 -0.014476 0.029103 5.07517 5.70655 16.35741 0.167145 -0.046151 0.064335 1.80552 4.10217 14.25523 0.083132 -0.014476 0.029103 2.40076 4.93471 17.05252 -0.106897 -0.323474 -0.246698 4.94432 4.84653 13.80464 -0.245480 -0.176066 -0.168505 6.00600 -0.01558 17.05252 -0.106897 -0.323474 -0.246698 1.33909 9.79683 13.80464 -0.245480 -0.176066 -0.168505 0.36061 7.82863 15.79852 0.004406 0.019261 -0.063087 6.61926 1.94480 14.83433 0.302409 -0.043510 0.280434 3.96585 2.87833 15.79852 0.004406 0.019261 -0.063087 3.01403 6.89510 14.83433 0.302409 -0.043510 0.280434 1.03240 0.48135 20.50042 -0.010158 0.129329 -0.192960 1.05349 7.96062 22.12033 -0.108959 0.057570 0.147324 4.63763 5.43165 20.50042 -0.010158 0.129329 -0.192960 4.65873 3.01032 22.12033 -0.108959 0.057570 0.147324 1.49536 5.22140 20.81563 -0.052439 -0.130755 -0.227304 1.98769 2.52742 21.99806 -0.029002 0.058208 -0.027927 5.10060 0.27110 20.81563 -0.052439 -0.130755 -0.227304 5.59293 7.47771 21.99806 -0.029002 0.058208 -0.027927 3.15155 5.26717 23.03688 -0.048562 0.019465 0.059995 3.25430 2.86963 19.49065 -0.103436 0.120005 0.260035 6.75678 0.31687 23.03688 -0.048562 0.019465 0.059995 6.85954 7.81992 19.49065 -0.103436 0.120005 0.260035 1.30341 1.25591 17.17728 -0.017902 0.035953 0.020217 5.72270 8.61401 13.39659 -0.005054 0.032990 0.063503 4.90865 6.20620 17.17728 -0.017902 0.035953 0.020217 2.11746 3.66371 13.39659 -0.005054 0.032990 0.063503 2.29966 0.24679 16.49329 -0.239277 0.064200 -0.009331 4.72611 9.75051 14.02585 0.007274 -0.026095 -0.061909 5.90490 5.19709 16.49329 -0.239277 0.064200 -0.009331 1.12088 4.80021 14.02585 0.007274 -0.026095 -0.061909 1.55485 4.44172 16.93454 0.123879 0.094188 -0.035808 5.77555 5.40207 13.80364 0.162598 0.034252 -0.041913 5.16009 9.39201 16.93454 0.123879 0.094188 -0.035808 2.17031 0.45178 13.80364 0.162598 0.034252 -0.041913 2.11980 5.83112 17.31512 -0.042301 0.236671 0.121534 5.08297 4.11983 13.14679 -0.046106 -0.024970 0.063046 5.72504 0.88083 17.31512 -0.042301 0.236671 0.121534 1.47773 9.07012 13.14679 -0.046106 -0.024970 0.063046 1.33247 7.70919 15.72158 0.089594 0.009963 -0.017819 6.07355 2.08916 13.98609 -0.080939 -0.020428 -0.372053 4.93770 2.75890 15.72158 0.089594 0.009963 -0.017819 2.46832 7.03945 13.98609 -0.080939 -0.020428 -0.372053 0.03608 7.19486 15.07473 0.118736 -0.071420 0.034349 0.23274 2.45647 14.66364 -0.141108 -0.001405 0.149695 3.64131 2.24456 15.07473 0.118736 -0.071420 0.034349 3.83797 7.40676 14.66364 -0.141108 -0.001405 0.149695 0.79833 1.16283 19.75476 0.015335 -0.189668 0.183440 0.62374 7.25285 22.63596 0.110875 -0.123524 -0.054831 4.40356 6.11312 19.75476 0.015335 -0.189668 0.183440 4.22897 2.30255 22.63596 0.110875 -0.123524 -0.054831 1.81766 9.86061 20.10355 0.020756 -0.056024 0.099465 1.98436 8.01502 22.39250 0.114077 -0.040830 -0.117343 5.42289 4.91031 20.10355 0.020756 -0.056024 0.099465 5.58960 3.06473 22.39250 0.114077 -0.040830 -0.117343 0.71045 4.75494 20.32802 0.143275 0.125643 0.033164 1.12287 2.82776 22.33271 -0.015531 0.000576 0.060416 4.31568 -0.19536 20.32802 0.143275 0.125643 0.033164 4.72811 7.77806 22.33271 -0.015531 0.000576 0.060416 1.60929 6.06986 20.33820 -0.027515 0.006255 -0.103856 1.75607 1.73263 21.41594 -0.046232 0.023368 0.044283 5.21453 1.11956 20.33820 -0.027515 0.006255 -0.103856 5.36131 6.68292 21.41594 -0.046232 0.023368 0.044283 2.41364 5.00936 23.62508 -0.018000 0.045934 -0.027538 2.40515 2.74949 18.99892 -0.045180 0.010908 -0.163618 6.01887 0.05907 23.62508 -0.018000 0.045934 -0.027538 6.01038 7.69978 18.99892 -0.045180 0.010908 -0.163618 0.35394 0.15624 23.56292 0.043868 -0.031713 -0.020401 0.41794 7.72967 18.87169 0.124602 0.022179 -0.073794 3.95917 5.10654 23.56292 0.043868 -0.031713 -0.020401 4.02318 2.77937 18.87169 0.124602 0.022179 -0.073794 ----------------------------------------------------------------------------------- total drift: 0.063341 0.028428 -0.011447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5945122247 eV energy without entropy= -502.5542587808 energy(sigma->0) = -502.57438550 d Force = 0.1727371E-01[-0.109E-02, 0.356E-01] d Energy = 0.1685076E-01 0.423E-03 d Force =-0.3586525E+01[-0.284E+01,-0.434E+01] d Ewald =-0.3588949E+01 0.242E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2198504E-01 (-0.6587219E+00) number of electron 320.0000019 magnetization augmentation part 24.2755157 magnetization free energy = -0.497562077530E+03 energy without entropy= -0.497526522796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2559441E-01 (-0.1363105E-01) number of electron 320.0000019 magnetization augmentation part 24.1657315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1531 0.1531 free energy = -0.497587671943E+03 energy without entropy= -0.497525697778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8988469E-02 (-0.3215228E-02) number of electron 320.0000019 magnetization augmentation part 24.3029866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5202 0.9575 0.0829 free energy = -0.497578683474E+03 energy without entropy= -0.497555691885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1348989E-02 (-0.3229709E-02) number of electron 320.0000019 magnetization augmentation part 24.2955871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4190 0.9990 0.0860 0.1720 free energy = -0.497577334485E+03 energy without entropy= -0.497551802947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2495401E-02 (-0.4482101E-02) number of electron 320.0000019 magnetization augmentation part 24.2867106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7279 1.8092 0.9100 0.0841 0.1086 free energy = -0.497574839083E+03 energy without entropy= -0.497544636929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2221185E-02 (-0.7446463E-03) number of electron 320.0000019 magnetization augmentation part 24.2695681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8514 2.2642 0.9161 0.8846 0.0840 0.1084 free energy = -0.497572617899E+03 energy without entropy= -0.497534115933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7352522E-04 (-0.4351123E-04) number of electron 320.0000019 magnetization augmentation part 24.2654678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 2.2596 0.8868 0.8868 0.8042 0.0840 0.1083 free energy = -0.497572691424E+03 energy without entropy= -0.497532530835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6437859E-04 (-0.5912037E-05) number of electron 320.0000019 magnetization augmentation part 24.2702070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 2.3668 1.2020 1.2020 0.9656 0.9656 0.0840 0.1083 free energy = -0.497572627045E+03 energy without entropy= -0.497534255010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4062422E-06 (-0.6587221E-05) number of electron 320.0000019 magnetization augmentation part 24.2702070 magnetization free energy = -0.497572627452E+03 energy without entropy= -0.497534192990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4017 2 -41.4017 3 -44.4958 4 -44.4958 5 -99.4600 6 -96.1719 7 -99.4600 8 -96.1714 9 -79.3926 10 -75.9295 11 -79.3926 12 -75.9302 13 -79.2733 14 -75.6285 15 -79.2733 16 -75.6272 17 -78.8356 18 -76.2854 19 -78.8356 20 -76.2853 21 -79.0292 22 -76.1401 23 -79.0292 24 -76.1389 25 -78.2023 26 -77.0280 27 -78.2023 28 -77.0280 29 -78.2793 30 -76.6085 31 -78.2793 32 -76.6085 33 -77.4090 34 -77.3928 35 -77.4090 36 -77.3928 37 -80.0812 38 -81.4739 39 -80.0812 40 -81.4739 41 -80.1076 42 -80.9364 43 -80.1076 44 -80.9364 45 -81.5438 46 -79.5952 47 -81.5438 48 -79.5952 49 -42.1446 50 -39.8980 51 -42.1446 52 -39.8982 53 -41.8607 54 -40.1678 55 -41.8607 56 -40.1677 57 -41.9018 58 -39.7479 59 -41.9018 60 -39.7480 61 -42.0553 62 -40.0183 63 -42.0553 64 -40.0181 65 -41.1948 66 -39.9974 67 -41.1948 68 -39.9971 69 -40.3173 70 -41.1051 71 -40.3174 72 -41.1051 73 -42.7998 74 -45.1442 75 -42.7998 76 -45.1442 77 -42.9276 78 -45.3275 79 -42.9276 80 -45.3275 81 -42.6897 82 -44.9699 83 -42.6897 84 -44.9699 85 -43.8390 86 -43.7468 87 -43.8390 88 -43.7468 89 -45.3373 90 -42.9641 91 -45.3373 92 -42.9641 93 -45.2743 94 -42.7670 95 -45.2743 96 -42.7670 E-fermi : -2.0361 XC(G=0): -4.3749 alpha+bet : -3.1374 Fermi energy: -2.0360503043 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289528 Edisp (eV): -5.05446 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78545.21215 78108.41094-84820.40008 -96.54029 713.45726 225.71497 Hartree 83189.68213 83298.15237-77347.48869 -86.97872 410.18651 167.68429 E(xc) -1467.60939 -1471.20526 -1472.12696 -0.16335 1.76121 0.39076 Local ************************157831.73291 189.68786 -1062.05179 -387.42098 n-local -842.92819 -842.14333 -850.70078 0.84116 3.12883 -0.14730 augment 202.01983 215.39929 218.11722 -0.46143 -4.13329 -0.28517 Kinetic 5991.71863 6181.99984 6229.62939 -6.74650 -61.51728 -3.15223 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.37679 -6.91012 -5.98700 -0.00822 0.19392 0.04475 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-.465E-02 -.699E+02 0.744E+01 -.226E+03 0.768E+02 -.876E+01 0.231E+03 -.694E+01 0.131E+01 -.423E+01 0.920E-03 -.260E-04 -.686E-03 -.327E+02 0.473E+01 -.138E+02 0.387E+02 -.544E+01 0.901E+01 -.597E+01 0.723E+00 0.473E+01 -.707E-04 0.427E-04 -.467E-02 -.699E+02 0.744E+01 -.226E+03 0.768E+02 -.876E+01 0.231E+03 -.694E+01 0.131E+01 -.423E+01 0.920E-03 -.626E-05 -.688E-03 -.327E+02 0.473E+01 -.138E+02 0.387E+02 -.544E+01 0.901E+01 -.597E+01 0.723E+00 0.473E+01 -.932E-04 0.180E-03 -.411E-02 ----------------------------------------------------------------------------------------------- -.251E+02 0.165E+02 0.295E+02 -.746E-12 0.103E-12 -.260E-11 0.252E+02 -.165E+02 -.280E+02 0.208E-01 0.840E-02 -.156E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09152 -0.08651 15.18765 -0.110705 0.022114 0.055304 3.51372 4.86379 15.18765 -0.110705 0.022114 0.055304 6.77934 9.05063 21.06636 0.066957 0.057455 0.033428 3.17410 4.10034 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-0.148425 5.42247 4.90986 20.10412 -0.002311 -0.034943 0.116131 5.59300 3.06363 22.38895 0.062576 -0.039739 -0.148425 0.71003 4.75306 20.33365 0.130474 0.125466 0.013147 1.12215 2.82606 22.33421 -0.006383 -0.001338 0.056644 4.31527 -0.19723 20.33365 0.130474 0.125466 0.013147 4.72738 7.77636 22.33421 -0.006383 -0.001338 0.056644 1.61114 6.06717 20.32702 -0.042000 -0.051734 -0.079503 1.75860 1.73413 21.41651 -0.049512 0.027855 0.039877 5.21637 1.11688 20.32702 -0.042000 -0.051734 -0.079503 5.36383 6.68443 21.41651 -0.049512 0.027855 0.039877 2.41333 5.00825 23.62513 -0.018235 0.043086 -0.017317 2.40625 2.75366 18.99631 -0.026894 0.013671 -0.141131 6.01857 0.05795 23.62513 -0.018235 0.043086 -0.017317 6.01148 7.70396 18.99631 -0.026894 0.013671 -0.141131 0.35417 0.15406 23.56151 0.022992 -0.031604 -0.027782 0.42052 7.73257 18.87174 0.065225 0.023640 -0.021907 3.95940 5.10436 23.56151 0.022992 -0.031604 -0.027782 4.02575 2.78228 18.87174 0.065225 0.023640 -0.021907 ----------------------------------------------------------------------------------- total drift: 0.091320 0.029851 -0.073834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6270901067 eV energy without entropy= -502.5886556451 energy(sigma->0) = -502.60787288 d Force = 0.3260724E-01[ 0.283E-01, 0.370E-01] d Energy = 0.3257788E-01 0.294E-04 d Force = 0.9242393E+00[ 0.107E+01, 0.779E+00] d Ewald = 0.9243761E+00-0.137E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032578 1 .order -0.032607 -0.036961 -0.028253 (g-gl).g = 0.264E+00 g.g = 0.288E+00 gl.gl = 0.172E+00 g(Force) = 0.288E+00 g(Stress)= 0.000E+00 ortho = 0.237E-02 gamma = 1.53323 trial = 0.12681 opt step = 0.50723 (harmonic = 0.53823) maximal distance =0.03386479 next E = -502.672952 (d E = -0.07844) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5361466E-01 (-0.5928878E+01) number of electron 320.0000009 magnetization augmentation part 24.2603300 magnetization free energy = -0.497519012389E+03 energy without entropy= -0.497486519617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1673583E+00 (-0.1213668E+00) number of electron 320.0000009 magnetization augmentation part 24.0424744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2475 0.2475 free energy = -0.497686370642E+03 energy without entropy= -0.497624963775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2850530E-01 (-0.5000163E-01) number of electron 320.0000009 magnetization augmentation part 24.3014557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5494 0.9638 0.1350 free energy = -0.497657865343E+03 energy without entropy= -0.497636795512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1068785E-01 (-0.5254394E-02) number of electron 320.0000009 magnetization augmentation part 24.2898647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5753 1.0277 0.1426 0.5557 free energy = -0.497647177497E+03 energy without entropy= -0.497628240807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.9443516E-02 (-0.2966397E-01) number of electron 320.0000009 magnetization augmentation part 24.2879972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7774 1.8366 0.8992 0.1407 0.2332 free energy = -0.497656621013E+03 energy without entropy= -0.497638951056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2417069E-01 (-0.9606022E-03) number of electron 320.0000009 magnetization augmentation part 24.2852295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8940 2.2876 0.8806 0.8806 0.1411 0.2800 free energy = -0.497632450324E+03 energy without entropy= -0.497613911912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1151013E-01 (-0.1060888E-01) number of electron 320.0000009 magnetization augmentation part 24.2669674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 2.2774 0.9610 0.9610 0.1411 0.4928 0.3153 free energy = -0.497620940191E+03 energy without entropy= -0.497592512907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2381064E-02 (-0.8070747E-02) number of electron 320.0000009 magnetization augmentation part 24.2544067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8040 2.2739 0.8867 0.8867 0.7867 0.1411 0.3266 0.3266 free energy = -0.497618559126E+03 energy without entropy= -0.497583412452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2368337E-02 (-0.1486163E-02) number of electron 320.0000009 magnetization augmentation part 24.2571805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 2.2831 1.2291 1.2291 0.8883 0.8883 0.1411 0.3172 0.3172 free energy = -0.497616190789E+03 energy without entropy= -0.497580250279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6705606E-04 (-0.3100821E-03) number of electron 320.0000009 magnetization augmentation part 24.2555268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0371 2.4305 1.6828 1.6828 0.9753 0.9753 0.8217 0.1411 0.3122 0.3122 free energy = -0.497616257845E+03 energy without entropy= -0.497579660409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1792395E-03 (-0.1298811E-03) number of electron 320.0000009 magnetization augmentation part 24.2496480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 2.5059 1.7326 1.7326 0.9952 0.9952 0.7808 0.7808 0.1411 0.3121 0.3121 free energy = -0.497616078606E+03 energy without entropy= -0.497576905377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1543046E-04 (-0.6239417E-05) number of electron 320.0000009 magnetization augmentation part 24.2554756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0254 2.5428 1.7405 1.7405 1.1064 1.1064 0.8036 0.8036 0.6703 0.1411 0.3122 0.3122 free energy = -0.497616063175E+03 energy without entropy= -0.497579146452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8130392E-05 (-0.6315262E-06) number of electron 320.0000009 magnetization augmentation part 24.2554756 magnetization free energy = -0.497616055045E+03 energy without entropy= -0.497578044522E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3639 2 -41.3640 3 -44.5221 4 -44.5221 5 -99.4652 6 -96.1771 7 -99.4652 8 -96.1767 9 -79.3377 10 -75.9132 11 -79.3378 12 -75.9133 13 -79.4009 14 -75.6511 15 -79.4009 16 -75.6511 17 -78.7709 18 -76.2844 19 -78.7709 20 -76.2842 21 -79.0537 22 -76.1467 23 -79.0536 24 -76.1467 25 -78.1441 26 -76.9967 27 -78.1442 28 -76.9967 29 -78.2333 30 -76.5825 31 -78.2333 32 -76.5823 33 -77.3437 34 -77.3443 35 -77.3436 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-.226E+03 0.768E+02 -.992E+01 0.230E+03 -.694E+01 0.144E+01 -.412E+01 0.805E-03 -.616E-04 -.103E-02 -.319E+02 0.469E+01 -.143E+02 0.377E+02 -.540E+01 0.981E+01 -.583E+01 0.729E+00 0.460E+01 -.859E-04 0.136E-04 -.374E-02 ----------------------------------------------------------------------------------------------- -.235E+02 0.279E+02 0.342E+02 0.469E-12 0.180E-12 0.135E-11 0.235E+02 -.278E+02 -.328E+02 -.160E-03 -.662E-02 -.138E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09081 -0.08535 15.18474 -0.164328 0.010067 0.141076 3.51443 4.86494 15.18474 -0.164328 0.010067 0.141076 6.77865 9.05711 21.06405 0.088251 0.059440 0.080594 3.17341 4.10682 21.06405 0.088251 0.059440 0.080594 3.20173 8.11852 18.51387 0.063678 0.056195 -0.241977 3.95751 1.80858 12.47304 -0.128098 0.127610 0.000502 6.80697 3.16822 18.51387 0.063678 0.056195 -0.241977 0.35228 6.75888 12.47304 -0.128098 0.127610 0.000502 0.79614 2.26700 18.72836 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0.046367 -0.077020 6.75268 0.33003 23.04358 0.037572 0.034105 0.008402 6.86093 7.83629 19.49286 0.064712 0.046367 -0.077020 1.29814 1.26307 17.18336 -0.018615 -0.002916 -0.104511 5.72074 8.60514 13.40047 -0.008787 0.082540 0.095623 4.90338 6.21336 17.18336 -0.018615 -0.002916 -0.104511 2.11551 3.65485 13.40047 -0.008787 0.082540 0.095623 2.28081 0.24565 16.49900 -0.109162 -0.000611 0.003814 4.70500 9.72908 14.03623 0.095334 -0.020069 -0.066018 5.88604 5.19594 16.49900 -0.109162 -0.000611 0.003814 1.09977 4.77879 14.03623 0.095334 -0.020069 -0.066018 1.53725 4.44504 16.94030 0.008115 0.010571 -0.089668 5.76776 5.40572 13.80160 -0.110311 -0.182213 -0.022964 5.14249 9.39534 16.94030 0.008115 0.010571 -0.089668 2.16252 0.45543 13.80160 -0.110311 -0.182213 -0.022964 2.11475 5.83311 17.31959 0.107238 -0.179962 -0.036314 5.07765 4.11279 13.15518 -0.033070 -0.219664 -0.100771 5.71998 0.88282 17.31959 0.107238 -0.179962 -0.036314 1.47242 9.06309 13.15518 -0.033070 -0.219664 -0.100771 1.36633 7.70799 15.67046 -0.239160 0.070131 0.084465 6.08996 2.08578 13.96898 -0.022760 -0.053129 -0.113273 4.97157 2.75770 15.67046 -0.239160 0.070131 0.084465 2.48473 7.03608 13.96898 -0.022760 -0.053129 -0.113273 0.04559 7.19928 15.07999 0.045206 -0.128786 0.044526 0.25881 2.44015 14.64255 -0.249640 -0.020031 0.241829 3.65082 2.24899 15.07999 0.045206 -0.128786 0.044526 3.86404 7.39044 14.64255 -0.249640 -0.020031 0.241829 0.80910 1.16713 19.75259 -0.034278 -0.011520 0.009007 0.64602 7.23771 22.62127 0.141266 0.058521 -0.192785 4.41433 6.11743 19.75259 -0.034278 -0.011520 0.009007 4.25125 2.28741 22.62127 0.141266 0.058521 -0.192785 1.81594 9.85879 20.10583 -0.072883 0.031650 0.165294 1.99796 8.01062 22.37829 -0.108884 -0.019752 -0.238246 5.42118 4.90850 20.10583 -0.072883 0.031650 0.165294 5.60319 3.06033 22.37829 -0.108884 -0.019752 -0.238246 0.70878 4.74743 20.35054 0.094999 0.126173 -0.046215 1.11996 2.82097 22.33870 0.009891 -0.001101 0.055576 4.31402 -0.20286 20.35054 0.094999 0.126173 -0.046215 4.72519 7.77127 22.33870 0.009891 -0.001101 0.055576 1.61667 6.05911 20.29347 -0.090057 -0.239302 0.007310 1.76617 1.73865 21.41820 -0.055809 0.044169 0.029453 5.22190 1.10882 20.29347 -0.090057 -0.239302 0.007310 5.37141 6.68894 21.41820 -0.055809 0.044169 0.029453 2.41241 5.00491 23.62530 -0.034128 0.030090 0.019016 2.40955 2.76618 18.98849 0.029166 0.021506 -0.076607 6.01764 0.05462 23.62530 -0.034128 0.030090 0.019016 6.01478 7.71647 18.98849 0.029166 0.021506 -0.076607 0.35485 0.14752 23.55729 -0.032925 -0.029783 -0.048439 0.42825 7.74128 18.87189 -0.107165 0.027432 0.124498 3.96009 5.09782 23.55729 -0.032925 -0.029783 -0.048439 4.03348 2.79099 18.87189 -0.107165 0.027432 0.124498 ----------------------------------------------------------------------------------- total drift: 0.040605 0.045959 0.014161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6710478032 eV energy without entropy= -502.6330372802 energy(sigma->0) = -502.65204254 d Force = 0.4250056E-01[ 0.242E-03, 0.848E-01] d Energy = 0.4395770E-01-0.146E-02 d Force = 0.4499513E+01[ 0.579E+01, 0.321E+01] d Ewald = 0.4504318E+01-0.480E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1897113E-01 (-0.9480715E+00) number of electron 320.0000006 magnetization augmentation part 24.2681341 magnetization free energy = -0.497635034305E+03 energy without entropy= -0.497599437029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2208932E-01 (-0.1904298E-01) number of electron 320.0000006 magnetization augmentation part 24.2027152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4300 0.4300 free energy = -0.497657123626E+03 energy without entropy= -0.497602166692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1165107E-01 (-0.1296945E-02) number of electron 320.0000006 magnetization augmentation part 24.3024321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6026 1.0330 0.1722 free energy = -0.497668774699E+03 energy without entropy= -0.497647671504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9839411E-02 (-0.7782088E-03) number of electron 320.0000006 magnetization augmentation part 24.2958893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6423 1.1093 0.2032 0.6144 free energy = -0.497658935288E+03 energy without entropy= -0.497637676038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1066998E-02 (-0.5365514E-02) number of electron 320.0000006 magnetization augmentation part 24.2764513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7435 1.7054 0.9384 0.1931 0.1371 free energy = -0.497660002285E+03 energy without entropy= -0.497633049284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7734978E-02 (-0.1148005E-02) number of electron 320.0000006 magnetization augmentation part 24.2275222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8024 2.1703 0.9690 0.5188 0.2142 0.1397 free energy = -0.497652267307E+03 energy without entropy= -0.497603449869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1466875E-02 (-0.2240485E-03) number of electron 320.0000006 magnetization augmentation part 24.2767598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7897 2.2212 0.8376 0.6621 0.6621 0.2151 0.1401 free energy = -0.497650800432E+03 energy without entropy= -0.497619196422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4462195E-03 (-0.3112575E-04) number of electron 320.0000006 magnetization augmentation part 24.2587788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 2.2907 1.1809 1.1809 0.8074 0.3707 0.2178 0.1401 free energy = -0.497650354213E+03 energy without entropy= -0.497611424805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1868247E-03 (-0.1618049E-04) number of electron 320.0000006 magnetization augmentation part 24.2523663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 2.4526 1.7357 1.1812 0.8218 0.6708 0.4624 0.2171 0.1401 free energy = -0.497650541037E+03 energy without entropy= -0.497609257179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1278266E-03 (-0.1310847E-04) number of electron 320.0000006 magnetization augmentation part 24.2555841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 2.5132 1.4792 1.4792 0.9147 0.8333 0.8333 0.4236 0.2172 0.1401 free energy = -0.497650413211E+03 energy without entropy= -0.497610259072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9804528E-04 (-0.4245809E-05) number of electron 320.0000006 magnetization augmentation part 24.2617217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 2.5783 1.9100 1.2784 1.2784 0.9384 0.7617 0.7617 0.4292 0.2172 0.1401 free energy = -0.497650315166E+03 energy without entropy= -0.497612451949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5234506E-06 (-0.1292864E-04) number of electron 320.0000006 magnetization augmentation part 24.2620696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 2.5562 1.9672 1.4316 1.4316 1.0384 0.1401 0.2172 0.7801 0.7801 0.4282 0.5861 free energy = -0.497650314642E+03 energy without entropy= -0.497612574653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3406953E-05 (-0.2817594E-05) number of electron 320.0000006 magnetization augmentation part 24.2620696 magnetization free energy = -0.497650311235E+03 energy without entropy= -0.497612870244E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3564 2 -41.3564 3 -44.5411 4 -44.5411 5 -99.4582 6 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-.101E-03 -.347E-03 0.362E+02 0.535E+01 -.237E+02 -.426E+02 -.625E+01 0.198E+02 0.653E+01 0.920E+00 0.385E+01 0.577E-05 0.156E-04 -.145E-02 -.700E+02 0.888E+01 -.226E+03 0.769E+02 -.104E+02 0.230E+03 -.696E+01 0.149E+01 -.410E+01 0.237E-03 -.124E-04 -.419E-03 -.320E+02 0.469E+01 -.144E+02 0.377E+02 -.543E+01 0.987E+01 -.584E+01 0.741E+00 0.459E+01 -.253E-04 0.749E-05 -.143E-02 -.700E+02 0.888E+01 -.226E+03 0.769E+02 -.104E+02 0.230E+03 -.696E+01 0.149E+01 -.410E+01 0.236E-03 -.153E-04 -.419E-03 -.320E+02 0.469E+01 -.144E+02 0.377E+02 -.543E+01 0.987E+01 -.584E+01 0.741E+00 0.459E+01 -.227E-04 -.825E-05 -.150E-02 ----------------------------------------------------------------------------------------------- -.233E+02 0.335E+02 0.341E+02 0.109E-11 -.155E-12 0.229E-11 0.233E+02 -.335E+02 -.335E+02 0.372E-02 -.379E-02 -.478E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09217 -0.08485 15.18513 -0.151557 0.013810 0.145239 3.51306 4.86544 15.18513 -0.151557 0.013810 0.145239 6.77927 9.05992 21.06404 0.088526 0.051961 0.087613 3.17404 4.10963 21.06404 0.088526 0.051961 0.087613 3.20002 8.11952 18.51786 0.035924 -0.203723 -0.183155 3.95291 1.80819 12.47436 -0.053712 0.108813 0.022012 6.80526 3.16923 18.51786 0.035924 -0.203723 -0.183155 0.34768 6.75849 12.47436 -0.053712 0.108813 0.022012 0.79740 2.26869 18.72606 -0.050116 0.200314 -0.008724 6.58614 7.84994 12.24820 -0.048903 -0.078260 0.015283 4.40264 7.21898 18.72606 -0.050116 0.200314 -0.008724 2.98090 2.89965 12.24820 -0.048903 -0.078260 0.015283 3.08302 8.99514 19.76239 0.108589 -0.021907 0.062513 3.98407 0.81654 11.42119 -0.104887 -0.087798 -0.005830 6.68826 4.04485 19.76239 0.108589 -0.021907 0.062513 0.37884 5.76684 11.42119 -0.104887 -0.087798 -0.005830 3.39814 8.90066 17.30584 -0.034047 0.061833 0.257365 3.59423 1.13421 13.83355 0.021781 -0.022934 0.027723 7.00338 3.95036 17.30584 -0.034047 0.061833 0.257365 -0.01101 6.08451 13.83355 0.021781 -0.022934 0.027723 1.99367 7.26373 18.48249 -0.109351 -0.056234 0.155862 5.31502 2.40862 12.69910 0.095436 0.101210 -0.045309 5.59891 2.31344 18.48249 -0.109351 -0.056234 0.155862 1.70978 7.35891 12.69910 0.095436 0.101210 -0.045309 1.47281 0.78622 16.35135 -0.026057 0.019100 0.079115 5.41367 9.05203 14.26014 -0.004875 -0.038798 0.014749 5.07805 5.73651 16.35135 -0.026057 0.019100 0.079115 1.80844 4.10173 14.26014 -0.004875 -0.038798 0.014749 2.38313 4.92853 17.03394 -0.064951 0.140852 -0.043525 4.93231 4.83139 13.81102 0.051910 0.192804 -0.111757 5.98837 -0.02176 17.03394 -0.064951 0.140852 -0.043525 1.32708 9.78168 13.81102 0.051910 0.192804 -0.111757 0.40069 7.81926 15.79976 0.207197 0.079992 -0.141166 6.63561 1.95921 14.83562 0.084324 -0.088014 -0.169320 4.00593 2.86896 15.79976 0.207197 0.079992 -0.141166 3.03037 6.90951 14.83562 0.084324 -0.088014 -0.169320 1.03777 0.49541 20.49726 0.064915 -0.142999 0.013371 1.05094 7.99594 22.14991 0.072075 -0.069256 0.309779 4.64300 5.44570 20.49726 0.064915 -0.142999 0.013371 4.65617 3.04564 22.14991 0.072075 -0.069256 0.309779 1.49507 5.22805 20.80409 0.104762 0.103255 -0.164646 1.98835 2.54076 21.99777 -0.029040 0.048111 -0.019184 5.10031 0.27776 20.80409 0.104762 0.103255 -0.164646 5.59359 7.49106 21.99777 -0.029040 0.048111 -0.019184 3.14676 5.28404 23.04539 0.013213 0.034063 -0.007724 3.25668 2.89067 19.49268 0.006739 0.034674 -0.100059 6.75200 0.33375 23.04539 0.013213 0.034063 -0.007724 6.86192 7.84096 19.49268 0.006739 0.034674 -0.100059 1.29660 1.26488 17.18390 -0.028001 0.031823 -0.050917 5.72015 8.60367 13.40240 0.000286 0.074150 0.069416 4.90184 6.21518 17.18390 -0.028001 0.031823 -0.050917 2.11492 3.65337 13.40240 0.000286 0.074150 0.069416 2.27488 0.24535 16.50050 -0.048523 -0.029766 0.014392 4.70050 9.72337 14.03826 0.112732 -0.015281 -0.064810 5.88012 5.19564 16.50050 -0.048523 -0.029766 0.014392 1.09526 4.77307 14.03826 0.112732 -0.015281 -0.064810 1.53280 4.44600 16.94091 -0.015949 0.000568 -0.100778 5.76467 5.40488 13.80085 -0.082778 -0.164960 -0.021209 5.13804 9.39630 16.94091 -0.015949 0.000568 -0.100778 2.15944 0.45458 13.80085 -0.082778 -0.164960 -0.021209 2.11449 5.83186 17.32038 0.091513 -0.133944 -0.028767 5.07596 4.10883 13.15636 -0.041044 -0.165359 -0.047285 5.71973 0.88157 17.32038 0.091513 -0.133944 -0.028767 1.47073 9.05913 13.15636 -0.041044 -0.165359 -0.047285 1.37271 7.70837 15.65811 -0.088517 0.057136 0.077595 6.09397 2.08440 13.96346 0.019258 -0.055227 -0.020612 4.97795 2.75808 15.65811 -0.088517 0.057136 0.077595 2.48873 7.03469 13.96346 0.019258 -0.055227 -0.020612 0.04848 7.19916 15.08178 0.049692 -0.122332 0.061843 0.26308 2.43575 14.63949 -0.094055 0.074149 0.210443 3.65371 2.24887 15.08178 0.049692 -0.122332 0.061843 3.86832 7.38605 14.63949 -0.094055 0.074149 0.210443 0.81153 1.16813 19.75211 -0.035129 0.020354 -0.028114 0.65314 7.23438 22.61560 0.087992 -0.034257 -0.132023 4.41677 6.11842 19.75211 -0.035129 0.020354 -0.028114 4.25838 2.28409 22.61560 0.087992 -0.034257 -0.132023 1.81479 9.85863 20.10803 -0.024050 0.008324 0.136754 2.00039 8.00929 22.37229 -0.044503 -0.021436 -0.229971 5.42002 4.90834 20.10803 -0.024050 0.008324 0.136754 5.60563 3.05900 22.37229 -0.044503 -0.021436 -0.229971 0.70928 4.74674 20.35589 0.058456 0.108098 -0.083165 1.11931 2.81921 22.34079 0.004901 0.004448 0.058773 4.31452 -0.20356 20.35589 0.058456 0.108098 -0.083165 4.72454 7.76950 22.34079 0.004901 0.004448 0.058773 1.61769 6.05400 20.28202 -0.075804 -0.113604 -0.078565 1.76823 1.74063 21.41907 -0.054769 0.049366 0.022737 5.22292 1.10371 20.28202 -0.075804 -0.113604 -0.078565 5.37346 6.69093 21.41907 -0.054769 0.049366 0.022737 2.41176 5.00406 23.62555 -0.016134 0.034600 0.013810 2.41097 2.77069 18.98506 0.058451 0.027399 -0.044059 6.01699 0.05376 23.62555 -0.016134 0.034600 0.013810 6.01620 7.72098 18.98506 0.058451 0.027399 -0.044059 0.35477 0.14498 23.55536 -0.027119 -0.034381 -0.037898 0.42986 7.74454 18.87317 -0.084800 0.019262 0.112187 3.96000 5.09528 23.55536 -0.027119 -0.034381 -0.037898 4.03509 2.79425 18.87317 -0.084800 0.019262 0.112187 ----------------------------------------------------------------------------------- total drift: 0.032194 0.002304 0.045679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7054559653 eV energy without entropy= -502.6680149741 energy(sigma->0) = -502.68673547 d Force = 0.3453383E-01[ 0.278E-01, 0.413E-01] d Energy = 0.3440816E-01 0.126E-03 d Force =-0.1983729E+00[-0.361E-01,-0.361E+00] d Ewald =-0.1987719E+00 0.399E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034408 1 .order -0.034534 -0.041263 -0.027805 (g-gl).g = 0.185E+00 g.g = 0.203E+00 gl.gl = 0.288E+00 g(Force) = 0.203E+00 g(Stress)= 0.000E+00 ortho = 0.635E-03 gamma = 0.64393 trial = 0.20289 opt step = 0.72744 (harmonic = 0.62207) maximal distance =0.04026758 next E = -502.739227 (d E = -0.06818) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7614078E-01 (-0.6330608E+01) number of electron 320.0000007 magnetization augmentation part 24.2928915 magnetization free energy = -0.497574173867E+03 energy without entropy= -0.497540627791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1280079E+00 (-0.1263526E+00) number of electron 320.0000007 magnetization augmentation part 24.1865167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 0.6333 free energy = -0.497702181743E+03 energy without entropy= -0.497640310786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.5606467E-01 (-0.1620634E-01) number of electron 320.0000007 magnetization augmentation part 24.3829567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 1.0364 0.2404 free energy = -0.497758246415E+03 energy without entropy= -0.497743331825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4921434E-01 (-0.5379749E-02) number of electron 320.0000007 magnetization augmentation part 24.3186825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 1.2879 0.8375 0.2811 free energy = -0.497709032074E+03 energy without entropy= -0.497688468529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.4975698E-02 (-0.1912713E-01) number of electron 320.0000007 magnetization augmentation part 24.3102718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8179 1.7783 0.9162 0.3173 0.2598 free energy = -0.497714007771E+03 energy without entropy= -0.497695191773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3126612E-01 (-0.1350172E-02) number of electron 320.0000007 magnetization augmentation part 24.3057453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 2.1370 0.8992 0.2733 0.5585 0.5585 free energy = -0.497682741650E+03 energy without entropy= -0.497659471012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1062198E-01 (-0.1503982E-01) number of electron 320.0000007 magnetization augmentation part 24.2169611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 2.1825 0.8747 0.7287 0.2818 0.4024 0.4024 free energy = -0.497693363626E+03 energy without entropy= -0.497646449281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1016353E-02 (-0.5261469E-01) number of electron 320.0000007 magnetization augmentation part 24.3016985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8118 2.2020 0.9570 0.7813 0.7813 0.2818 0.3395 0.3395 free energy = -0.497692347273E+03 energy without entropy= -0.497667564912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1978155E-02 (-0.2189851E-03) number of electron 320.0000007 magnetization augmentation part 24.3129835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9408 2.2890 1.2863 1.2863 0.8504 0.8504 0.2805 0.3420 0.3420 free energy = -0.497690369119E+03 energy without entropy= -0.497670882555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8855770E-02 (-0.1968449E-03) number of electron 320.0000007 magnetization augmentation part 24.3096942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 2.5347 1.8686 1.0711 0.7746 0.7746 0.7354 0.2808 0.3480 0.3480 free energy = -0.497681513349E+03 energy without entropy= -0.497658412998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2777798E-02 (-0.4719231E-04) number of electron 320.0000007 magnetization augmentation part 24.3010377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 2.5667 1.6160 1.1831 0.8018 0.8018 0.8797 0.8797 0.2807 0.3454 0.3454 free energy = -0.497678735551E+03 energy without entropy= -0.497650677119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1543548E-02 (-0.1508854E-03) number of electron 320.0000007 magnetization augmentation part 24.2950153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9826 2.5855 1.7137 1.0528 0.9959 0.9959 0.9152 0.9152 0.6631 0.2807 0.3455 0.3455 free energy = -0.497677192002E+03 energy without entropy= -0.497645469430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1705073E-03 (-0.1456278E-04) number of electron 320.0000007 magnetization augmentation part 24.2845240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9703 2.5881 1.6298 1.6298 1.1198 0.9056 0.9056 0.8026 0.6476 0.3457 0.3457 0.2807 0.4423 free energy = -0.497677021495E+03 energy without entropy= -0.497640849633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1823317E-03 (-0.1117979E-03) number of electron 320.0000007 magnetization augmentation part 24.2889120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 2.4916 2.4916 1.0956 1.0956 1.2309 1.2309 0.8089 0.8089 0.7910 0.3457 0.3457 0.2807 0.3266 free energy = -0.497676839163E+03 energy without entropy= -0.497642178842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1937704E-04 (-0.8146338E-05) number of electron 320.0000007 magnetization augmentation part 24.2872244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 2.7460 2.7460 1.6920 1.0873 1.0873 1.1179 0.8683 0.8683 0.8442 0.7187 0.3457 0.3457 0.2807 0.3498 free energy = -0.497676819786E+03 energy without entropy= -0.497641476128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1358368E-04 (-0.6145925E-05) number of electron 320.0000007 magnetization augmentation part 24.2846984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 2.7923 2.7923 1.7868 1.1000 1.1000 1.1436 0.8803 0.8803 0.8792 0.8792 0.7643 0.3457 0.3457 0.2807 0.3498 free energy = -0.497676806203E+03 energy without entropy= -0.497640422361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2986719E-05 (-0.3716719E-06) number of electron 320.0000007 magnetization augmentation part 24.2846984 magnetization free energy = -0.497676809189E+03 energy without entropy= -0.497640595679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3412 2 -41.3411 3 -44.5871 4 -44.5871 5 -99.4410 6 -96.1829 7 -99.4411 8 -96.1826 9 -79.2532 10 -75.9287 11 -79.2532 12 -75.9289 13 -79.4487 14 -75.6503 15 -79.4487 16 -75.6498 17 -78.8214 18 -76.2608 19 -78.8214 20 -76.2607 21 -78.9802 22 -76.1381 23 -78.9803 24 -76.1377 25 -78.1120 26 -76.9813 27 -78.1118 28 -76.9813 29 -78.2390 30 -76.5168 31 -78.2391 32 -76.5168 33 -77.2917 34 -77.2576 35 -77.2918 36 -77.2575 37 -80.1945 38 -81.5349 39 -80.1945 40 -81.5349 41 -80.2739 42 -80.9930 43 -80.2739 44 -80.9930 45 -81.5683 46 -79.6129 47 -81.5683 48 -79.6129 49 -42.0670 50 -39.8527 51 -42.0668 52 -39.8526 53 -41.8630 54 -40.1482 55 -41.8628 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----------------------------------------------------------------------------------------------- -.228E+02 0.481E+02 0.351E+02 -.263E-12 0.117E-12 -.251E-11 0.229E+02 -.480E+02 -.357E+02 -.484E-02 0.461E-02 0.611E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09570 -0.08357 15.18612 -0.119080 0.022154 0.153304 3.50953 4.86672 15.18612 -0.119080 0.022154 0.153304 6.78089 9.06718 21.06403 0.081944 0.035352 0.107130 3.17566 4.11688 21.06403 0.081944 0.035352 0.107130 3.19560 8.12211 18.52816 -0.030723 -0.897474 -0.017951 3.94101 1.80719 12.47777 0.133455 0.051624 0.079932 6.80083 3.17182 18.52816 -0.030723 -0.897474 -0.017951 0.33577 6.75748 12.47777 0.133455 0.051624 0.079932 0.80068 2.27304 18.72014 -0.078821 0.188305 0.041560 6.57660 7.85070 12.25465 -0.002640 -0.090091 -0.019978 4.40591 7.22333 18.72014 -0.078821 0.188305 0.041560 2.97136 2.90041 12.25465 -0.002640 -0.090091 -0.019978 3.08041 8.97301 19.77792 0.055624 0.183660 0.310440 3.97687 0.81844 11.41989 -0.103467 -0.003059 0.069215 6.68565 4.02271 19.77792 0.055624 0.183660 0.310440 0.37163 5.76874 11.41989 -0.103467 -0.003059 0.069215 3.38426 8.90647 17.32982 -0.004430 0.403955 -0.174904 3.57854 1.12773 13.83528 0.109231 0.056211 -0.049345 6.98950 3.95617 17.32982 -0.004430 0.403955 -0.174904 -0.02669 6.07803 13.83528 0.109231 0.056211 -0.049345 1.99286 7.25156 18.48769 0.014709 0.065435 0.194453 5.31106 2.40786 12.70865 -0.117290 0.004416 -0.078695 5.59810 2.30126 18.48769 0.014709 0.065435 0.194453 1.70583 7.35815 12.70865 -0.117290 0.004416 -0.078695 1.47476 0.80257 16.35114 -0.150201 -0.026721 -0.093342 5.41568 9.05066 14.26249 -0.078785 0.005519 0.083545 5.07999 5.75286 16.35114 -0.150201 -0.026721 -0.093342 1.81044 4.10036 14.26249 -0.078785 0.005519 0.083545 2.37163 4.92877 17.02320 0.061194 0.066314 -0.036609 4.92762 4.82877 13.81324 -0.023640 0.008538 -0.246907 5.97687 -0.02152 17.02320 0.061194 0.066314 -0.036609 1.32239 9.77906 13.81324 -0.023640 0.008538 -0.246907 0.42973 7.81551 15.79766 -0.228648 0.118085 -0.155903 6.65032 1.96698 14.83436 -0.500623 -0.344707 -0.344417 4.03496 2.86521 15.79766 -0.228648 0.118085 -0.155903 3.04508 6.91727 14.83436 -0.500623 -0.344707 -0.344417 1.04297 0.49987 20.49462 -0.064464 -0.121415 0.173639 1.05142 8.01126 22.17346 0.049106 0.148174 0.168363 4.64821 5.45017 20.49462 -0.064464 -0.121415 0.173639 4.65665 3.06096 22.17346 0.049106 0.148174 0.168363 1.49639 5.23558 20.79236 0.177006 -0.136819 0.134124 1.98786 2.54887 21.99721 -0.017096 0.025966 -0.021979 5.10163 0.28529 20.79236 0.177006 -0.136819 0.134124 5.59309 7.49916 21.99721 -0.017096 0.025966 -0.021979 3.14498 5.29367 23.05007 -0.040800 0.029779 -0.022791 3.25924 2.90274 19.49221 -0.134024 0.019941 -0.156382 6.75022 0.34337 23.05007 -0.040800 0.029779 -0.022791 6.86448 7.85304 19.49221 -0.134024 0.019941 -0.156382 1.29262 1.26958 17.18530 -0.056048 0.117731 0.088704 5.71863 8.59986 13.40741 0.023267 0.049642 0.002639 4.89786 6.21987 17.18530 -0.056048 0.117731 0.088704 2.11340 3.64956 13.40741 0.023267 0.049642 0.002639 2.25956 0.24457 16.50440 0.093256 -0.104972 0.040775 4.68886 9.70859 14.04351 0.162615 -0.009606 -0.058012 5.86480 5.19487 16.50440 0.093256 -0.104972 0.040775 1.08362 4.75829 14.04351 0.162615 -0.009606 -0.058012 1.52129 4.44849 16.94248 -0.075007 -0.025921 -0.125996 5.75670 5.40269 13.79892 -0.012569 -0.122096 -0.016173 5.12652 9.39878 16.94248 -0.075007 -0.025921 -0.125996 2.15146 0.45240 13.79892 -0.012569 -0.122096 -0.016173 2.11384 5.82863 17.32244 0.054283 -0.023089 -0.006929 5.07158 4.09859 13.15940 -0.061310 -0.030103 0.087156 5.71908 0.87834 17.32244 0.054283 -0.023089 -0.006929 1.46635 9.04888 13.15940 -0.061310 -0.030103 0.087156 1.38921 7.70935 15.62621 0.281751 0.025563 0.049021 6.10432 2.08081 13.94919 0.114829 -0.057016 0.206713 4.99445 2.75905 15.62621 0.281751 0.025563 0.049021 2.49908 7.03110 13.94919 0.114829 -0.057016 0.206713 0.05595 7.19885 15.08641 0.067953 -0.100885 0.115586 0.27412 2.42438 14.63157 0.327677 0.315320 0.122019 3.66119 2.24855 15.08641 0.067953 -0.100885 0.115586 3.87936 7.37467 14.63157 0.327677 0.315320 0.122019 0.81784 1.17070 19.75089 -0.037457 0.099979 -0.122021 0.67155 7.22578 22.60093 -0.030677 -0.239112 -0.019283 4.42307 6.12100 19.75089 -0.037457 0.099979 -0.122021 4.27679 2.27549 22.60093 -0.030677 -0.239112 -0.019283 1.81180 9.85822 20.11372 0.105698 -0.058291 0.063551 2.00669 8.00586 22.35680 0.071457 -0.020210 -0.231516 5.41704 4.90793 20.11372 0.105698 -0.058291 0.063551 5.61193 3.05557 22.35680 0.071457 -0.020210 -0.231516 0.71058 4.74493 20.36971 -0.034680 0.060662 -0.171596 1.11761 2.81466 22.34618 -0.004337 0.015761 0.067732 4.31581 -0.20536 20.36971 -0.034680 0.060662 -0.171596 4.72285 7.76495 22.34618 -0.004337 0.015761 0.067732 1.62032 6.04079 20.25242 -0.039863 0.196177 -0.306726 1.77354 1.74576 21.42132 -0.052251 0.061466 0.007585 5.22556 1.09050 20.25242 -0.039863 0.196177 -0.306726 5.37878 6.69605 21.42132 -0.052251 0.061466 0.007585 2.41007 5.00186 23.62618 0.031270 0.046474 -0.001279 2.41463 2.78235 18.97618 0.132126 0.040110 0.042556 6.01531 0.05156 23.62618 0.031270 0.046474 -0.001279 6.01987 7.73264 18.97618 0.132126 0.040110 0.042556 0.35454 0.13842 23.55039 -0.020227 -0.045895 -0.015351 0.43401 7.75297 18.87645 -0.029291 -0.004830 0.084344 3.95978 5.08872 23.55039 -0.020227 -0.045895 -0.015351 4.03924 2.80268 18.87645 -0.029291 -0.004830 0.084344 ----------------------------------------------------------------------------------- total drift: 0.053195 0.052740 -0.029717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7327225695 eV energy without entropy= -502.6965090590 energy(sigma->0) = -502.71461581 d Force = 0.2802728E-01[-0.158E-01, 0.719E-01] d Energy = 0.2726660E-01 0.761E-03 d Force = 0.1017438E+01[ 0.213E+01,-0.934E-01] d Ewald = 0.1011512E+01 0.593E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1490532E-01 (-0.7089922E+00) number of electron 320.0000005 magnetization augmentation part 24.2872992 magnetization free energy = -0.497691711521E+03 energy without entropy= -0.497656432979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1340517E-01 (-0.1346961E-01) number of electron 320.0000005 magnetization augmentation part 24.2591276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5679 0.5679 free energy = -0.497705116693E+03 energy without entropy= -0.497659609410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.8919903E-02 (-0.6552679E-03) number of electron 320.0000005 magnetization augmentation part 24.3214566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5256 0.8490 0.2022 free energy = -0.497714036596E+03 energy without entropy= -0.497692991957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9592803E-02 (-0.4016007E-03) number of electron 320.0000005 magnetization augmentation part 24.3062226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6104 0.2576 0.7868 0.7868 free energy = -0.497704443793E+03 energy without entropy= -0.497677435433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.4894267E-02 (-0.2815142E-02) number of electron 320.0000005 magnetization augmentation part 24.2588835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 1.5225 1.1160 0.2256 0.0916 free energy = -0.497709338060E+03 energy without entropy= -0.497668126976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5615710E-02 (-0.3105356E-02) number of electron 320.0000004 magnetization augmentation part 24.1910436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 1.8108 1.1029 0.2616 0.2616 0.0866 free energy = -0.497714953770E+03 energy without entropy= -0.497654325856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1193933E-01 (-0.2584194E-03) number of electron 320.0000005 magnetization augmentation part 24.2987080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7887 2.2521 0.9408 0.9408 0.2560 0.2560 0.0865 free energy = -0.497703014436E+03 energy without entropy= -0.497671936098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1631761E-03 (-0.4196945E-04) number of electron 320.0000005 magnetization augmentation part 24.2872187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8573 2.3960 1.1333 1.1333 0.7482 0.2520 0.2520 0.0865 free energy = -0.497702851260E+03 energy without entropy= -0.497667126014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1860501E-04 (-0.4208696E-05) number of electron 320.0000005 magnetization augmentation part 24.2835273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 2.4928 1.3372 1.3372 0.8355 0.8355 0.2523 0.2523 0.0865 free energy = -0.497702869865E+03 energy without entropy= -0.497665497831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1042888E-03 (-0.1408305E-05) number of electron 320.0000005 magnetization augmentation part 24.2787895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 2.4663 1.9550 1.0051 1.0051 0.9088 0.8562 0.2523 0.2523 0.0865 free energy = -0.497702974154E+03 energy without entropy= -0.497663799577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9445417E-04 (-0.8140345E-06) number of electron 320.0000005 magnetization augmentation part 24.2827826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 2.5443 2.1599 1.1049 1.1049 0.9282 0.8373 0.7717 0.2523 0.2523 0.0865 free energy = -0.497702879700E+03 energy without entropy= -0.497665196953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2368763E-04 (-0.6330257E-06) number of electron 320.0000005 magnetization augmentation part 24.2848208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 2.5694 2.0753 1.1142 1.1142 0.9216 0.9216 0.8117 0.8117 0.2523 0.2523 0.0865 free energy = -0.497702856012E+03 energy without entropy= -0.497665957675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8043571E-07 (-0.8120607E-07) number of electron 320.0000005 magnetization augmentation part 24.2848208 magnetization free energy = -0.497702856092E+03 energy without entropy= -0.497666001697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3450 2 -41.3450 3 -44.6034 4 -44.6034 5 -99.4536 6 -96.1792 7 -99.4536 8 -96.1792 9 -79.2813 10 -75.9271 11 -79.2812 12 -75.9271 13 -79.4408 14 -75.6415 15 -79.4408 16 -75.6414 17 -78.8219 18 -76.2530 19 -78.8219 20 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-.701E+02 0.103E+02 -.225E+03 0.770E+02 -.120E+02 0.229E+03 -.699E+01 0.168E+01 -.400E+01 0.201E-02 -.340E-03 -.236E-03 -.321E+02 0.473E+01 -.147E+02 0.380E+02 -.554E+01 0.101E+02 -.589E+01 0.784E+00 0.458E+01 -.663E-04 -.142E-05 -.127E-01 -.701E+02 0.103E+02 -.225E+03 0.770E+02 -.120E+02 0.229E+03 -.699E+01 0.168E+01 -.400E+01 0.201E-02 -.338E-03 -.236E-03 -.321E+02 0.473E+01 -.147E+02 0.380E+02 -.554E+01 0.101E+02 -.589E+01 0.784E+00 0.458E+01 -.687E-04 0.169E-04 -.126E-01 ----------------------------------------------------------------------------------------------- -.227E+02 0.523E+02 0.407E+02 0.178E-12 0.275E-13 0.247E-11 0.228E+02 -.523E+02 -.375E+02 0.272E-01 -.279E-01 -.324E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09753 -0.08302 15.18726 -0.096829 0.017496 0.134700 3.50770 4.86728 15.18726 -0.096829 0.017496 0.134700 6.78188 9.06984 21.06459 0.077272 0.027496 0.120584 3.17664 4.11954 21.06459 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5.41657 4.90748 20.11600 0.149221 -0.083363 0.041670 5.61445 3.05429 22.35030 0.108897 -0.018495 -0.235067 0.71084 4.74463 20.37353 -0.057464 0.038165 -0.187930 1.11702 2.81319 22.34837 -0.006096 0.021190 0.070071 4.31607 -0.20566 20.37353 -0.057464 0.038165 -0.187930 4.72225 7.76348 22.34837 -0.006096 0.021190 0.070071 1.62101 6.03731 20.24071 -0.034932 0.198123 -0.310124 1.77508 1.74783 21.42213 -0.052111 0.060417 0.002564 5.22625 1.08702 20.24071 -0.034932 0.198123 -0.310124 5.38031 6.69813 21.42213 -0.052111 0.060417 0.002564 2.40966 5.00135 23.62639 0.033239 0.047503 0.000350 2.41658 2.78654 18.97337 0.122097 0.041377 0.039534 6.01489 0.05105 23.62639 0.033239 0.047503 0.000350 6.02181 7.73683 18.97337 0.122097 0.041377 0.039534 0.35436 0.13594 23.54861 -0.024058 -0.046540 -0.013514 0.43527 7.75582 18.87802 -0.021095 -0.011451 0.069013 3.95959 5.08624 23.54861 -0.024058 -0.046540 -0.013514 4.04051 2.80553 18.87802 -0.021095 -0.011451 0.069013 ----------------------------------------------------------------------------------- total drift: 0.090916 0.047038 -0.005523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7588752425 eV energy without entropy= -502.7220208473 energy(sigma->0) = -502.74044804 d Force = 0.2622231E-01[ 0.245E-01, 0.279E-01] d Energy = 0.2615267E-01 0.696E-04 d Force = 0.9965099E+01[ 0.101E+02, 0.980E+01] d Ewald = 0.9965068E+01 0.308E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026153 1 .order -0.026222 -0.027908 -0.024537 (g-gl).g = 0.334E+00 g.g = 0.307E+00 gl.gl = 0.203E+00 g(Force) = 0.307E+00 g(Stress)= 0.000E+00 ortho =-0.302E-01 gamma = 1.64802 trial = 0.10862 opt step = 0.43446 (harmonic = 0.89911) maximal distance =0.03567251 next E = -502.848233 (d E = -0.11551) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4467091E-01 (-0.6374543E+01) number of electron 319.9999997 magnetization augmentation part 24.2888153 magnetization free energy = -0.497658185099E+03 energy without entropy= -0.497625025000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1206280E+00 (-0.1220277E+00) number of electron 319.9999997 magnetization augmentation part 24.2062341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5313 0.5313 free energy = -0.497778813140E+03 energy without entropy= -0.497719775190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2640218E-01 (-0.5483301E-02) number of electron 319.9999997 magnetization augmentation part 24.3372162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5594 0.8427 0.2761 free energy = -0.497805215322E+03 energy without entropy= -0.497784263994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2431774E-01 (-0.2223614E-02) number of electron 319.9999997 magnetization augmentation part 24.3195833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8770 0.3260 1.1526 1.1526 free energy = -0.497780897579E+03 energy without entropy= -0.497760085297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.3865842E-02 (-0.7630886E-02) number of electron 319.9999997 magnetization augmentation part 24.2004259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7521 1.5509 1.0252 0.3051 0.1272 free energy = -0.497784763421E+03 energy without entropy= -0.497738184300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1954665E-01 (-0.2267972E-01) number of electron 319.9999997 magnetization augmentation part 24.2424238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8082 2.0734 1.0146 0.4321 0.4321 0.0888 free energy = -0.497765216775E+03 energy without entropy= -0.497717958431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2666497E-02 (-0.3053190E-02) number of electron 319.9999997 magnetization augmentation part 24.3181395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 2.2971 0.8997 0.8997 0.4221 0.4221 0.0883 free energy = -0.497767883273E+03 energy without entropy= -0.497746888865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8019734E-02 (-0.1964010E-03) number of electron 319.9999997 magnetization augmentation part 24.2999930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 2.4274 1.1717 1.1717 0.7894 0.4127 0.4127 0.0883 free energy = -0.497759863539E+03 energy without entropy= -0.497730318273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4149469E-02 (-0.8404221E-04) number of electron 319.9999997 magnetization augmentation part 24.2321649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 2.4315 1.1603 1.1603 0.8342 0.3629 0.3954 0.3954 0.0883 free energy = -0.497764013008E+03 energy without entropy= -0.497711048845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4756512E-02 (-0.4399150E-04) number of electron 319.9999997 magnetization augmentation part 24.2873540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 2.5400 1.9777 1.1071 1.1071 0.6645 0.3870 0.4515 0.4515 0.0883 free energy = -0.497759256496E+03 energy without entropy= -0.497723552074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1145397E-04 (-0.2016278E-04) number of electron 319.9999997 magnetization augmentation part 24.2883395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 2.5580 2.0578 1.1115 1.1115 0.8825 0.7099 0.3856 0.4442 0.4442 0.0883 free energy = -0.497759267950E+03 energy without entropy= -0.497723910860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1029487E-04 (-0.5234855E-05) number of electron 319.9999997 magnetization augmentation part 24.2899947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 2.6339 2.1956 1.1273 1.1273 0.8401 0.8401 0.7402 0.4461 0.4461 0.3855 0.0883 free energy = -0.497759278245E+03 energy without entropy= -0.497724600573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4291960E-05 (-0.4074070E-06) number of electron 319.9999997 magnetization augmentation part 24.2899947 magnetization free energy = -0.497759273953E+03 energy without entropy= -0.497724199459E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3607 2 -41.3607 3 -44.6486 4 -44.6486 5 -99.4915 6 -96.1738 7 -99.4915 8 -96.1737 9 -79.3644 10 -75.9281 11 -79.3644 12 -75.9283 13 -79.4169 14 -75.6225 15 -79.4169 16 -75.6222 17 -78.8228 18 -76.2338 19 -78.8228 20 -76.2338 21 -79.1133 22 -76.1258 23 -79.1133 24 -76.1256 25 -78.1265 26 -77.0064 27 -78.1265 28 -77.0064 29 -78.3098 30 -76.4701 31 -78.3098 32 -76.4701 33 -77.2774 34 -77.2527 35 -77.2773 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0.114E+02 -.224E+03 0.769E+02 -.132E+02 0.228E+03 -.699E+01 0.183E+01 -.391E+01 -.119E-02 0.255E-03 -.151E-02 -.325E+02 0.481E+01 -.150E+02 0.384E+02 -.567E+01 0.105E+02 -.596E+01 0.821E+00 0.456E+01 -.564E-04 -.637E-04 0.740E-02 ----------------------------------------------------------------------------------------------- -.221E+02 0.647E+02 0.408E+02 0.554E-12 -.719E-13 0.393E-11 0.222E+02 -.646E+02 -.427E+02 -.765E-02 0.372E-02 0.180E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10301 -0.08136 15.19068 -0.029631 0.006586 0.083820 3.50222 4.86894 15.19068 -0.029631 0.006586 0.083820 6.78482 9.07783 21.06626 0.061349 0.005166 0.153027 3.17959 4.12753 21.06626 0.061349 0.005166 0.153027 3.18891 8.10683 18.54184 0.037472 -0.137430 -0.009054 3.92755 1.80690 12.48409 0.250396 -0.099602 0.031225 6.79414 3.15654 18.54184 0.037472 -0.137430 -0.009054 0.32232 6.75719 12.48409 0.250396 -0.099602 0.031225 0.80349 2.28293 18.71292 0.081199 -0.143239 0.109055 6.56352 7.84985 12.26303 0.018437 -0.074815 -0.035901 4.40873 7.23322 18.71292 0.081199 -0.143239 0.109055 2.95828 2.89955 12.26303 0.018437 -0.074815 -0.035901 3.07802 8.94664 19.80563 0.004424 0.093512 0.264225 3.96486 0.82097 11.41956 -0.076723 0.111328 0.181326 6.68325 3.99635 19.80563 0.004424 0.093512 0.264225 0.35963 5.77126 11.41956 -0.076723 0.111328 0.181326 3.36522 8.92286 17.35888 -0.064663 0.255631 -0.106673 3.55942 1.12007 13.83662 0.209510 0.125462 -0.084263 6.97046 3.97257 17.35888 -0.064663 0.255631 -0.106673 -0.04581 6.07037 13.83662 0.209510 0.125462 -0.084263 1.99206 7.23631 18.49886 -0.094100 -0.120527 0.191912 5.30320 2.40692 12.72004 -0.292467 -0.057174 -0.150845 5.59730 2.28601 18.49886 -0.094100 -0.120527 0.191912 1.69797 7.35721 12.72004 -0.292467 -0.057174 -0.150845 1.47426 0.82432 16.34888 -0.128828 -0.084867 -0.083710 5.41676 9.04890 14.26746 -0.118702 -0.019108 0.141716 5.07950 5.77462 16.34888 -0.128828 -0.084867 -0.083710 1.81152 4.09861 14.26746 -0.118702 -0.019108 0.141716 2.35722 4.93048 17.00776 0.096755 -0.140930 -0.043625 4.92073 4.82537 13.81110 -0.231400 -0.153629 -0.245487 5.96245 -0.01981 17.00776 0.096755 -0.140930 -0.043625 1.31549 9.77567 13.81110 -0.231400 -0.153629 -0.245487 0.46457 7.81287 15.79152 -0.311356 0.167345 -0.114455 6.65990 1.97035 14.82542 -0.279687 -0.268894 -0.367128 4.06981 2.86258 15.79152 -0.311356 0.167345 -0.114455 3.05466 6.92064 14.82542 -0.279687 -0.268894 -0.367128 1.04873 0.50342 20.49465 -0.256936 0.092419 0.138550 1.05310 8.03527 22.20914 -0.026094 0.068545 0.222136 4.65396 5.45372 20.49465 -0.256936 0.092419 0.138550 4.65833 3.08498 22.20914 -0.026094 0.068545 0.222136 1.50190 5.24300 20.77915 0.226966 -0.019905 0.164242 1.98682 2.56047 21.99599 -0.009489 0.017818 -0.014368 5.10714 0.29270 20.77915 0.226966 -0.019905 0.164242 5.59206 7.51076 21.99599 -0.009489 0.017818 -0.014368 3.14170 5.30743 23.05597 -0.042698 0.007812 -0.034406 3.25993 2.91964 19.48829 -0.115327 0.040301 -0.074963 6.74694 0.35713 23.05597 -0.042698 0.007812 -0.034406 6.86516 7.86994 19.48829 -0.115327 0.040301 -0.074963 1.28601 1.27845 17.18907 -0.043806 0.110574 0.070202 5.71704 8.59569 13.41429 0.059400 0.015491 -0.059856 4.89125 6.22874 17.18907 -0.043806 0.110574 0.070202 2.11180 3.64540 13.41429 0.059400 0.015491 -0.059856 2.24061 0.24131 16.51057 0.066222 -0.071248 0.042563 4.67637 9.68822 14.04945 0.146329 0.069122 -0.061768 5.84584 5.19160 16.51057 0.066222 -0.071248 0.042563 1.07114 4.73792 14.04945 0.146329 0.069122 -0.061768 1.50400 4.45133 16.94197 -0.052535 0.012641 -0.129917 5.74555 5.39716 13.79593 0.119201 -0.039333 -0.032366 5.10924 9.40163 16.94197 -0.052535 0.012641 -0.129917 2.14031 0.44686 13.79593 0.119201 -0.039333 -0.032366 2.11409 5.82374 17.32509 -0.020301 0.125354 0.018151 5.06432 4.08397 13.16537 -0.056329 0.045829 0.144472 5.71932 0.87344 17.32509 -0.020301 0.125354 0.018151 1.45909 9.03427 13.16537 -0.056329 0.045829 0.144472 1.41764 7.71122 15.58368 0.299974 0.034924 0.057120 6.12085 2.07471 13.93405 0.073153 -0.034209 0.211511 5.02287 2.76092 15.58368 0.299974 0.034924 0.057120 2.51562 7.02501 13.93405 0.073153 -0.034209 0.211511 0.06758 7.19631 15.09515 0.057568 -0.118074 0.100118 0.29607 2.41546 14.62331 0.119363 0.215851 0.160842 3.67282 2.24601 15.09515 0.057568 -0.118074 0.100118 3.90130 7.36576 14.62331 0.119363 0.215851 0.160842 0.82565 1.17631 19.74667 0.021787 0.005088 -0.028402 0.69604 7.20903 22.58051 -0.027607 -0.153673 -0.072062 4.43089 6.12660 19.74667 0.021787 0.005088 -0.028402 4.30128 2.25874 22.58051 -0.027607 -0.153673 -0.072062 1.80994 9.85644 20.12283 0.281111 -0.160761 -0.021691 2.01678 8.00075 22.33080 0.129563 -0.000027 -0.271317 5.41518 4.90615 20.12283 0.281111 -0.160761 -0.021691 5.62202 3.05046 22.33080 0.129563 -0.000027 -0.271317 0.71162 4.74374 20.38499 -0.117838 -0.023610 -0.230631 1.11522 2.80878 22.35496 0.009788 0.029005 0.066272 4.31685 -0.20655 20.38499 -0.117838 -0.023610 -0.230631 4.72045 7.75907 22.35496 0.009788 0.029005 0.066272 1.62308 6.02687 20.20559 -0.024846 0.181012 -0.301480 1.77970 1.75405 21.42455 -0.050298 0.058098 -0.011054 5.22832 1.07658 20.20559 -0.024846 0.181012 -0.301480 5.38493 6.70434 21.42455 -0.050298 0.058098 -0.011054 2.40843 4.99982 23.62702 0.058998 0.057296 -0.006588 2.42241 2.79910 18.96494 0.093710 0.044196 0.031939 6.01366 0.04953 23.62702 0.058998 0.057296 -0.006588 6.02764 7.74940 18.96494 0.093710 0.044196 0.031939 0.35381 0.12850 23.54327 -0.053520 -0.043534 -0.018898 0.43906 7.76438 18.88271 0.002508 -0.031816 0.026484 3.95905 5.07880 23.54327 -0.053520 -0.043534 -0.018898 4.04430 2.81408 18.88271 0.002508 -0.031816 0.026484 ----------------------------------------------------------------------------------- total drift: 0.088038 0.050334 -0.080734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8159373757 eV energy without entropy= -502.7808628818 energy(sigma->0) = -502.79840013 d Force = 0.5719312E-01[ 0.408E-01, 0.736E-01] d Energy = 0.5706213E-01 0.131E-03 d Force = 0.3189777E+02[ 0.334E+02, 0.304E+02] d Ewald = 0.3189895E+02-0.118E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4238792E+00 (-0.2542027E+02) number of electron 319.9999993 magnetization augmentation part 24.2667178 magnetization free energy = -0.497335399017E+03 energy without entropy= -0.497304326270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4850967E+00 (-0.5152547E+00) number of electron 319.9999994 magnetization augmentation part 24.1737633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6304 0.6304 free energy = -0.497820495701E+03 energy without entropy= -0.497756875360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1015956E+00 (-0.3568545E-01) number of electron 319.9999993 magnetization augmentation part 24.4223220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5640 0.8429 0.2852 free energy = -0.497922091331E+03 energy without entropy= -0.497921787283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1289414E+00 (-0.9456289E-02) number of electron 319.9999993 magnetization augmentation part 24.3069537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 1.6489 0.9688 0.3118 free energy = -0.497793149945E+03 energy without entropy= -0.497772599904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2847741E-01 (-0.1069828E-01) number of electron 319.9999993 magnetization augmentation part 24.2325863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8864 1.8547 0.9602 0.3653 0.3653 free energy = -0.497764672534E+03 energy without entropy= -0.497722287093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3051807E-01 (-0.4216973E-01) number of electron 319.9999993 magnetization augmentation part 24.1921999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8665 2.2038 0.9587 0.7136 0.3349 0.1215 free energy = -0.497795190606E+03 energy without entropy= -0.497750212353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2792036E-01 (-0.2944384E-02) number of electron 319.9999993 magnetization augmentation part 24.2979351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 2.2840 0.9015 0.9015 0.6754 0.3422 0.1295 free energy = -0.497767270248E+03 energy without entropy= -0.497746789454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5135996E-02 (-0.6466168E-03) number of electron 319.9999993 magnetization augmentation part 24.2363255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 2.2670 0.9072 0.8408 0.8408 0.3858 0.3858 0.1291 free energy = -0.497762134252E+03 energy without entropy= -0.497716086628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2404889E-03 (-0.1873896E-03) number of electron 319.9999993 magnetization augmentation part 24.2936076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 2.4443 1.3727 1.3727 0.8922 0.7102 0.3705 0.3705 0.1292 free energy = -0.497762374741E+03 energy without entropy= -0.497738841083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1958039E-03 (-0.1378129E-03) number of electron 319.9999993 magnetization augmentation part 24.2352315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 2.5761 2.0121 1.1582 1.1582 0.7573 0.7573 0.3359 0.3359 0.1292 free energy = -0.497762178937E+03 energy without entropy= -0.497715237864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2260191E-02 (-0.5792059E-04) number of electron 319.9999993 magnetization augmentation part 24.2781154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 2.6014 2.0045 1.1424 1.1424 0.8116 0.8116 0.7166 0.3355 0.3355 0.1292 free energy = -0.497759918746E+03 energy without entropy= -0.497728056448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5843467E-04 (-0.1772240E-04) number of electron 319.9999993 magnetization augmentation part 24.2722061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 2.6013 1.9210 1.1888 1.1888 0.7894 0.7894 0.7344 0.1292 0.3361 0.3361 0.3522 free energy = -0.497759860311E+03 energy without entropy= -0.497725621771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3644182E-05 (-0.1121810E-05) number of electron 319.9999993 magnetization augmentation part 24.2722061 magnetization free energy = -0.497759863956E+03 energy without entropy= -0.497725773722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3962 2 -41.3962 3 -44.7362 4 -44.7362 5 -99.5730 6 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-0.032931 3.49125 4.87226 15.19753 0.106695 -0.012876 -0.032931 6.79072 9.09380 21.06960 0.004907 -0.040577 0.217867 3.18548 4.14350 21.06960 0.004907 -0.040577 0.217867 3.17888 8.08392 18.56237 0.140991 1.049108 -0.016805 3.90737 1.80646 12.49358 0.416225 -0.327652 -0.041333 6.78411 3.13363 18.56237 0.140991 1.049108 -0.016805 0.30214 6.75675 12.49358 0.416225 -0.327652 -0.041333 0.80772 2.29776 18.70209 0.333706 -0.612793 0.187696 6.54390 7.84857 12.27560 0.046026 -0.025203 -0.063691 4.41295 7.24806 18.70209 0.333706 -0.612793 0.187696 2.93866 2.89828 12.27560 0.046026 -0.025203 -0.063691 3.07442 8.90710 19.84720 -0.080198 -0.078506 0.197828 3.94686 0.82476 11.41906 -0.045825 0.272816 0.338208 6.67965 3.95680 19.84720 -0.080198 -0.078506 0.197828 0.34162 5.77506 11.41906 -0.045825 0.272816 0.338208 3.33666 8.94745 17.40247 -0.185772 -0.018132 0.061891 3.53074 1.10858 13.83862 0.367028 0.215173 -0.120595 6.94190 3.99716 17.40247 -0.185772 -0.018132 0.061891 -0.07450 6.05887 13.83862 0.367028 0.215173 -0.120595 1.99087 7.21343 18.51562 -0.268145 -0.379808 0.180757 5.29142 2.40550 12.73711 -0.545791 -0.143814 -0.215335 5.59610 2.26313 18.51562 -0.268145 -0.379808 0.180757 1.68618 7.35580 12.73711 -0.545791 -0.143814 -0.215335 1.47352 0.85696 16.34550 -0.044985 -0.242183 -0.036999 5.41838 9.04627 14.27490 -0.192816 -0.040018 0.214466 5.07876 5.80725 16.34550 -0.044985 -0.242183 -0.036999 1.81314 4.09597 14.27490 -0.192816 -0.040018 0.214466 2.33559 4.93305 16.98461 0.119447 -0.404870 -0.050234 4.91038 4.82028 13.80788 -0.544588 -0.408655 -0.242671 5.94083 -0.01724 16.98461 0.119447 -0.404870 -0.050234 1.30515 9.77058 13.80788 -0.544588 -0.408655 -0.242671 0.51683 7.80891 15.78232 -0.332612 0.194144 -0.124954 6.67427 1.97540 14.81201 0.081678 -0.148304 -0.440901 4.12207 2.85862 15.78232 -0.332612 0.194144 -0.124954 3.06903 6.92569 14.81201 0.081678 -0.148304 -0.440901 1.05736 0.50875 20.49470 -0.557784 0.411511 0.094522 1.05562 8.07129 22.26264 0.173314 -0.586568 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0.040108 0.379417 -0.243897 1.80715 9.85377 20.13649 0.547889 -0.320513 -0.148562 2.03192 7.99309 22.29179 -0.160027 0.133767 -0.356147 5.41239 4.90348 20.13649 0.547889 -0.320513 -0.148562 5.63716 3.04280 22.29179 -0.160027 0.133767 -0.356147 0.71318 4.74195 20.40791 -0.201523 -0.116475 -0.294425 1.11162 2.79996 22.36813 0.060079 0.045605 0.050006 4.31842 -0.20834 20.40791 -0.201523 -0.116475 -0.294425 4.71685 7.75025 22.36813 0.060079 0.045605 0.050006 1.62722 6.00599 20.13534 -0.024292 0.064810 -0.202752 1.78893 1.76648 21.42940 -0.042425 0.056291 -0.037939 5.23245 1.05570 20.13534 -0.024292 0.064810 -0.202752 5.39417 6.71677 21.42940 -0.042425 0.056291 -0.037939 2.40596 4.99677 23.62827 0.110217 0.086104 -0.030743 2.43407 2.82423 18.94810 0.039324 0.049729 0.011997 6.01119 0.04648 23.62827 0.110217 0.086104 -0.030743 6.03930 7.77453 18.94810 0.039324 0.049729 0.011997 0.35272 0.11363 23.53260 -0.145042 -0.014104 -0.051607 0.44665 7.78148 18.89209 0.040879 -0.068979 -0.050779 3.95795 5.06392 23.53260 -0.145042 -0.014104 -0.051607 4.05188 2.83119 18.89209 0.040879 -0.068979 -0.050779 ----------------------------------------------------------------------------------- total drift: -0.007676 -0.069479 -0.003244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8190637691 eV energy without entropy= -502.7849735353 energy(sigma->0) = -502.80201865 d Force =-0.4468937E-02[-0.905E-01, 0.816E-01] d Energy = 0.3126393E-02-0.760E-02 d Force = 0.7267611E+02[ 0.786E+02, 0.668E+02] d Ewald = 0.7271947E+02-0.434E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9239423E-01 (-0.7031785E+01) number of electron 319.9999989 magnetization augmentation part 24.2917871 magnetization free energy = -0.497667466083E+03 energy without entropy= -0.497632190249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1250974E+00 (-0.1373436E+00) number of electron 319.9999989 magnetization augmentation part 24.3154391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 0.8388 free energy = -0.497792563481E+03 energy without entropy= -0.497764792788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4103025E-01 (-0.3586381E-02) number of electron 319.9999989 magnetization augmentation part 24.0889301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4734 0.8500 0.0969 free energy = -0.497833593734E+03 energy without entropy= -0.497772051994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4757072E-01 (-0.1115690E-01) number of electron 319.9999989 magnetization augmentation part 24.3122245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8065 1.1744 1.1744 0.0707 free energy = -0.497786023013E+03 energy without entropy= -0.497762842995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1252135E-01 (-0.1139850E-01) number of electron 319.9999989 magnetization augmentation part 24.3046964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 1.2917 1.2917 0.0712 0.2628 free energy = -0.497798544360E+03 energy without entropy= -0.497775561301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1472077E-01 (-0.7938330E-02) number of electron 319.9999989 magnetization augmentation part 24.3037033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 2.2367 1.0292 1.0292 0.0711 0.2000 free energy = -0.497783823592E+03 energy without entropy= -0.497758982453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1406838E-02 (-0.2060679E-02) number of electron 319.9999989 magnetization augmentation part 24.3010468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 2.3766 1.0664 1.0664 0.8494 0.0711 0.1916 free energy = -0.497782416753E+03 energy without entropy= -0.497755617120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8317713E-03 (-0.1175716E-02) number of electron 319.9999989 magnetization augmentation part 24.2866503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 2.4186 1.1137 1.1137 0.9472 0.9472 0.0711 0.1898 free energy = -0.497781584982E+03 energy without entropy= -0.497748487446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.5686075E-03 (-0.2228358E-02) number of electron 319.9999989 magnetization augmentation part 24.2890726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 2.4675 1.3801 1.3801 0.9540 0.9540 0.4331 0.0711 0.1890 free energy = -0.497782153589E+03 energy without entropy= -0.497750392427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1050394E-02 (-0.2217699E-03) number of electron 319.9999989 magnetization augmentation part 24.2825172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 2.4607 1.8863 0.9892 0.9892 1.0352 1.0352 0.5064 0.0711 0.1890 free energy = -0.497781103195E+03 energy without entropy= -0.497745842512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4808016E-04 (-0.3844911E-04) number of electron 319.9999989 magnetization augmentation part 24.2823887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 2.4450 2.0673 1.0624 1.0624 0.8569 0.8569 0.8534 0.0711 0.5242 0.1890 free energy = -0.497781055115E+03 energy without entropy= -0.497745570657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2534562E-05 (-0.2916848E-05) number of electron 319.9999989 magnetization augmentation part 24.2823887 magnetization free energy = -0.497781057650E+03 energy without entropy= -0.497745707222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3771 2 -41.3771 3 -44.6962 4 -44.6962 5 -99.5354 6 -96.1667 7 -99.5354 8 -96.1680 9 -79.4496 10 -75.9292 11 -79.4496 12 -75.9278 13 -79.4027 14 -75.6018 15 -79.4028 16 -75.6041 17 -78.8288 18 -76.2155 19 -78.8289 20 -76.2156 21 -79.2172 22 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-.794E-02 -.698E+02 0.123E+02 -.223E+03 0.767E+02 -.143E+02 0.227E+03 -.697E+01 0.196E+01 -.381E+01 0.148E-02 -.359E-03 0.192E-02 -.328E+02 0.489E+01 -.153E+02 0.389E+02 -.581E+01 0.108E+02 -.603E+01 0.856E+00 0.454E+01 0.161E-03 0.404E-04 -.800E-02 -.698E+02 0.123E+02 -.223E+03 0.767E+02 -.143E+02 0.227E+03 -.697E+01 0.196E+01 -.381E+01 0.148E-02 -.375E-03 0.192E-02 -.328E+02 0.489E+01 -.153E+02 0.389E+02 -.581E+01 0.108E+02 -.603E+01 0.856E+00 0.454E+01 0.179E-03 -.936E-04 -.849E-02 ----------------------------------------------------------------------------------------------- -.214E+02 0.761E+02 0.498E+02 -.227E-12 -.200E-12 -.401E-11 0.214E+02 -.761E+02 -.478E+02 0.226E-01 -.510E-03 -.203E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10821 -0.07978 15.19393 0.035242 -0.002447 0.023944 3.49702 4.87052 15.19393 0.035242 -0.002447 0.023944 6.78762 9.08540 21.06784 0.035523 -0.017087 0.189667 3.18238 4.13510 21.06784 0.035523 -0.017087 0.189667 3.18415 8.09597 18.55157 0.085485 0.420007 -0.014487 3.91799 1.80669 12.48859 0.329243 -0.205908 0.007852 6.78939 3.14568 18.55157 0.085485 0.420007 -0.014487 0.31275 6.75698 12.48859 0.329243 -0.205908 0.007852 0.80550 2.28996 18.70778 0.195340 -0.367740 0.145448 6.55422 7.84924 12.26899 0.028136 -0.050646 -0.045832 4.41073 7.24025 18.70778 0.195340 -0.367740 0.145448 2.94898 2.89895 12.26899 0.028136 -0.050646 -0.045832 3.07631 8.92790 19.82534 -0.030559 0.015350 0.226677 3.95633 0.82277 11.41932 -0.061222 0.179452 0.248076 6.68155 3.97760 19.82534 -0.030559 0.015350 0.226677 0.35109 5.77306 11.41932 -0.061222 0.179452 0.248076 3.35168 8.93452 17.37954 -0.121018 0.129499 -0.028617 3.54582 1.11462 13.83756 0.285340 0.171890 -0.096823 6.95692 3.98422 17.37954 -0.121018 0.129499 -0.028617 -0.05941 6.06492 13.83756 0.285340 0.171890 -0.096823 1.99150 7.22546 18.50681 -0.171756 -0.246650 0.186574 5.29762 2.40625 12.72813 -0.418131 -0.104321 -0.183682 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0.44292 13.79381 0.216180 0.021509 -0.044827 2.11426 5.82026 17.32699 -0.066502 0.219583 0.034266 5.05916 4.07358 13.16962 -0.052979 0.103732 0.183741 5.71950 0.86996 17.32699 -0.066502 0.219583 0.034266 1.45393 9.02388 13.16962 -0.052979 0.103732 0.183741 1.43785 7.71255 15.55345 0.275675 0.044911 0.070716 6.13261 2.07038 13.92329 0.046770 -0.020394 0.219525 5.04309 2.76225 15.55345 0.275675 0.044911 0.070716 2.52737 7.02067 13.92329 0.046770 -0.020394 0.219525 0.07585 7.19450 15.10136 0.060200 -0.120649 0.098703 0.31167 2.40912 14.61744 -0.030948 0.148180 0.188037 3.68109 2.24421 15.10136 0.060200 -0.120649 0.098703 3.91690 7.35942 14.61744 -0.030948 0.148180 0.188037 0.83121 1.18030 19.74366 0.063422 -0.062033 0.037351 0.71345 7.19712 22.56599 -0.001098 0.039688 -0.148142 4.43645 6.13059 19.74366 0.063422 -0.062033 0.037351 4.31869 2.24683 22.56599 -0.001098 0.039688 -0.148142 1.80862 9.85518 20.12931 0.406259 -0.235222 -0.081989 2.02396 7.99712 22.31231 0.049329 0.046038 -0.314564 5.41385 4.90488 20.12931 0.406259 -0.235222 -0.081989 5.62920 3.04683 22.31231 0.049329 0.046038 -0.314564 0.71236 4.74289 20.39585 -0.164214 -0.073007 -0.263939 1.11351 2.80460 22.36120 0.025639 0.038559 0.063502 4.31759 -0.20740 20.39585 -0.164214 -0.073007 -0.263939 4.71875 7.75489 22.36120 0.025639 0.038559 0.063502 1.62504 6.01698 20.17229 -0.021652 0.138638 -0.268595 1.78408 1.75994 21.42685 -0.047321 0.057407 -0.022835 5.23028 1.06668 20.17229 -0.021652 0.138638 -0.268595 5.38931 6.71023 21.42685 -0.047321 0.057407 -0.022835 2.40726 4.99838 23.62761 0.078245 0.068126 -0.013875 2.42793 2.81101 18.95696 0.067273 0.046635 0.021948 6.01249 0.04808 23.62761 0.078245 0.068126 -0.013875 6.03317 7.76131 18.95696 0.067273 0.046635 0.021948 0.35329 0.12145 23.53821 -0.089407 -0.033787 -0.029666 0.44266 7.77249 18.88716 0.021901 -0.049927 -0.012641 3.95853 5.07175 23.53821 -0.089407 -0.033787 -0.029666 4.04789 2.82219 18.88716 0.021901 -0.049927 -0.012641 ----------------------------------------------------------------------------------- total drift: 0.096989 0.007209 -0.015459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8387414769 eV energy without entropy= -502.8033910498 energy(sigma->0) = -502.82106626 d Force = 0.2050229E-01[-0.659E-02, 0.476E-01] d Energy = 0.1967771E-01 0.825E-03 d Force =-0.3970822E+02[-0.381E+02,-0.413E+02] d Ewald =-0.3971598E+02 0.776E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2969347E-01 (-0.2448807E+01) number of electron 319.9999985 magnetization augmentation part 24.2806057 magnetization free energy = -0.497810748581E+03 energy without entropy= -0.497782650565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1128826E+00 (-0.4951559E-01) number of electron 319.9999986 magnetization augmentation part 24.0388793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1494 0.1494 free energy = -0.497923631190E+03 energy without entropy= -0.497864230258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6230690E-01 (-0.3261339E-01) number of electron 319.9999985 magnetization augmentation part 24.3017037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5107 0.9254 0.0960 free energy = -0.497861324295E+03 energy without entropy= -0.497840494697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5089187E-02 (-0.1695763E-02) number of electron 319.9999985 magnetization augmentation part 24.2972360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6011 0.0980 0.9539 0.7513 free energy = -0.497856235108E+03 energy without entropy= -0.497835877519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.9967833E-02 (-0.1425670E-01) number of electron 319.9999985 magnetization augmentation part 24.2848049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 2.1750 0.9354 0.0979 0.1878 free energy = -0.497866202941E+03 energy without entropy= -0.497842119077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1624017E-01 (-0.8238367E-03) number of electron 319.9999985 magnetization augmentation part 24.2820468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8865 2.2855 0.9154 0.9154 0.0979 0.2180 free energy = -0.497849962773E+03 energy without entropy= -0.497822557963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.7785243E-03 (-0.5225188E-02) number of electron 319.9999985 magnetization augmentation part 24.2669923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8371 2.2873 0.9111 0.9111 0.5846 0.0979 0.2305 free energy = -0.497849184249E+03 energy without entropy= -0.497814947566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8872378E-03 (-0.3897147E-02) number of electron 319.9999985 magnetization augmentation part 24.2723860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8619 2.3040 1.0836 1.0836 0.8128 0.0979 0.4145 0.2365 free energy = -0.497848297011E+03 energy without entropy= -0.497815532869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8870881E-03 (-0.5313031E-03) number of electron 319.9999985 magnetization augmentation part 24.2722010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 2.3319 1.3989 1.3989 0.9202 0.9202 0.0979 0.3748 0.2378 free energy = -0.497847409923E+03 energy without entropy= -0.497813906790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7403552E-05 (-0.1133694E-04) number of electron 319.9999985 magnetization augmentation part 24.2690889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 2.4356 1.5366 1.5366 0.9475 0.9475 0.8021 0.0979 0.3840 0.2376 free energy = -0.497847402519E+03 energy without entropy= -0.497812495813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1643850E-04 (-0.4037920E-05) number of electron 319.9999985 magnetization augmentation part 24.2695047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 2.2750 2.2750 1.3317 1.3317 0.9484 0.9484 0.8425 0.0979 0.3816 0.2376 free energy = -0.497847386081E+03 energy without entropy= -0.497812632741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1720400E-05 (-0.1090474E-04) number of electron 319.9999985 magnetization augmentation part 24.2696716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 2.4629 2.0785 1.4791 1.4791 0.0979 0.9110 0.9110 0.9368 0.7797 0.2376 0.3815 free energy = -0.497847384360E+03 energy without entropy= -0.497812699489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1392273E-05 (-0.7119279E-06) number of electron 319.9999985 magnetization augmentation part 24.2696716 magnetization free energy = -0.497847385753E+03 energy without entropy= -0.497812718047E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3943 2 -41.3942 3 -44.7059 4 -44.7059 5 -99.6030 6 -96.1527 7 -99.6030 8 -96.1521 9 -79.4949 10 -75.8901 11 -79.4948 12 -75.8905 13 -79.4666 14 -75.5942 15 -79.4666 16 -75.5935 17 -78.9156 18 -76.2138 19 -78.9156 20 -76.2137 21 -79.2756 22 -76.1164 23 -79.2756 24 -76.1159 25 -78.1713 26 -77.0335 27 -78.1713 28 -77.0335 29 -78.4063 30 -76.4268 31 -78.4063 32 -76.4268 33 -77.2703 34 -77.3005 35 -77.2704 36 -77.3005 37 -80.3305 38 -81.5718 39 -80.3305 40 -81.5718 41 -80.3719 42 -81.0518 43 -80.3719 44 -81.0518 45 -81.5672 46 -79.8089 47 -81.5672 48 -79.8089 49 -42.1183 50 -39.8479 51 -42.1183 52 -39.8479 53 -41.8675 54 -40.2633 55 -41.8674 56 -40.2632 57 -42.0594 58 -39.5487 59 -42.0594 60 -39.5488 61 -42.1270 62 -39.8255 63 -42.1270 64 -39.8256 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0.509E+02 0.377E-12 0.374E-12 -.444E-11 0.193E+02 -.823E+02 -.507E+02 0.691E-02 -.679E-02 -.233E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11095 -0.07886 15.19616 0.057940 -0.032235 -0.020985 3.49428 4.87144 15.19616 0.057940 -0.032235 -0.020985 6.78971 9.08977 21.07095 0.017542 -0.027445 0.195697 3.18448 4.13948 21.07095 0.017542 -0.027445 0.195697 3.18225 8.09419 18.55728 0.054848 0.273321 0.081446 3.91595 1.80422 12.49139 0.120477 -0.016023 0.009538 6.78749 3.14389 18.55728 0.054848 0.273321 0.081446 0.31072 6.75452 12.49139 0.120477 -0.016023 0.009538 0.80893 2.29002 18.70634 0.069790 -0.271999 0.092502 6.54892 7.84830 12.27206 0.078020 -0.099975 -0.025598 4.41416 7.24032 18.70634 0.069790 -0.271999 0.092502 2.94369 2.89801 12.27206 0.078020 -0.099975 -0.025598 3.07493 8.91675 19.83981 -0.049745 0.010602 0.189764 3.95048 0.82589 11.42200 -0.044778 0.042157 0.108716 6.68017 3.96646 19.83981 -0.049745 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1.97177 14.81077 0.106628 -0.153927 -0.265869 4.10578 2.86167 15.78321 -0.033787 0.176643 -0.125094 3.06437 6.92207 14.81077 0.106628 -0.153927 -0.265869 1.05073 0.51025 20.49604 -0.145617 0.052022 0.029765 1.05520 8.06080 22.25337 0.124504 -0.200382 0.294581 4.65597 5.46055 20.49604 -0.145617 0.052022 0.029765 4.66043 3.11050 22.25337 0.124504 -0.200382 0.294581 1.51115 5.25236 20.76573 0.092048 0.146210 -0.057316 1.98541 2.57394 21.99455 -0.023840 0.034073 0.010737 5.11638 0.30207 20.76573 0.092048 0.146210 -0.057316 5.59064 7.52423 21.99455 -0.023840 0.034073 0.010737 3.13759 5.32290 23.06238 -0.000199 -0.024687 -0.039873 3.25956 2.93967 19.48358 0.014159 0.070232 0.033729 6.74282 0.37261 23.06238 -0.000199 -0.024687 -0.039873 6.86479 7.88996 19.48358 0.014159 0.070232 0.033729 1.27807 1.28975 17.19392 -0.014286 0.057711 -0.045627 5.71618 8.59086 13.42095 0.089170 0.001048 -0.057469 4.88331 6.24004 17.19392 -0.014286 0.057711 -0.045627 2.11095 3.64057 13.42095 0.089170 0.001048 -0.057469 2.21929 0.23727 16.51800 -0.027565 0.025541 0.014226 4.66373 9.66634 14.05552 0.117139 0.159160 -0.059811 5.82453 5.18756 16.51800 -0.027565 0.025541 0.014226 1.05850 4.71604 14.05552 0.117139 0.159160 -0.059811 1.48394 4.45506 16.93986 -0.002205 0.051192 -0.148401 5.73529 5.39109 13.79201 0.073474 -0.076799 -0.050074 5.08917 9.40536 16.93986 -0.002205 0.051192 -0.148401 2.13005 0.44079 13.79201 0.073474 -0.076799 -0.050074 2.11361 5.82065 17.32852 -0.018291 0.038857 -0.034234 5.05544 4.06849 13.17428 -0.039979 -0.021020 0.063374 5.71885 0.87036 17.32852 -0.018291 0.038857 -0.034234 1.45021 9.01878 13.17428 -0.039979 -0.021020 0.063374 1.45319 7.71386 15.53599 -0.018911 0.075222 0.143302 6.14024 2.06753 13.91928 -0.009492 -0.002661 0.101825 5.05842 2.76357 15.53599 -0.018911 0.075222 0.143302 2.53500 7.01783 13.91928 -0.009492 -0.002661 0.101825 0.08153 7.19204 15.10623 0.042328 -0.133060 0.058999 0.32074 2.40698 14.61603 -0.172331 0.087444 0.193455 3.68676 2.24175 15.10623 0.042328 -0.133060 0.058999 3.92597 7.35728 14.61603 -0.172331 0.087444 0.193455 0.83529 1.18200 19.74227 0.048230 -0.054115 0.037797 0.72395 7.19038 22.55554 -0.010358 0.062576 -0.147051 4.44053 6.13230 19.74227 0.048230 -0.054115 0.037797 4.32919 2.24009 22.55554 -0.010358 0.062576 -0.147051 1.81244 9.85174 20.13228 0.205536 -0.086728 0.021928 2.02885 7.99545 22.29757 -0.055616 0.065784 -0.327057 5.41767 4.90145 20.13228 0.205536 -0.086728 0.021928 5.63409 3.04516 22.29757 -0.055616 0.065784 -0.327057 0.71094 4.74155 20.39941 -0.017711 -0.004416 -0.181934 1.11277 2.80251 22.36570 0.037801 0.041349 0.060022 4.31617 -0.20874 20.39941 -0.017711 -0.004416 -0.181934 4.71801 7.75281 22.36570 0.037801 0.041349 0.060022 1.62598 6.01258 20.14913 -0.010114 0.012982 -0.153463 1.78618 1.76415 21.42798 -0.054318 0.049517 -0.034940 5.23122 1.06228 20.14913 -0.010114 0.012982 -0.153463 5.39142 6.71444 21.42798 -0.054318 0.049517 -0.034940 2.40744 4.99828 23.62781 0.049971 0.061566 0.005463 2.43204 2.81874 18.95239 -0.011069 0.039688 -0.019116 6.01267 0.04798 23.62781 0.049971 0.061566 0.005463 6.03727 7.76903 18.95239 -0.011069 0.039688 -0.019116 0.35196 0.11681 23.53482 -0.094420 -0.027272 -0.031358 0.44508 7.77681 18.88970 0.004213 -0.054759 -0.006741 3.95720 5.06711 23.53482 -0.094420 -0.027272 -0.031358 4.05031 2.82652 18.88970 0.004213 -0.054759 -0.006741 ----------------------------------------------------------------------------------- total drift: 0.054394 -0.017499 -0.020315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.9052124732 eV energy without entropy= -502.8705447672 energy(sigma->0) = -502.88787862 d Force = 0.6654931E-01[ 0.478E-01, 0.853E-01] d Energy = 0.6647100E-01 0.783E-04 d Force = 0.4262808E+02[ 0.431E+02, 0.421E+02] d Ewald = 0.4262960E+02-0.153E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066471 1 .order -0.066549 -0.085298 -0.047800 (g-gl).g = 0.243E+00 g.g = 0.347E+00 gl.gl = 0.307E+00 g(Force) = 0.347E+00 g(Stress)= 0.000E+00 ortho = 0.192E-01 gamma = 0.79177 trial = 0.23557 opt step = 0.53586 (harmonic = 0.53586) maximal distance =0.04292719 next E = -502.935758 (d E = -0.09702) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3179780E-01 (-0.3976215E+01) number of electron 319.9999984 magnetization augmentation part 24.2600368 magnetization free energy = -0.497815586557E+03 energy without entropy= -0.497788580008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1545270E+00 (-0.8071391E-01) number of electron 319.9999985 magnetization augmentation part 24.0073201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1813 0.1813 free energy = -0.497970113577E+03 energy without entropy= -0.497913034323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7240065E-01 (-0.4676117E-01) number of electron 319.9999984 magnetization augmentation part 24.2845767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5147 0.9161 0.1133 free energy = -0.497897712926E+03 energy without entropy= -0.497876911716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8499749E-02 (-0.1794932E-02) number of electron 319.9999984 magnetization augmentation part 24.2774232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7993 0.1162 0.9522 1.3294 free energy = -0.497889213177E+03 energy without entropy= -0.497868824334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1529467E-01 (-0.1659478E-01) number of electron 319.9999984 magnetization augmentation part 24.2592167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 2.2027 0.9377 0.1162 0.2456 free energy = -0.497904507848E+03 energy without entropy= -0.497878904394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2419444E-01 (-0.1194977E-02) number of electron 319.9999984 magnetization augmentation part 24.2696825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9021 2.2899 0.8839 0.8839 0.1162 0.3368 free energy = -0.497880313408E+03 energy without entropy= -0.497857766096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1164672E-03 (-0.9069068E-02) number of electron 319.9999984 magnetization augmentation part 24.2444995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 2.3144 0.9140 0.9140 0.1162 0.4366 0.4366 free energy = -0.497880429875E+03 energy without entropy= -0.497847791240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9280568E-04 (-0.1408659E-01) number of electron 319.9999984 magnetization augmentation part 24.2545468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 2.3362 1.0851 1.0851 0.8152 0.1162 0.3170 0.3170 free energy = -0.497880337069E+03 energy without entropy= -0.497851278060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3737984E-02 (-0.2425467E-03) number of electron 319.9999984 magnetization augmentation part 24.2573862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 2.3636 1.3505 1.3505 0.8430 0.8430 0.1162 0.3337 0.3337 free energy = -0.497876599085E+03 energy without entropy= -0.497846711386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1112755E-02 (-0.3140485E-03) number of electron 319.9999984 magnetization augmentation part 24.2492242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 2.3725 1.5888 1.5888 0.8805 0.8805 0.8155 0.1162 0.3333 0.3333 free energy = -0.497875486331E+03 energy without entropy= -0.497841193055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2496909E-05 (-0.2000627E-04) number of electron 319.9999984 magnetization augmentation part 24.2492476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 2.1637 2.1637 1.5028 1.1354 0.8122 0.8122 0.8269 0.1162 0.3333 0.3333 free energy = -0.497875488827E+03 energy without entropy= -0.497841172455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5688595E-05 (-0.8368098E-06) number of electron 319.9999984 magnetization augmentation part 24.2492476 magnetization free energy = -0.497875494516E+03 energy without entropy= 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----------------------------------------------------------------------------------------------- -.165E+02 0.899E+02 0.566E+02 0.426E-12 -.347E-12 0.272E-12 0.165E+02 -.899E+02 -.545E+02 0.342E-01 -.181E-01 -.205E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11444 -0.07768 15.19900 0.086524 -0.068995 -0.082031 3.49079 4.87262 15.19900 0.086524 -0.068995 -0.082031 6.79238 9.09535 21.07492 -0.006328 -0.040809 0.206679 3.18714 4.14506 21.07492 -0.006328 -0.040809 0.206679 3.17983 8.09191 18.56456 0.024072 0.095845 0.199515 3.91336 1.80108 12.49497 -0.149129 0.225779 0.025779 6.78507 3.14162 18.56456 0.024072 0.095845 0.199515 0.30813 6.75137 12.49497 -0.149129 0.225779 0.025779 0.81330 2.29011 18.70449 -0.092061 -0.149482 0.032106 6.54217 7.84710 12.27599 0.129990 -0.147715 -0.003874 4.41853 7.24040 18.70449 -0.092061 -0.149482 0.032106 2.93694 2.89681 12.27599 0.129990 -0.147715 -0.003874 3.07318 8.90255 19.85826 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9.76277 13.80112 -0.039656 0.328839 0.068119 0.51482 7.81319 15.77817 0.323937 0.162593 -0.159623 6.67331 1.97054 14.80019 0.383179 -0.074602 -0.086953 4.12005 2.86290 15.77817 0.323937 0.162593 -0.159623 3.06807 6.92083 14.80019 0.383179 -0.074602 -0.086953 1.04807 0.51574 20.49778 0.157827 -0.176320 -0.077519 1.05635 8.07158 22.27743 0.324030 -0.340377 0.278258 4.65330 5.46604 20.49778 0.157827 -0.176320 -0.077519 4.66159 3.12128 22.27743 0.324030 -0.340377 0.278258 1.51794 5.25758 20.76059 -0.137933 0.223974 -0.322730 1.98454 2.58058 21.99383 -0.022914 0.032893 0.026610 5.12318 0.30729 20.76059 -0.137933 0.223974 -0.322730 5.58977 7.53088 21.99383 -0.022914 0.032893 0.026610 3.13533 5.33016 23.06521 0.053494 -0.030368 -0.051035 3.25846 2.94988 19.48113 0.158435 0.082342 0.099662 6.74056 0.37986 23.06521 0.053494 -0.030368 -0.051035 6.86370 7.90017 19.48113 0.158435 0.082342 0.099662 1.27395 1.29611 17.19670 0.012405 0.001672 -0.165884 5.71653 8.58847 13.42320 0.095622 0.010570 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15.11244 0.023222 -0.145770 0.012928 0.33230 2.40425 14.61424 -0.352508 0.012741 0.196460 3.69400 2.23861 15.11244 0.023222 -0.145770 0.012928 3.93753 7.35454 14.61424 -0.352508 0.012741 0.196460 0.84049 1.18417 19.74050 0.028971 -0.045439 0.039927 0.73734 7.18179 22.54222 -0.011702 0.158103 -0.159366 4.44572 6.13447 19.74050 0.028971 -0.045439 0.039927 4.34257 2.23149 22.54222 -0.011702 0.158103 -0.159366 1.81730 9.84736 20.13608 -0.033003 0.092397 0.144340 2.03509 7.99332 22.27878 -0.256038 0.113623 -0.329309 5.42254 4.89706 20.13608 -0.033003 0.092397 0.144340 5.64033 3.04303 22.27878 -0.256038 0.113623 -0.329309 0.70913 4.73984 20.40395 0.167101 0.084404 -0.082475 1.11183 2.79985 22.37142 0.054234 0.046155 0.056197 4.31437 -0.21045 20.40395 0.167101 0.084404 -0.082475 4.71707 7.75015 22.37142 0.054234 0.046155 0.056197 1.62718 6.00697 20.11961 0.005272 -0.149521 0.012583 1.78887 1.76951 21.42941 -0.062509 0.040161 -0.048537 5.23241 1.05667 20.11961 0.005272 -0.149521 0.012583 5.39410 6.71981 21.42941 -0.062509 0.040161 -0.048537 2.40767 4.99815 23.62807 0.011214 0.053500 0.030752 2.43726 2.82858 18.94656 -0.112510 0.030859 -0.073782 6.01291 0.04786 23.62807 0.011214 0.053500 0.030752 6.04250 7.77888 18.94656 -0.112510 0.030859 -0.073782 0.35027 0.11089 23.53050 -0.105384 -0.014693 -0.035409 0.44816 7.78233 18.89294 -0.021314 -0.060484 0.002492 3.95550 5.06119 23.53050 -0.105384 -0.014693 -0.035409 4.05340 2.83204 18.89294 -0.021314 -0.060484 0.002492 ----------------------------------------------------------------------------------- total drift: 0.009141 -0.085015 -0.041278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.9337305294 eV energy without entropy= -502.8989689548 energy(sigma->0) = -502.91634974 d Force = 0.2783736E-01[-0.526E-02, 0.609E-01] d Energy = 0.2851806E-01-0.681E-03 d Force = 0.5571347E+02[ 0.565E+02, 0.550E+02] d Ewald = 0.5571768E+02-0.421E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1595761E-01 (-0.2852876E+01) number of electron 320.0000001 magnetization augmentation part 24.2705778 magnetization free energy = -0.497891446439E+03 energy without entropy= -0.497864234196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1190471E+00 (-0.5707306E-01) number of electron 320.0000002 magnetization augmentation part 24.0253270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1416 0.1416 free energy = -0.498010493519E+03 energy without entropy= -0.497951332072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6252709E-01 (-0.2978006E-01) number of electron 320.0000001 magnetization augmentation part 24.2866627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4714 0.8494 0.0933 free energy = -0.497947966424E+03 energy without entropy= -0.497927509914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8696149E-03 (-0.7559484E-02) number of electron 320.0000001 magnetization augmentation part 24.2815369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4370 0.8898 0.0953 0.3259 free energy = -0.497948836039E+03 energy without entropy= -0.497930087086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4492151E-02 (-0.1382557E-01) number of electron 320.0000001 magnetization augmentation part 24.2777694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8423 2.1728 0.9329 0.0947 0.1686 free energy = -0.497944343887E+03 energy without entropy= -0.497923751694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9505054E-02 (-0.1628331E-02) number of electron 320.0000001 magnetization augmentation part 24.2591089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 2.3414 0.9057 0.9057 0.0947 0.1693 free energy = -0.497934838834E+03 energy without entropy= -0.497902840652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1318490E-03 (-0.1942922E-03) number of electron 320.0000001 magnetization augmentation part 24.2499882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 2.3510 0.9921 0.9921 0.7818 0.0947 0.1692 free energy = -0.497934970683E+03 energy without entropy= -0.497898703520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1468990E-03 (-0.2658485E-04) number of electron 320.0000001 magnetization augmentation part 24.2559701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 2.2325 1.2063 1.2063 0.9622 0.9622 0.0947 0.1692 free energy = -0.497934823784E+03 energy without entropy= -0.497900984935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9130941E-05 (-0.9635922E-05) number of electron 320.0000001 magnetization augmentation part 24.2559701 magnetization free energy = -0.497934814653E+03 energy without entropy= -0.497901102737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm 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----------------------------------------------------------------------------------- -0.11586 -0.07777 15.19999 0.089294 -0.076627 -0.103093 3.48937 4.87253 15.19999 0.089294 -0.076627 -0.103093 6.79431 9.09901 21.08088 -0.026392 -0.035155 0.193512 3.18908 4.14872 21.08088 -0.026392 -0.035155 0.193512 3.17834 8.09155 18.57294 -0.013093 -0.047091 0.173360 3.90926 1.80191 12.49805 -0.223086 0.032504 -0.086339 6.78357 3.14125 18.57294 -0.013093 -0.047091 0.173360 0.30403 6.75221 12.49805 -0.223086 0.032504 -0.086339 0.81531 2.28804 18.70355 -0.174327 -0.023398 0.003575 6.53889 7.84408 12.27891 0.013341 -0.034662 0.002951 4.42054 7.23834 18.70355 -0.174327 -0.023398 0.003575 2.93366 2.89379 12.27891 0.013341 -0.034662 0.002951 3.07092 8.89180 19.87401 -0.031792 0.000098 0.078239 3.93685 0.83103 11.42715 -0.039842 -0.125311 -0.039329 6.67616 3.94150 19.87401 -0.031792 0.000098 0.078239 0.33162 5.78132 11.42715 -0.039842 -0.125311 -0.039329 3.31867 8.96258 17.41926 -0.122116 -0.036245 0.125931 3.53294 1.11049 13.83721 0.184874 -0.027712 0.174169 6.92390 4.01229 17.41926 -0.122116 -0.036245 0.125931 -0.07229 6.06079 13.83721 0.184874 -0.027712 0.174169 1.98668 7.19557 18.53147 0.268565 0.131337 0.138938 5.26967 2.40088 12.73499 0.107158 0.082421 -0.107988 5.59191 2.24527 18.53147 0.268565 0.131337 0.138938 1.66444 7.35118 12.73499 0.107158 0.082421 -0.107988 1.46936 0.86229 16.34428 -0.090953 -0.157817 0.117904 5.41236 9.04135 14.28518 -0.079413 -0.194198 -0.047856 5.07459 5.81258 16.34428 -0.090953 -0.157817 0.117904 1.80713 4.09105 14.28518 -0.079413 -0.194198 -0.047856 2.33069 4.92580 16.97630 -0.048474 0.075630 0.179543 4.89157 4.81270 13.79849 0.040214 0.256485 -0.015191 5.93593 -0.02450 16.97630 -0.048474 0.075630 0.179543 1.28633 9.76300 13.79849 0.040214 0.256485 -0.015191 0.53029 7.81645 15.77206 0.118563 0.127023 -0.112999 6.68158 1.96853 14.79090 0.161983 -0.181898 0.041340 4.13552 2.86616 15.77206 0.118563 0.127023 -0.112999 3.07635 6.91883 14.79090 0.161983 -0.181898 0.041340 1.04829 0.51740 20.49800 0.250494 -0.245366 -0.066420 1.06186 8.07492 22.29968 0.184231 -0.161063 0.171375 4.65353 5.46769 20.49800 0.250494 -0.245366 -0.066420 4.66709 3.12462 22.29968 0.184231 -0.161063 0.171375 1.52114 5.26474 20.75207 -0.211407 0.122206 -0.302472 1.98355 2.58611 21.99366 -0.003277 0.010233 0.010295 5.12638 0.31445 20.75207 -0.211407 0.122206 -0.302472 5.58879 7.53640 21.99366 -0.003277 0.010233 0.010295 3.13437 5.33524 23.06664 0.008054 -0.043123 -0.080545 3.25989 2.95881 19.48069 0.074425 0.065142 0.064811 6.73960 0.38494 23.06664 0.008054 -0.043123 -0.080545 6.86512 7.90910 19.48069 0.074425 0.065142 0.064811 1.27099 1.30097 17.19644 0.009187 0.012958 -0.131406 5.71817 8.58681 13.42490 0.076989 0.024250 0.052854 4.87622 6.25126 17.19644 0.009187 0.012958 -0.131406 2.11293 3.63651 13.42490 0.076989 0.024250 0.052854 2.20026 0.23486 16.52461 -0.038230 0.058166 0.003427 4.65653 9.65273 14.05884 0.101555 0.206100 -0.046188 5.80549 5.18515 16.52461 -0.038230 0.058166 0.003427 1.05130 4.70244 14.05884 0.101555 0.206100 -0.046188 1.46704 4.45980 16.93356 0.049775 0.071362 -0.170748 5.72865 5.38353 13.78717 -0.121243 -0.184798 -0.050614 5.07228 9.41009 16.93356 0.049775 0.071362 -0.170748 2.12341 0.43324 13.78717 -0.121243 -0.184798 -0.050614 2.11271 5.81889 17.33018 0.021002 -0.126597 -0.100113 5.04681 4.05443 13.18342 -0.047137 -0.106060 -0.029093 5.71795 0.86860 17.33018 0.021002 -0.126597 -0.100113 1.44157 9.00472 13.18342 -0.047137 -0.106060 -0.029093 1.48221 7.71838 15.50027 -0.249582 0.095206 0.203623 6.15615 2.06143 13.90946 -0.079159 0.033386 -0.111048 5.08744 2.76809 15.50027 -0.249582 0.095206 0.203623 2.55092 7.01173 13.90946 -0.079159 0.033386 -0.111048 0.09460 7.18444 15.11735 0.066841 -0.096254 0.028996 0.33606 2.40235 14.61567 -0.139369 0.117909 0.111308 3.69983 2.23414 15.11735 0.066841 -0.096254 0.028996 3.94129 7.35265 14.61567 -0.139369 0.117909 0.111308 0.84485 1.18517 19.73972 0.018091 -0.045970 0.030577 0.74735 7.17751 22.52982 -0.049265 0.018177 -0.103002 4.45009 6.13547 19.73972 0.018091 -0.045970 0.030577 4.35258 2.22722 22.52982 -0.049265 0.018177 -0.103002 1.82053 9.84535 20.14102 -0.105387 0.145383 0.170092 2.03618 7.99333 22.25980 -0.107052 0.094616 -0.315856 5.42577 4.89505 20.14102 -0.105387 0.145383 0.170092 5.64142 3.04303 22.25980 -0.107052 0.094616 -0.315856 0.71014 4.73975 20.40622 0.225769 0.123968 -0.048563 1.11189 2.79849 22.37657 0.041693 0.052998 0.064111 4.31537 -0.21055 20.40622 0.225769 0.123968 -0.048563 4.71712 7.74878 22.37657 0.041693 0.052998 0.064111 1.62816 6.00057 20.09734 0.036090 -0.071799 -0.037199 1.79002 1.77417 21.42981 -0.062320 0.045784 -0.047725 5.23340 1.05028 20.09734 0.036090 -0.071799 -0.037199 5.39525 6.72446 21.42981 -0.062320 0.045784 -0.047725 2.40801 4.99882 23.62870 0.003253 0.062161 0.026370 2.43964 2.83651 18.94107 -0.046792 0.043647 -0.006320 6.01325 0.04852 23.62870 0.003253 0.062161 0.026370 6.04487 7.78680 18.94107 -0.046792 0.043647 -0.006320 0.34748 0.10619 23.52670 -0.042241 -0.024282 -0.004829 0.45020 7.78566 18.89544 0.000508 -0.063723 -0.002362 3.95271 5.05648 23.52670 -0.042241 -0.024282 -0.004829 4.05544 2.83537 18.89544 0.000508 -0.063723 -0.002362 ----------------------------------------------------------------------------------- total drift: -0.018579 -0.042962 -0.048363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.9939873453 eV energy without entropy= -502.9602754296 energy(sigma->0) = -502.97713139 d Force = 0.6060298E-01[ 0.467E-01, 0.745E-01] d Energy = 0.6025682E-01 0.346E-03 d Force = 0.4318233E+02[ 0.438E+02, 0.426E+02] d Ewald = 0.4318162E+02 0.712E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.060257 1 .order -0.060603 -0.074461 -0.046745 (g-gl).g = 0.268E+00 g.g = 0.265E+00 gl.gl = 0.347E+00 g(Force) = 0.265E+00 g(Stress)= 0.000E+00 ortho =-0.175E-01 gamma = 0.77223 trial = 0.29563 opt step = 0.95303 (harmonic = 0.79422) maximal distance =0.07174988 next E = -503.042155 (d E = -0.10842) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1916973E+00 (-0.1407580E+02) number of electron 319.9999998 magnetization augmentation part 24.2818663 magnetization free energy = -0.497743126516E+03 energy without entropy= -0.497720216058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3864393E+00 (-0.2865851E+00) number of electron 319.9999998 magnetization augmentation part 24.0150798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2933 0.2933 free energy = -0.498129565779E+03 energy without entropy= -0.498076085506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1012941E+00 (-0.9593703E-01) number of electron 319.9999998 magnetization augmentation part 24.3172327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5027 0.8253 0.1801 free energy = -0.498028271641E+03 energy without entropy= -0.498008554879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1002622E-01 (-0.2797971E-01) number of electron 319.9999998 magnetization augmentation part 24.2932399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5461 0.1901 0.8095 0.6388 free energy = -0.498018245418E+03 energy without entropy= -0.498000625408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1197414E-01 (-0.3660775E-01) number of electron 319.9999998 magnetization augmentation part 24.2870637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 2.2649 0.9167 0.1877 0.3024 free energy = -0.498006271279E+03 energy without entropy= -0.497988648786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3229178E-01 (-0.3378064E-02) number of electron 319.9999998 magnetization augmentation part 24.2746783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 2.3445 0.9779 0.8517 0.1876 0.3417 free energy = -0.497973979503E+03 energy without entropy= -0.497951744800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3261952E-02 (-0.1764227E-01) number of electron 319.9999998 magnetization augmentation part 24.2324956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8637 2.3411 0.9419 0.9419 0.1880 0.3845 0.3845 free energy = -0.497977241455E+03 energy without entropy= -0.497939669363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7603067E-02 (-0.1482677E-01) number of electron 319.9999998 magnetization augmentation part 24.2706039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 2.3118 0.9497 0.9497 0.8929 0.1879 0.4051 0.4051 free energy = -0.497969638388E+03 energy without entropy= -0.497942172148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3994798E-02 (-0.1235069E-01) number of electron 319.9999998 magnetization augmentation part 24.2548750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 2.2427 1.3176 1.3176 0.9098 0.9098 0.1879 0.3371 0.3371 free energy = -0.497973633186E+03 energy without entropy= -0.497941996021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6680038E-02 (-0.1516125E-02) number of electron 319.9999998 magnetization augmentation part 24.2502285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 2.1584 1.6034 1.6034 1.0987 0.8318 0.1879 0.5046 0.3378 0.3378 free energy = -0.497966953148E+03 energy without entropy= -0.497929423041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1789547E-04 (-0.1316533E-03) number of electron 319.9999998 magnetization augmentation part 24.2582184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 2.3592 1.6583 1.6583 1.0220 0.8329 0.8329 0.1879 0.5926 0.3373 0.3373 free energy = -0.497966935252E+03 energy without entropy= -0.497932431551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1837644E-03 (-0.7110660E-04) number of electron 319.9999998 magnetization augmentation part 24.2568216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 2.4491 1.6372 1.6372 1.0221 1.0221 0.9698 0.8474 0.1879 0.3373 0.3373 0.5140 free energy = -0.497966751488E+03 energy without entropy= -0.497931586194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5971483E-04 (-0.3441045E-04) number of electron 319.9999998 magnetization augmentation part 24.2640088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 2.5905 1.6311 1.6311 1.3424 1.3424 0.8945 0.8945 0.7244 0.1879 0.5262 0.3372 0.3372 free energy = -0.497966691773E+03 energy without entropy= -0.497934403418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.7185452E-05 (-0.1259738E-05) number of electron 319.9999998 magnetization augmentation part 24.2640088 magnetization free energy = -0.497966698959E+03 energy without entropy= -0.497933201352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4724 2 -41.4724 3 -44.8093 4 -44.8093 5 -99.8577 6 -96.0919 7 -99.8578 8 -96.0935 9 -79.6740 10 -75.8351 11 -79.6739 12 -75.8328 13 -79.7395 14 -75.4755 15 -79.7395 16 -75.4784 17 -79.2291 18 -76.1910 19 -79.2291 20 -76.1915 21 -79.4539 22 -76.1461 23 -79.4539 24 -76.1472 25 -78.3072 26 -77.0601 27 -78.3072 28 -77.0600 29 -78.6056 30 -76.4021 31 -78.6056 32 -76.4021 33 -77.3330 34 -77.4615 35 -77.3330 36 -77.4615 37 -80.3897 38 -81.5949 39 -80.3897 40 -81.5949 41 -80.3847 42 -81.1115 43 -80.3847 44 -81.1115 45 -81.5924 46 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-.333E+02 0.599E+01 -.160E+02 0.394E+02 -.713E+01 0.115E+02 -.612E+01 0.106E+01 0.441E+01 -.185E-03 -.945E-04 -.799E-02 ----------------------------------------------------------------------------------------------- -.160E+02 0.107E+03 0.675E+02 -.105E-11 0.720E-12 0.833E-12 0.160E+02 -.107E+03 -.658E+02 0.390E-02 -.123E-01 -.178E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11902 -0.07797 15.20220 0.099005 -0.090871 -0.156356 3.48622 4.87233 15.20220 0.099005 -0.090871 -0.156356 6.79862 9.10715 21.09414 -0.074654 -0.013973 0.164288 3.19338 4.15685 21.09414 -0.074654 -0.013973 0.164288 3.17501 8.09074 18.59157 -0.082455 -0.345582 0.110519 3.90015 1.80376 12.50492 -0.417759 -0.415557 -0.316999 6.78024 3.14045 18.59157 -0.082455 -0.345582 0.110519 0.29492 6.75405 12.50492 -0.417759 -0.415557 -0.316999 0.81978 2.28344 18.70145 -0.355926 0.261125 -0.053029 6.53160 7.83737 12.28542 -0.264041 0.254042 -0.000125 4.42501 7.23374 18.70145 -0.355926 0.261125 -0.053029 2.92637 2.88708 12.28542 -0.264041 0.254042 -0.000125 3.06590 8.86789 19.90903 0.038755 0.007911 -0.017797 3.92314 0.83360 11.43099 -0.036402 -0.133824 -0.017952 6.67113 3.91759 19.90903 0.038755 0.007911 -0.017797 0.31791 5.78390 11.43099 -0.036402 -0.133824 -0.017952 3.29355 8.98195 17.44612 -0.068355 -0.219651 0.351020 3.52942 1.10806 13.83911 0.100454 -0.110494 0.339917 6.89879 4.03165 17.44612 -0.068355 -0.219651 0.351020 -0.07582 6.05836 13.83911 0.100454 -0.110494 0.339917 1.98758 7.17639 18.55131 0.445412 0.338847 0.088244 5.24863 2.39699 12.73609 0.631881 0.311284 -0.003326 5.59281 2.22610 18.55131 0.445412 0.338847 0.088244 1.64340 7.34729 12.73609 0.631881 0.311284 -0.003326 1.46575 0.87320 16.34621 -0.222091 -0.095553 -0.012980 5.40686 9.03306 14.29529 -0.047499 -0.223947 -0.212581 5.07099 5.82350 16.34621 -0.222091 -0.095553 -0.012980 1.80162 4.08277 14.29529 -0.047499 -0.223947 -0.212581 2.31871 4.92491 16.96692 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-0.133390 6.86830 7.92897 19.47970 -0.116257 0.048393 -0.023249 1.26440 1.31177 17.19586 0.000820 0.038958 -0.054974 5.72179 8.58310 13.42867 0.031439 0.052514 0.170492 4.86964 6.26207 17.19586 0.000820 0.038958 -0.054974 2.11656 3.63281 13.42867 0.031439 0.052514 0.170492 2.18013 0.23437 16.53070 0.092214 -0.035595 0.041546 4.65119 9.64345 14.06103 0.134189 0.198362 -0.023894 5.78537 5.18466 16.53070 0.092214 -0.035595 0.041546 1.04595 4.69315 14.06103 0.134189 0.198362 -0.023894 1.45149 4.46549 16.92452 0.076492 0.089869 -0.181390 5.72049 5.37278 13.78147 -0.175270 -0.162697 -0.034769 5.05673 9.41578 16.92452 0.076492 0.089869 -0.181390 2.11526 0.42248 13.78147 -0.175270 -0.162697 -0.034769 2.11255 5.81386 17.32955 -0.016092 0.000454 -0.046722 5.03814 4.03761 13.19057 -0.111616 0.080010 0.104127 5.71778 0.86357 17.32955 -0.016092 0.000454 -0.046722 1.43291 8.98790 13.19057 -0.111616 0.080010 0.104127 1.50327 7.72471 15.47032 0.035475 0.059854 0.107587 6.16991 2.05595 13.89896 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5.98635 20.04783 0.097084 0.059622 -0.110909 1.79257 1.78451 21.43070 -0.061546 0.060411 -0.042773 5.23559 1.03605 20.04783 0.097084 0.059622 -0.110909 5.39781 6.73481 21.43070 -0.061546 0.060411 -0.042773 2.40876 5.00030 23.63011 -0.022567 0.083504 0.019566 2.44491 2.85413 18.92888 0.095551 0.072722 0.144123 6.01400 0.05001 23.63011 -0.022567 0.083504 0.019566 6.05014 7.80442 18.92888 0.095551 0.072722 0.144123 0.34127 0.09572 23.51827 0.088203 -0.040719 0.057751 0.45474 7.79307 18.90099 0.041816 -0.070817 -0.007998 3.94650 5.04601 23.51827 0.088203 -0.040719 0.057751 4.05997 2.84278 18.90099 0.041816 -0.070817 -0.007998 ----------------------------------------------------------------------------------- total drift: 0.003781 -0.064137 -0.068141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.0286246757 eV energy without entropy= -502.9951270695 energy(sigma->0) = -503.01187587 d Force = 0.3585632E-01[-0.322E-01, 0.104E+00] d Energy = 0.3463733E-01 0.122E-02 d Force = 0.1002349E+03[ 0.103E+03, 0.973E+02] d Ewald = 0.1002396E+03-0.472E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2085435E-01 (-0.1986624E+01) number of electron 319.9999993 magnetization augmentation part 24.2705610 magnetization free energy = -0.497987546122E+03 energy without entropy= -0.497959734030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6295339E-01 (-0.3867126E-01) number of electron 319.9999993 magnetization augmentation part 24.1071135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1726 0.1726 free energy = -0.498050499515E+03 energy without entropy= -0.497986750585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2154214E-01 (-0.2601717E-02) number of electron 319.9999993 magnetization augmentation part 24.2911878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4800 0.8542 0.1058 free energy = -0.498028957373E+03 energy without entropy= -0.498008334031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9674146E-03 (-0.4067981E-02) number of electron 319.9999993 magnetization augmentation part 24.2863392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4170 0.8645 0.1099 0.2767 free energy = -0.498027989958E+03 energy without entropy= -0.498008739173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2275590E-02 (-0.9074882E-02) number of electron 319.9999993 magnetization augmentation part 24.2838872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7632 1.8081 0.9943 0.1078 0.1425 free energy = -0.498025714368E+03 energy without entropy= -0.498005370766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7004881E-02 (-0.1072265E-02) number of electron 319.9999993 magnetization augmentation part 24.2639365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 2.3194 0.9220 0.9220 0.1076 0.1439 free energy = -0.498018709487E+03 energy without entropy= -0.497987064952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4105177E-03 (-0.1612711E-03) number of electron 319.9999993 magnetization augmentation part 24.2506741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8076 2.3051 0.8986 0.8986 0.4917 0.1077 0.1437 free energy = -0.498019120005E+03 energy without entropy= -0.497981791296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3336993E-03 (-0.1619271E-04) number of electron 319.9999993 magnetization augmentation part 24.2594961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 2.4587 1.1425 1.1425 0.9351 0.9351 0.1077 0.1438 free energy = -0.498018786305E+03 energy without entropy= -0.497984790446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7079083E-04 (-0.5105040E-05) number of electron 319.9999993 magnetization augmentation part 24.2562727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 2.5216 1.4440 1.4440 0.9821 0.8385 0.8385 0.1077 0.1438 free energy = -0.498018857096E+03 energy without entropy= -0.497983653238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1025838E-03 (-0.3417813E-05) number of electron 319.9999993 magnetization augmentation part 24.2622461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 2.4797 1.6854 1.0551 1.0551 0.9245 0.9245 0.9412 0.1077 0.1438 free energy = -0.498018754512E+03 energy without entropy= -0.497985849893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3213892E-05 (-0.2034773E-05) number of electron 319.9999993 magnetization augmentation part 24.2622461 magnetization free energy = -0.498018757726E+03 energy without entropy= -0.497986117964E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4722 2 -41.4722 3 -44.8438 4 -44.8438 5 -99.8707 6 -96.0848 7 -99.8707 8 -96.0845 9 -79.6962 10 -75.8323 11 -79.6962 12 -75.8319 13 -79.7305 14 -75.4844 15 -79.7305 16 -75.4850 17 -79.2364 18 -76.1778 19 -79.2364 20 -76.1777 21 -79.4878 22 -76.1136 23 -79.4878 24 -76.1138 25 -78.3167 26 -77.0565 27 -78.3167 28 -77.0566 29 -78.6326 30 -76.3948 31 -78.6326 32 -76.3948 33 -77.3366 34 -77.4516 35 -77.3367 36 -77.4514 37 -80.4123 38 -81.5985 39 -80.4123 40 -81.5985 41 -80.3978 42 -81.1344 43 -80.3979 44 -81.1345 45 -81.6133 46 -79.9509 47 -81.6133 48 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-.754E+01 0.117E+02 -.611E+01 0.110E+01 0.437E+01 -.209E-03 -.212E-04 -.180E-02 ----------------------------------------------------------------------------------------------- -.169E+02 0.109E+03 0.678E+02 0.142E-13 0.331E-12 0.351E-11 0.168E+02 -.109E+03 -.674E+02 -.234E-02 -.337E-02 -.458E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11948 -0.07872 15.20188 0.098131 -0.091562 -0.170337 3.48575 4.87157 15.20188 0.098131 -0.091562 -0.170337 6.79970 9.11015 21.10044 -0.092422 -0.003681 0.137472 3.19447 4.15986 21.10044 -0.092422 -0.003681 0.137472 3.17312 8.08785 18.59951 -0.033406 -0.182985 0.131799 3.89355 1.80135 12.50516 -0.245704 -0.285029 -0.172182 6.77835 3.13755 18.59951 -0.033406 -0.182985 0.131799 0.28831 6.75165 12.50516 -0.245704 -0.285029 -0.172182 0.81882 2.28364 18.70025 -0.299207 0.244827 -0.037486 6.52684 7.83671 12.28790 -0.275817 0.243220 0.003961 4.42406 7.23393 18.70025 -0.299207 0.244827 -0.037486 2.92161 2.88641 12.28790 -0.275817 0.243220 0.003961 3.06427 8.85882 19.92227 0.067325 -0.028782 -0.059231 3.91763 0.83358 11.43233 -0.038207 -0.200019 -0.081175 6.66950 3.90852 19.92227 0.067325 -0.028782 -0.059231 0.31240 5.78388 11.43233 -0.038207 -0.200019 -0.081175 3.28345 8.98770 17.45900 -0.062238 -0.254461 0.384471 3.52882 1.10631 13.84238 0.083759 -0.111509 0.298439 6.88869 4.03740 17.45900 -0.062238 -0.254461 0.384471 -0.07641 6.05660 13.84238 0.083759 -0.111509 0.298439 1.99125 7.17161 18.55955 0.314652 0.251730 0.062305 5.24533 2.39784 12.73648 0.514372 0.261869 -0.028599 5.59649 2.22131 18.55955 0.314652 0.251730 0.062305 1.64009 7.34813 12.73648 0.514372 0.261869 -0.028599 1.46271 0.87665 16.34685 -0.201477 -0.118123 -0.040816 5.40440 9.02822 14.29756 -0.077074 -0.178858 -0.174400 5.06795 5.82695 16.34685 -0.201477 -0.118123 -0.040816 1.79916 4.07793 14.29756 -0.077074 -0.178858 -0.174400 2.31385 4.92407 16.96455 0.013824 -0.099945 0.143985 4.86978 4.81403 13.78889 0.168402 0.012465 -0.212412 5.91909 -0.02622 16.96455 0.013824 -0.099945 0.143985 1.26454 9.76433 13.78889 0.168402 0.012465 -0.212412 0.57527 7.82677 15.75298 -0.377902 0.031526 0.004069 6.70427 1.95901 14.76482 -0.251413 -0.363611 0.308257 4.18050 2.87648 15.75298 -0.377902 0.031526 0.004069 3.09903 6.90930 14.76482 -0.251413 -0.363611 0.308257 1.05236 0.51958 20.49828 0.328164 -0.262011 -0.017062 1.07967 8.08506 22.36806 0.120562 -0.103415 -0.048569 4.65760 5.46988 20.49828 0.328164 -0.262011 -0.017062 4.68490 3.13476 22.36806 0.120562 -0.103415 -0.048569 1.52807 5.28573 20.72424 -0.272426 -0.094035 -0.168225 1.98076 2.60284 21.99305 0.008365 -0.027867 -0.002682 5.13331 0.33544 20.72424 -0.272426 -0.094035 -0.168225 5.58600 7.55314 21.99305 0.008365 -0.027867 -0.002682 3.13079 5.35034 23.07001 -0.043818 -0.108183 -0.111700 3.26340 2.98663 19.47916 -0.086131 0.037792 -0.041618 6.73603 0.40004 23.07001 -0.043818 -0.108183 -0.111700 6.86864 7.93692 19.47916 -0.086131 0.037792 -0.041618 1.26189 1.31619 17.19523 -0.006776 0.051751 -0.023870 5.72341 8.58208 13.43139 0.027959 0.026939 0.137419 4.86713 6.26649 17.19523 -0.006776 0.051751 -0.023870 2.11818 3.63179 13.43139 0.027959 0.026939 0.137419 2.17314 0.23391 16.53334 0.090935 -0.029636 0.045460 4.65015 9.64139 14.06169 0.156773 0.179803 -0.017446 5.77837 5.18421 16.53334 0.090935 -0.029636 0.045460 1.04491 4.69109 14.06169 0.156773 0.179803 -0.017446 1.44613 4.46833 16.91970 0.036375 0.071819 -0.180807 5.71606 5.36745 13.77904 -0.112720 -0.105314 -0.029323 5.05136 9.41863 16.91970 0.036375 0.071819 -0.180807 2.11083 0.41716 13.77904 -0.112720 -0.105314 -0.029323 2.11237 5.81195 17.32896 -0.031336 0.043605 -0.031280 5.03400 4.03178 13.19408 -0.112661 0.086924 0.100330 5.71760 0.86165 17.32896 -0.031336 0.043605 -0.031280 1.42876 8.98208 13.19408 -0.112661 0.086924 0.100330 1.51158 7.72757 15.45968 0.059612 0.051435 0.094667 6.17467 2.05435 13.89323 -0.069358 0.061199 -0.233203 5.11681 2.77727 15.45968 0.059612 0.051435 0.094667 2.56943 7.00464 13.89323 -0.069358 0.061199 -0.233203 0.11387 7.17097 15.13299 0.187570 0.047905 0.051268 0.35027 2.39930 14.61959 0.220837 0.296544 -0.057695 3.71911 2.22067 15.13299 0.187570 0.047905 0.051268 3.95551 7.34959 14.61959 0.220837 0.296544 -0.057695 0.85821 1.18789 19.73743 0.005848 -0.082610 0.034899 0.77730 7.16346 22.49144 -0.090115 -0.047237 -0.033228 4.46345 6.13819 19.73743 0.005848 -0.082610 0.034899 4.38253 2.21316 22.49144 -0.090115 -0.047237 -0.033228 1.82847 9.84114 20.15790 -0.165777 0.192585 0.167774 2.03936 7.99419 22.19930 -0.055382 0.134378 -0.276152 5.43370 4.89085 20.15790 -0.165777 0.192585 0.167774 5.64459 3.04390 22.19930 -0.055382 0.134378 -0.276152 0.71599 4.74114 20.41342 0.274601 0.176443 -0.007940 1.11218 2.79482 22.39303 0.035738 0.068989 0.073194 4.32122 -0.20916 20.41342 0.274601 0.176443 -0.007940 4.71742 7.74511 22.39303 0.035738 0.068989 0.073194 1.63192 5.98136 20.02810 0.101378 0.062940 -0.103823 1.79309 1.78891 21.43072 -0.057939 0.057935 -0.044868 5.23715 1.03106 20.02810 0.101378 0.062940 -0.103823 5.39832 6.73921 21.43072 -0.057939 0.057935 -0.044868 2.40888 5.00149 23.63080 -0.034288 0.093160 0.016728 2.44764 2.86140 18.92530 0.092039 0.076057 0.154416 6.01411 0.05120 23.63080 -0.034288 0.093160 0.016728 6.05287 7.81170 18.92530 0.092039 0.076057 0.154416 0.33956 0.09142 23.51548 0.069456 -0.021066 0.040204 0.45678 7.79537 18.90306 0.016922 -0.063900 0.015012 3.94479 5.04171 23.51548 0.069456 -0.021066 0.040204 4.06202 2.84508 18.90306 0.016922 -0.063900 0.015012 ----------------------------------------------------------------------------------- total drift: -0.018061 -0.115209 -0.069085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.0817342478 eV energy without entropy= -503.0490944859 energy(sigma->0) = -503.06541437 d Force = 0.5295385E-01[ 0.451E-01, 0.608E-01] d Energy = 0.5310957E-01-0.156E-03 d Force = 0.3951585E+02[ 0.400E+02, 0.391E+02] d Ewald = 0.3951654E+02-0.698E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053110 1 .order -0.052954 -0.060798 -0.045109 (g-gl).g = 0.430E+00 g.g = 0.471E+00 gl.gl = 0.265E+00 g(Force) = 0.471E+00 g(Stress)= 0.000E+00 ortho =-0.490E-01 gamma = 1.61838 trial = 0.15511 opt step = 0.52614 (harmonic = 0.60109) maximal distance =0.06405227 next E = -503.137818 (d E = -0.10919) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1363073E+00 (-0.1135752E+02) number of electron 319.9999995 magnetization augmentation part 24.2653389 magnetization free energy = -0.497882447244E+03 energy without entropy= -0.497857971330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2580573E+00 (-0.2257665E+00) number of electron 319.9999995 magnetization augmentation part 24.0543451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3167 0.3167 free energy = -0.498140504568E+03 energy without entropy= -0.498077945830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2690804E-01 (-0.5255207E-01) number of electron 319.9999995 magnetization augmentation part 24.3084575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5376 0.8916 0.1836 free energy = -0.498113596530E+03 energy without entropy= -0.498092639317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1777498E-01 (-0.4366259E-02) number of electron 319.9999995 magnetization augmentation part 24.2843258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7657 0.1945 1.0513 1.0513 free energy = -0.498095821551E+03 energy without entropy= -0.498075923077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1950667E-01 (-0.3181395E-01) number of electron 319.9999995 magnetization augmentation part 24.2781197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 1.8403 0.9676 0.1935 0.3252 free energy = -0.498115328219E+03 energy without entropy= -0.498097680878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3015114E-01 (-0.1546120E-02) number of electron 319.9999995 magnetization augmentation part 24.2773940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 2.1802 0.1937 0.9281 0.6180 0.6180 free energy = -0.498085177077E+03 energy without entropy= -0.498067405042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3526425E-02 (-0.2317793E-01) number of electron 319.9999995 magnetization augmentation part 24.2730486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 2.2446 0.9353 0.9353 0.1937 0.4616 0.4616 free energy = -0.498081650652E+03 energy without entropy= -0.498061837340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1245955E-01 (-0.1806584E-02) number of electron 319.9999995 magnetization augmentation part 24.2750040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 2.2779 1.0679 1.0679 0.1937 0.6551 0.4604 0.4604 free energy = -0.498069191099E+03 energy without entropy= -0.498046814926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6114373E-02 (-0.2804541E-02) number of electron 319.9999995 magnetization augmentation part 24.2396630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 2.3175 1.1076 1.1076 0.8377 0.7267 0.1937 0.4335 0.4335 free energy = -0.498075305472E+03 energy without entropy= -0.498041503526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5753178E-02 (-0.8674291E-02) number of electron 319.9999995 magnetization augmentation part 24.2746570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 2.3810 1.3270 1.3270 0.8804 0.8804 0.1937 0.4976 0.4197 0.4197 free energy = -0.498069552294E+03 energy without entropy= -0.498046966822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1710801E-02 (-0.6216182E-03) number of electron 319.9999995 magnetization augmentation part 24.2714771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 2.5159 1.5293 1.1491 1.1491 1.1430 0.1937 0.6225 0.6225 0.4088 0.4088 free energy = -0.498067841493E+03 energy without entropy= -0.498043015387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4086604E-04 (-0.5219783E-03) number of electron 319.9999995 magnetization augmentation part 24.2591637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 2.5625 1.7453 1.2323 1.2323 1.0137 0.6589 0.6589 0.1937 0.4143 0.4143 0.3444 free energy = -0.498067800627E+03 energy without entropy= -0.498037619616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7469102E-03 (-0.2490564E-03) number of electron 319.9999995 magnetization augmentation part 24.2608403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 2.3969 2.3969 1.2290 1.2290 0.9639 0.9639 0.1937 0.4160 0.4160 0.6486 0.6486 0.4705 free energy = -0.498067053717E+03 energy without entropy= -0.498036839323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4457733E-04 (-0.9690548E-05) number of electron 319.9999995 magnetization augmentation part 24.2588878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 2.8593 2.4791 1.3948 1.3948 1.0024 1.0024 0.1937 0.4151 0.4151 0.7753 0.6788 0.6788 0.4045 free energy = -0.498067098294E+03 energy without entropy= -0.498036159833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5720781E-04 (-0.3871416E-04) number of electron 319.9999995 magnetization augmentation part 24.2577763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0960 3.0429 2.5944 1.6038 1.2797 1.0635 1.0635 0.9672 0.9672 0.1937 0.4152 0.4152 0.6616 0.6616 0.4144 free energy = -0.498067041086E+03 energy without entropy= -0.498035541258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1962519E-04 (-0.4530975E-05) number of electron 319.9999995 magnetization augmentation part 24.2590021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0895 3.2597 2.5235 1.4042 1.4042 1.1001 1.1001 1.0943 1.0943 0.1937 0.4152 0.4152 0.6590 0.6590 0.6087 0.4111 free energy = -0.498067060712E+03 energy without entropy= -0.498036080933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2426532E-05 (-0.1418413E-05) number of electron 319.9999995 magnetization augmentation part 24.2590021 magnetization free energy = -0.498067058285E+03 energy without entropy= -0.498035674760E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4701 2 -41.4701 3 -44.9208 4 -44.9208 5 -99.8969 6 -96.0651 7 -99.8969 8 -96.0660 9 -79.7436 10 -75.8284 11 -79.7437 12 -75.8276 13 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-0.200425 3.48464 4.86977 15.20109 0.092004 -0.095910 -0.200425 6.80230 9.11734 21.11549 -0.141732 0.025781 0.071873 3.19706 4.16704 21.11549 -0.141732 0.025781 0.071873 3.16860 8.08093 18.61851 0.092307 0.211873 0.189558 3.87775 1.79560 12.50576 0.154475 0.023393 0.187838 6.77384 3.13063 18.61851 0.092307 0.211873 0.189558 0.27251 6.74590 12.50576 0.154475 0.023393 0.187838 0.81654 2.28411 18.69739 -0.164882 0.205164 0.003002 6.51546 7.83513 12.29385 -0.310527 0.217351 0.001641 4.42177 7.23441 18.69739 -0.164882 0.205164 0.003002 2.91023 2.88483 12.29385 -0.310527 0.217351 0.001641 3.06037 8.83712 19.95393 0.120767 -0.112116 -0.144861 3.90446 0.83353 11.43552 -0.052274 -0.375661 -0.249836 6.66561 3.88683 19.95393 0.120767 -0.112116 -0.144861 0.29922 5.78383 11.43552 -0.052274 -0.375661 -0.249836 3.25929 9.00145 17.48981 -0.027030 -0.366677 0.462937 3.52740 1.10211 13.85019 0.052797 -0.120558 0.196438 6.86453 4.05116 17.48981 -0.027030 -0.366677 0.462937 -0.07783 6.05240 13.85019 0.052797 -0.120558 0.196438 2.00004 7.16016 18.57926 -0.031512 0.034050 -0.014300 5.23742 2.39986 12.73742 0.257899 0.147034 -0.091143 5.60528 2.20986 18.57926 -0.031512 0.034050 -0.014300 1.63219 7.35015 12.73742 0.257899 0.147034 -0.091143 1.45544 0.88491 16.34839 -0.149696 -0.194790 -0.124701 5.39852 9.01665 14.30299 -0.130103 -0.054186 -0.093993 5.06067 5.83520 16.34839 -0.149696 -0.194790 -0.124701 1.79328 4.06635 14.30299 -0.130103 -0.054186 -0.093993 2.30224 4.92206 16.95885 0.150978 -0.165483 0.108246 4.85830 4.81601 13.77992 0.036112 -0.168623 -0.245304 5.90748 -0.02824 16.95885 0.150978 -0.165483 0.108246 1.25307 9.76631 13.77992 0.036112 -0.168623 -0.245304 0.60055 7.83413 15.73983 -0.494132 0.009068 0.120100 6.71450 1.94687 14.75182 0.011458 -0.119353 0.275638 4.20579 2.88384 15.73983 -0.494132 0.009068 0.120100 3.10927 6.89716 14.75182 0.011458 -0.119353 0.275638 1.06091 0.51599 20.49779 0.008994 0.065872 0.081151 1.09302 8.09155 22.41323 0.330528 -0.506403 -0.275009 4.66615 5.46629 20.49779 0.008994 0.065872 0.081151 4.69825 3.14126 22.41323 0.330528 -0.506403 -0.275009 1.52763 5.29784 20.70296 0.006308 0.046971 -0.065804 1.97933 2.61348 21.99251 -0.045482 -0.027239 0.028150 5.13287 0.34755 20.70296 0.006308 0.046971 -0.065804 5.58457 7.56378 21.99251 -0.045482 -0.027239 0.028150 3.12735 5.35943 23.07051 0.064343 -0.213962 -0.050947 3.26422 3.00564 19.47784 0.000195 0.004033 -0.085117 6.73258 0.40913 23.07051 0.064343 -0.213962 -0.050947 6.86945 7.95593 19.47784 0.000195 0.004033 -0.085117 1.25590 1.32676 17.19373 -0.025958 0.081387 0.049726 5.72729 8.57964 13.43788 0.017655 -0.033023 0.061465 4.86113 6.27705 17.19373 -0.025958 0.081387 0.049726 2.12205 3.62934 13.43788 0.017655 -0.033023 0.061465 2.15641 0.23283 16.53965 0.082238 -0.012328 0.052557 4.64766 9.63645 14.06325 0.209917 0.133789 -0.001584 5.76164 5.18313 16.53965 0.082238 -0.012328 0.052557 1.04243 4.68616 14.06325 0.209917 0.133789 -0.001584 1.43329 4.47514 16.90819 -0.059508 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-0.034043 0.276070 -0.000855 1.83027 9.84180 20.17198 0.091493 0.005485 0.026060 2.04114 7.99625 22.15553 -0.340751 0.235494 -0.160233 5.43550 4.89150 20.17198 0.091493 0.005485 0.026060 5.64638 3.04595 22.15553 -0.340751 0.235494 -0.160233 0.72463 4.74499 20.41855 0.046900 0.050823 -0.090813 1.11258 2.79330 22.40498 0.088070 0.065616 0.044995 4.32986 -0.20531 20.41855 0.046900 0.050823 -0.090813 4.71782 7.74360 22.40498 0.088070 0.065616 0.044995 1.63565 5.96943 19.98089 0.105606 0.048042 -0.053529 1.79432 1.79945 21.43077 -0.049434 0.050899 -0.050542 5.24089 1.01914 19.98089 0.105606 0.048042 -0.053529 5.39955 6.74974 21.43077 -0.049434 0.050899 -0.050542 2.40916 5.00435 23.63243 -0.065355 0.115817 0.009755 2.45416 2.87880 18.91674 0.084705 0.083476 0.179664 6.01440 0.05405 23.63243 -0.065355 0.115817 0.009755 6.05940 7.82909 18.91674 0.084705 0.083476 0.179664 0.33547 0.08112 23.50881 0.016431 0.032900 -0.005503 0.46168 7.80087 18.90799 -0.048944 -0.046294 0.072799 3.94070 5.03142 23.50881 0.016431 0.032900 -0.005503 4.06691 2.85058 18.90799 -0.048944 -0.046294 0.072799 ----------------------------------------------------------------------------------- total drift: -0.007526 -0.120014 -0.011996 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.1328315821 eV energy without entropy= -503.1014480573 energy(sigma->0) = -503.11713982 d Force = 0.4929713E-01[-0.931E-02, 0.108E+00] d Energy = 0.5109733E-01-0.180E-02 d Force = 0.9815126E+02[ 0.101E+03, 0.956E+02] d Ewald = 0.9817035E+02-0.191E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4132012E-01 (-0.6123180E+00) number of electron 320.0000005 magnetization augmentation part 24.2401604 magnetization free energy = -0.498108380828E+03 energy without entropy= -0.498070716570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2440713E-01 (-0.1541700E-01) number of electron 320.0000005 magnetization augmentation part 24.2908749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 0.7487 free energy = -0.498132787956E+03 energy without entropy= -0.498112074537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1438868E-01 (-0.2500371E-02) number of electron 320.0000005 magnetization augmentation part 24.2522471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 1.2360 0.5472 free energy = -0.498118399279E+03 energy without entropy= -0.498086323114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2882024E-01 (-0.2252343E-01) number of electron 320.0000005 magnetization augmentation part 24.2118414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7518 1.5738 0.5184 0.1632 free energy = -0.498147219515E+03 energy without entropy= -0.498107931963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2292284E-01 (-0.1656538E-02) number of electron 320.0000005 magnetization augmentation part 24.2814952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7982 1.8433 0.8740 0.2377 0.2377 free energy = -0.498124296679E+03 energy without entropy= -0.498104416700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5782530E-02 (-0.1117212E-02) number of electron 320.0000005 magnetization augmentation part 24.2312848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 2.2909 0.8112 0.8112 0.2114 0.2114 free energy = -0.498118514149E+03 energy without entropy= -0.498077808773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1338710E-03 (-0.2794312E-03) number of electron 320.0000005 magnetization augmentation part 24.2736907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8698 2.4038 0.8571 0.8571 0.6771 0.2119 0.2119 free energy = -0.498118380278E+03 energy without entropy= -0.498094512508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9222433E-03 (-0.3638467E-03) number of electron 320.0000005 magnetization augmentation part 24.2676282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 2.4573 1.0365 1.0365 0.6469 0.6469 0.2130 0.2130 free energy = -0.498117458035E+03 energy without entropy= -0.498090483609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2052780E-03 (-0.1148573E-03) number of electron 320.0000005 magnetization augmentation part 24.2523384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9359 2.3904 1.2968 1.2968 0.9868 0.5450 0.5450 0.2132 0.2132 free energy = -0.498117252757E+03 energy without entropy= -0.498083534324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1255082E-03 (-0.3768478E-04) number of electron 320.0000005 magnetization augmentation part 24.2594125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 2.4446 1.7174 1.2219 0.9377 0.7765 0.5553 0.5553 0.2132 0.2132 free energy = -0.498117127248E+03 energy without entropy= -0.498086204481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2437207E-04 (-0.1272619E-04) number of electron 320.0000005 magnetization augmentation part 24.2564990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0022 2.4330 2.1111 1.1609 1.1609 0.9463 0.2132 0.2132 0.6971 0.5429 0.5429 free energy = -0.498117151620E+03 energy without entropy= -0.498085021982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2065522E-04 (-0.4888120E-05) number of electron 320.0000005 magnetization augmentation part 24.2590290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 2.2461 2.2461 1.3572 1.3572 0.8956 0.8956 0.2132 0.2132 0.7351 0.5456 0.5456 free energy = -0.498117130965E+03 energy without entropy= -0.498086037808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3284513E-05 (-0.8137399E-06) number of electron 320.0000005 magnetization augmentation part 24.2590290 magnetization free energy = -0.498117134250E+03 energy without entropy= -0.498086269288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4638 2 -41.4638 3 -44.9437 4 -44.9437 5 -99.8835 6 -96.0778 7 -99.8836 8 -96.0781 9 -79.7296 10 -75.8242 11 -79.7296 12 -75.8240 13 -79.7152 14 -75.4981 15 -79.7152 16 -75.4983 17 -79.2538 18 -76.1600 19 -79.2538 20 -76.1600 21 -79.5346 22 -76.0466 23 -79.5346 24 -76.0467 25 -78.3314 26 -77.0446 27 -78.3314 28 -77.0446 29 -78.6836 30 -76.3829 31 -78.6836 32 -76.3830 33 -77.3436 34 -77.4130 35 -77.3436 36 -77.4130 37 -80.4818 38 -81.6029 39 -80.4818 40 -81.6029 41 -80.4216 42 -81.2005 43 -80.4216 44 -81.2005 45 -81.6789 46 -80.0060 47 -81.6789 48 -80.0060 49 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-.162E+02 0.394E+02 -.880E+01 0.120E+02 -.613E+01 0.122E+01 0.429E+01 -.266E-04 -.247E-04 0.133E-02 ----------------------------------------------------------------------------------------------- -.179E+02 0.115E+03 0.710E+02 0.853E-13 0.156E-12 -.204E-11 0.178E+02 -.115E+03 -.713E+02 0.559E-03 0.502E-02 0.361E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11979 -0.08193 15.19873 0.072044 -0.095228 -0.182632 3.48545 4.86837 15.19873 0.072044 -0.095228 -0.182632 6.80122 9.11896 21.11910 -0.140562 0.022315 0.044433 3.19598 4.16867 21.11910 -0.140562 0.022315 0.044433 3.16878 8.08198 18.62415 -0.008337 -0.020620 0.251483 3.87650 1.79479 12.50795 0.092843 0.000962 -0.016796 6.77401 3.13168 18.62415 -0.008337 -0.020620 0.251483 0.27127 6.74508 12.50795 0.092843 0.000962 -0.016796 0.81428 2.28647 18.69688 -0.049025 0.130380 0.037535 6.50990 7.83723 12.29497 -0.132772 0.020932 0.040456 4.41952 7.23677 18.69688 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4.85656 4.81452 13.77553 0.004937 -0.017599 -0.129590 5.90698 -0.03044 16.95899 0.082336 -0.079364 0.144800 1.25133 9.76481 13.77553 0.004937 -0.017599 -0.129590 0.59981 7.83561 15.73870 -0.176410 0.042596 0.097704 6.71654 1.94328 14.75244 -0.005648 -0.029593 0.108409 4.20505 2.88531 15.73870 -0.176410 0.042596 0.097704 3.11131 6.89357 14.75244 -0.005648 -0.029593 0.108409 1.06261 0.51605 20.49859 -0.004102 0.065162 0.103551 1.09917 8.08717 22.41863 0.108072 -0.252575 -0.263118 4.66784 5.46634 20.49859 -0.004102 0.065162 0.103551 4.70441 3.13687 22.41863 0.108072 -0.252575 -0.263118 1.52762 5.30063 20.69825 0.061361 0.062310 -0.037091 1.97857 2.61517 21.99272 -0.004787 -0.021433 0.020498 5.13286 0.35033 20.69825 0.061361 0.062310 -0.037091 5.58380 7.56547 21.99272 -0.004787 -0.021433 0.020498 3.12742 5.35876 23.07004 0.038632 -0.211202 -0.068534 3.26437 3.00923 19.47666 0.040061 0.032197 0.023576 6.73265 0.40846 23.07004 0.038632 -0.211202 -0.068534 6.86961 7.95953 19.47666 0.040061 0.032197 0.023576 1.25449 1.32963 17.19399 -0.013773 0.034724 -0.047881 5.72821 8.57882 13.43977 0.018080 -0.060812 0.006494 4.85972 6.27993 17.19399 -0.013773 0.034724 -0.047881 2.12297 3.62852 13.43977 0.018080 -0.060812 0.006494 2.15419 0.23249 16.54141 0.050284 0.016778 0.040356 4.64952 9.63701 14.06353 0.171667 0.147741 -0.019661 5.75943 5.18279 16.54141 0.050284 0.016778 0.040356 1.04429 4.68672 14.06353 0.171667 0.147741 -0.019661 1.43024 4.47674 16.90404 -0.016237 0.040516 -0.178126 5.70398 5.35270 13.77196 0.040488 0.021663 -0.022908 5.03547 9.42703 16.90404 -0.016237 0.040516 -0.178126 2.09875 0.40241 13.77196 0.040488 0.021663 -0.022908 2.11112 5.80810 17.32734 -0.036028 0.047077 -0.033014 5.02093 4.01650 13.20509 -0.075172 -0.006926 -0.015408 5.71635 0.85781 17.32734 -0.036028 0.047077 -0.033014 1.41569 8.96680 13.20509 -0.075172 -0.006926 -0.015408 1.53636 7.73601 15.43020 -0.120880 0.051919 0.151126 6.18735 2.05033 13.87436 -0.022876 0.024258 -0.109547 5.14160 2.78571 15.43020 -0.120880 0.051919 0.151126 2.58212 7.00063 13.87436 -0.022876 0.024258 -0.109547 0.13415 7.16197 15.14647 0.139404 0.031791 -0.049896 0.36584 2.40387 14.62113 -0.163167 0.069011 -0.019903 3.73939 2.21167 15.14647 0.139404 0.031791 -0.049896 3.97107 7.35417 14.62113 -0.163167 0.069011 -0.019903 0.86898 1.18745 19.73678 0.027370 -0.147004 0.064546 0.79876 7.15362 22.46074 -0.068631 0.077475 0.014294 4.47422 6.13775 19.73678 0.027370 -0.147004 0.064546 4.40400 2.20333 22.46074 -0.068631 0.077475 0.014294 1.83161 9.84198 20.17489 0.106679 -0.009319 0.016874 2.03771 7.99924 22.14558 -0.104460 0.187018 -0.213533 5.43685 4.89169 20.17489 0.106679 -0.009319 0.016874 5.64294 3.04894 22.14558 -0.104460 0.187018 -0.213533 0.72676 4.74627 20.41850 0.008229 0.029725 -0.104425 1.11363 2.79374 22.40771 0.058300 0.067808 0.057456 4.33200 -0.20403 20.41850 0.008229 0.029725 -0.104425 4.71887 7.74404 22.40771 0.058300 0.067808 0.057456 1.63752 5.96774 19.97148 0.107299 0.052417 -0.052652 1.79400 1.80198 21.43022 -0.053167 0.042627 -0.052591 5.24275 1.01744 19.97148 0.107299 0.052417 -0.052652 5.39924 6.75227 21.43022 -0.053167 0.042627 -0.052591 2.40849 5.00616 23.63285 -0.057384 0.118804 0.008350 2.45632 2.88297 18.91713 0.010241 0.071847 0.118255 6.01373 0.05586 23.63285 -0.057384 0.118804 0.008350 6.06155 7.83327 18.91713 0.010241 0.071847 0.118255 0.33488 0.07957 23.50751 0.039745 0.022786 0.012837 0.46205 7.80139 18.90972 -0.010665 -0.055051 0.044153 3.94012 5.02986 23.50751 0.039745 0.022786 0.012837 4.06729 2.85109 18.90972 -0.010665 -0.055051 0.044153 ----------------------------------------------------------------------------------- total drift: -0.061217 -0.068094 -0.024434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.1841726429 eV energy without entropy= -503.1533076808 energy(sigma->0) = -503.16874016 d Force = 0.5129895E-01[ 0.352E-01, 0.674E-01] d Energy = 0.5134106E-01-0.421E-04 d Force = 0.1612539E+02[ 0.161E+02, 0.161E+02] d Ewald = 0.1612498E+02 0.417E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.051341 1 .order -0.051299 -0.067430 -0.035168 (g-gl).g = 0.142E+00 g.g = 0.302E+00 gl.gl = 0.471E+00 g(Force) = 0.302E+00 g(Stress)= 0.000E+00 ortho =-0.251E-01 gamma = 0.30231 trial = 0.22931 opt step = 0.47928 (harmonic = 0.47928) maximal distance =0.02273698 next E = -503.203298 (d E = -0.07047) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7992701E-02 (-0.7269905E+00) number of electron 320.0000011 magnetization augmentation part 24.2395205 magnetization free energy = -0.498125123666E+03 energy without entropy= -0.498087274292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2725756E-01 (-0.1823526E-01) number of electron 320.0000011 magnetization augmentation part 24.2922712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 0.7645 free energy = -0.498152381223E+03 energy without entropy= -0.498131644275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1587059E-01 (-0.2532289E-02) number of electron 320.0000011 magnetization augmentation part 24.2602773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 1.3528 0.6621 free energy = -0.498136510630E+03 energy without entropy= -0.498107508378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.4300512E-01 (-0.1757817E-01) number of electron 320.0000011 magnetization augmentation part 24.1476243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 1.5776 0.5909 0.0979 free energy = -0.498179515746E+03 energy without entropy= -0.498133806885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3851751E-01 (-0.1072846E-02) number of electron 320.0000011 magnetization augmentation part 24.2787836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7596 1.7833 0.8607 0.2615 0.1330 free energy = -0.498140998233E+03 energy without entropy= -0.498120990628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8251707E-02 (-0.2457282E-02) number of electron 320.0000011 magnetization augmentation part 24.1597282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7932 2.2459 0.7895 0.6765 0.1271 0.1271 free energy = -0.498149249940E+03 energy without entropy= -0.498091725382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1335260E-01 (-0.6964126E-03) number of electron 320.0000011 magnetization augmentation part 24.2715397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8440 2.4002 0.8878 0.8878 0.6363 0.1260 0.1260 free energy = -0.498135897344E+03 energy without entropy= -0.498110666458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3356976E-03 (-0.8355995E-04) number of electron 320.0000011 magnetization augmentation part 24.2637803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 2.3778 1.0493 1.0493 0.6548 0.6548 0.1259 0.1259 free energy = -0.498135561646E+03 energy without entropy= -0.498106822780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2782120E-04 (-0.7459686E-05) number of electron 320.0000011 magnetization augmentation part 24.2632699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 2.3414 1.2808 1.2808 0.8814 0.6968 0.6968 0.1259 0.1259 free energy = -0.498135533825E+03 energy without entropy= -0.498106267195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2074320E-04 (-0.2527063E-05) number of electron 320.0000011 magnetization augmentation part 24.2583289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 2.4478 1.9690 0.9768 0.9768 0.9417 0.6787 0.6787 0.1259 0.1259 free energy = -0.498135513082E+03 energy without entropy= -0.498104151843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2085901E-05 (-0.1586770E-05) number of electron 320.0000011 magnetization augmentation part 24.2583289 magnetization free energy = -0.498135510996E+03 energy without entropy= -0.498104559164E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4571 2 -41.4571 3 -44.9687 4 -44.9687 5 -99.8688 6 -96.0910 7 -99.8688 8 -96.0912 9 -79.7142 10 -75.8187 11 -79.7143 12 -75.8190 13 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-.309E-03 0.656E-03 0.363E+02 0.649E+01 -.143E+02 -.428E+02 -.743E+01 0.997E+01 0.645E+01 0.985E+00 0.440E+01 0.992E-04 -.991E-04 -.523E-02 -.685E+02 0.175E+02 -.220E+03 0.756E+02 -.202E+02 0.224E+03 -.694E+01 0.269E+01 -.352E+01 0.991E-03 -.213E-03 0.130E-03 -.334E+02 0.780E+01 -.163E+02 0.396E+02 -.913E+01 0.120E+02 -.617E+01 0.125E+01 0.429E+01 -.117E-03 -.312E-04 -.526E-02 -.685E+02 0.175E+02 -.220E+03 0.756E+02 -.202E+02 0.224E+03 -.694E+01 0.269E+01 -.352E+01 0.991E-03 -.208E-03 0.130E-03 -.334E+02 0.780E+01 -.163E+02 0.396E+02 -.913E+01 0.120E+02 -.617E+01 0.125E+01 0.429E+01 -.118E-03 0.834E-05 -.509E-02 ----------------------------------------------------------------------------------------------- -.173E+02 0.116E+03 0.731E+02 0.242E-12 -.410E-12 -.360E-11 0.172E+02 -.116E+03 -.718E+02 0.131E-01 -.506E-02 -.133E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11890 -0.08345 15.19615 0.049446 -0.092230 -0.165868 3.48633 4.86684 15.19615 0.049446 -0.092230 -0.165868 6.80004 9.12074 21.12303 -0.139011 0.022167 0.017178 3.19480 4.17044 21.12303 -0.139011 0.022167 0.017178 3.16897 8.08312 18.63031 -0.120303 -0.282814 0.325195 3.87515 1.79390 12.51033 0.026674 -0.020181 -0.223179 6.77421 3.13283 18.63031 -0.120303 -0.282814 0.325195 0.26991 6.74419 12.51033 0.026674 -0.020181 -0.223179 0.81183 2.28904 18.69634 0.073265 0.051769 0.073034 6.50384 7.83953 12.29620 0.060766 -0.172452 0.074142 4.41706 7.23934 18.69634 0.073265 0.051769 0.073034 2.89860 2.88924 12.29620 0.060766 -0.172452 0.074142 3.06164 8.82606 19.96295 0.085089 0.051388 0.113904 3.89810 0.82483 11.43099 -0.053042 0.059575 0.229604 6.66688 3.87577 19.96295 0.085089 0.051388 0.113904 0.29287 5.77512 11.43099 -0.053042 0.059575 0.229604 3.24923 8.99834 17.51255 0.003252 0.100177 -0.023107 3.52807 1.09768 13.85778 0.102479 -0.033699 0.046609 6.85447 4.04805 17.51255 0.003252 0.100177 -0.023107 -0.07717 6.04798 13.85778 0.102479 -0.033699 0.046609 2.00275 7.15647 18.58663 -0.089455 0.027151 0.015250 5.24030 2.40405 12.73568 0.031028 0.007247 -0.100329 5.60798 2.20618 18.58663 -0.089455 0.027151 0.015250 1.63506 7.35434 12.73568 0.031028 0.007247 -0.100329 1.44914 0.88363 16.34610 -0.075421 -0.168389 0.121535 5.39322 9.01087 14.30293 -0.061860 -0.034644 0.081765 5.05437 5.83392 16.34610 -0.075421 -0.168389 0.121535 1.78798 4.06058 14.30293 -0.061860 -0.034644 0.081765 2.30120 4.91745 16.95913 0.005944 0.013592 0.181269 4.85466 4.81289 13.77075 -0.025800 0.149880 0.003287 5.90644 -0.03285 16.95913 0.005944 0.013592 0.181269 1.24942 9.76318 13.77075 -0.025800 0.149880 0.003287 0.59900 7.83722 15.73747 0.153727 0.085199 0.074225 6.71877 1.93936 14.75311 -0.019707 0.074313 -0.070566 4.20424 2.88692 15.73747 0.153727 0.085199 0.074225 3.11353 6.88966 14.75311 -0.019707 0.074313 -0.070566 1.06446 0.51611 20.49947 -0.018523 0.063513 0.131459 1.10588 8.08238 22.42451 -0.103291 0.023256 -0.218881 4.66969 5.46641 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-0.141629 0.025777 1.83308 9.84218 20.17808 0.122434 -0.024790 0.006702 2.03396 8.00249 22.13473 0.147072 0.139794 -0.279709 5.43832 4.89188 20.17808 0.122434 -0.024790 0.006702 5.63920 3.05220 22.13473 0.147072 0.139794 -0.279709 0.72909 4.74766 20.41845 -0.035367 0.006845 -0.119334 1.11477 2.79423 22.41069 0.023136 0.071728 0.072225 4.33432 -0.20263 20.41845 -0.035367 0.006845 -0.119334 4.72001 7.74452 22.41069 0.023136 0.071728 0.072225 1.63955 5.96589 19.96122 0.108183 0.057006 -0.050174 1.79366 1.80474 21.42962 -0.058180 0.034104 -0.054964 5.24479 1.01559 19.96122 0.108183 0.057006 -0.050174 5.39889 6.75503 21.42962 -0.058180 0.034104 -0.054964 2.40776 5.00814 23.63330 -0.052259 0.121605 0.007692 2.45867 2.88752 18.91756 -0.073842 0.059535 0.049630 6.01300 0.05784 23.63330 -0.052259 0.121605 0.007692 6.06390 7.83782 18.91756 -0.073842 0.059535 0.049630 0.33425 0.07787 23.50608 0.065740 0.012120 0.033498 0.46246 7.80195 18.91160 0.029683 -0.064424 0.013087 3.93948 5.02816 23.50608 0.065740 0.012120 0.033498 4.06769 2.85166 18.91160 0.029683 -0.064424 0.013087 ----------------------------------------------------------------------------------- total drift: -0.027020 -0.066426 -0.013094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2039839593 eV energy without entropy= -503.1730321279 energy(sigma->0) = -503.18850804 d Force = 0.1990694E-01[ 0.148E-02, 0.383E-01] d Energy = 0.1981132E-01 0.956E-04 d Force = 0.1757918E+02[ 0.176E+02, 0.176E+02] d Ewald = 0.1757865E+02 0.534E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3120950E-01 (-0.2924611E+00) number of electron 320.0000013 magnetization augmentation part 24.2639886 magnetization free energy = -0.498166722584E+03 energy without entropy= -0.498138743166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8454132E-02 (-0.6845257E-02) number of electron 320.0000013 magnetization augmentation part 24.2181921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4784 0.4784 free energy = -0.498175176716E+03 energy without entropy= -0.498130659931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3670151E-02 (-0.8792484E-03) number of electron 320.0000013 magnetization augmentation part 24.2841685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5862 0.9478 0.2247 free energy = -0.498178846868E+03 energy without entropy= -0.498158133372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4447415E-02 (-0.2626337E-03) number of electron 320.0000013 magnetization augmentation part 24.2783287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.2576 1.0144 1.6526 free energy = -0.498174399452E+03 energy without entropy= -0.498153081084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4050922E-03 (-0.3653038E-03) number of electron 320.0000013 magnetization augmentation part 24.2228108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8605 1.7972 1.0450 0.2999 0.2999 free energy = -0.498173994360E+03 energy without entropy= -0.498131041123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1436735E-02 (-0.1395608E-02) number of electron 320.0000013 magnetization augmentation part 24.2551761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 1.9420 1.0688 0.4779 0.2828 0.0942 free energy = -0.498172557625E+03 energy without entropy= -0.498141305237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7869756E-03 (-0.4932044E-03) number of electron 320.0000013 magnetization augmentation part 24.2691661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 2.1664 1.0119 0.5770 0.5770 0.2816 0.0954 free energy = -0.498171770649E+03 energy without entropy= -0.498145789486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3048546E-03 (-0.1282432E-04) number of electron 320.0000013 magnetization augmentation part 24.2614406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 2.5088 1.0844 1.0844 0.9399 0.4055 0.2883 0.0952 free energy = -0.498171465795E+03 energy without entropy= -0.498142024656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1011833E-03 (-0.3636620E-05) number of electron 320.0000013 magnetization augmentation part 24.2537814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 2.5725 1.6159 1.6159 0.9846 0.6829 0.4555 0.2863 0.0952 free energy = -0.498171566978E+03 energy without entropy= -0.498138791344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1066495E-03 (-0.3205483E-05) number of electron 320.0000013 magnetization augmentation part 24.2583915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 2.6061 2.0189 1.2089 1.0335 0.8655 0.8655 0.4461 0.2864 0.0952 free energy = -0.498171460328E+03 energy without entropy= -0.498140577240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7488659E-05 (-0.1962708E-05) number of electron 320.0000013 magnetization augmentation part 24.2583915 magnetization free energy = -0.498171452840E+03 energy without entropy= -0.498140966659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4344 2 -41.4344 3 -44.9691 4 -44.9691 5 -99.8544 6 -96.0900 7 -99.8544 8 -96.0900 9 -79.7057 10 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-.220E-03 0.137E-02 0.363E+02 0.650E+01 -.143E+02 -.427E+02 -.742E+01 0.997E+01 0.644E+01 0.977E+00 0.439E+01 0.132E-03 -.911E-04 -.647E-02 -.686E+02 0.173E+02 -.220E+03 0.756E+02 -.200E+02 0.224E+03 -.694E+01 0.267E+01 -.353E+01 0.125E-02 -.185E-03 0.707E-03 -.333E+02 0.804E+01 -.162E+02 0.395E+02 -.939E+01 0.119E+02 -.616E+01 0.127E+01 0.429E+01 -.886E-04 -.474E-04 -.654E-02 -.686E+02 0.173E+02 -.220E+03 0.756E+02 -.200E+02 0.224E+03 -.694E+01 0.267E+01 -.353E+01 0.125E-02 -.186E-03 0.707E-03 -.333E+02 0.804E+01 -.162E+02 0.395E+02 -.939E+01 0.119E+02 -.616E+01 0.127E+01 0.429E+01 -.879E-04 -.554E-04 -.657E-02 ----------------------------------------------------------------------------------------------- -.178E+02 0.114E+03 0.734E+02 -.156E-12 -.435E-12 -.118E-11 0.177E+02 -.114E+03 -.717E+02 0.539E-02 -.154E-01 -.177E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11775 -0.08553 15.19250 0.029883 -0.072913 -0.127987 3.48748 4.86476 15.19250 0.029883 -0.072913 -0.127987 6.79751 9.12201 21.12542 -0.120321 0.020450 0.004759 3.19228 4.17172 21.12542 -0.120321 0.020450 0.004759 3.16746 8.07994 18.63807 -0.045292 -0.061139 -0.018348 3.87476 1.79314 12.50864 0.032055 0.025021 -0.032479 6.77269 3.12964 18.63807 -0.045292 -0.061139 -0.018348 0.26953 6.74343 12.50864 0.032055 0.025021 -0.032479 0.81147 2.29115 18.69702 0.115946 -0.028205 0.119365 6.50132 7.83847 12.29788 0.089731 -0.195747 0.066162 4.41670 7.24145 18.69702 0.115946 -0.028205 0.119365 2.89609 2.88818 12.29788 0.089731 -0.195747 0.066162 3.06315 8.82358 19.96707 0.051312 0.073356 0.235363 3.89557 0.82314 11.43279 -0.043273 0.017649 0.160339 6.66839 3.87329 19.96707 0.051312 0.073356 0.235363 0.29033 5.77343 11.43279 -0.043273 0.017649 0.160339 3.24639 8.99880 17.51875 -0.015614 0.005932 0.105239 3.52964 1.09596 13.86059 0.130609 0.020784 -0.039761 6.85163 4.04851 17.51875 -0.015614 0.005932 0.105239 -0.07559 6.04626 13.86059 0.130609 0.020784 -0.039761 2.00232 7.15578 18.58894 -0.141193 -0.040406 0.062693 5.24154 2.40534 12.73383 -0.043534 -0.017724 -0.118044 5.60755 2.20549 18.58894 -0.141193 -0.040406 0.062693 1.63630 7.35564 12.73383 -0.043534 -0.017724 -0.118044 1.44632 0.88099 16.34709 -0.083092 -0.156602 0.072960 5.39086 9.00875 14.30402 -0.003115 -0.061229 0.060739 5.05155 5.83129 16.34709 -0.083092 -0.156602 0.072960 1.78563 4.05846 14.30402 -0.003115 -0.061229 0.060739 2.30098 4.91631 16.96166 0.002452 -0.010973 0.157557 4.85327 4.81401 13.76816 -0.028609 0.086971 -0.041919 5.90622 -0.03399 16.96166 0.002452 -0.010973 0.157557 1.24803 9.76430 13.76816 -0.028609 0.086971 -0.041919 0.60063 7.83925 15.73779 0.021307 0.055329 0.074932 6.71972 1.93822 14.75253 -0.120718 0.055115 -0.120966 4.20587 2.88895 15.73779 0.021307 0.055329 0.074932 3.11449 6.88851 14.75253 -0.120718 0.055115 -0.120966 1.06522 0.51700 20.50173 0.049288 -0.000762 0.120760 1.10817 8.08007 22.42479 -0.105909 0.079887 -0.223724 4.67046 5.46730 20.50173 0.049288 -0.000762 0.120760 4.71340 3.12977 22.42479 -0.105909 0.079887 -0.223724 1.52922 5.30635 20.69013 0.075886 0.053241 -0.034128 1.97778 2.61783 21.99319 0.025264 -0.002568 0.023411 5.13445 0.35606 20.69013 0.075886 0.053241 -0.034128 5.58301 7.56812 21.99319 0.025264 -0.002568 0.023411 3.12765 5.35477 23.06812 0.013748 -0.198138 -0.093703 3.26578 3.01605 19.47649 0.046027 0.047691 0.112954 6.73289 0.40447 23.06812 0.013748 -0.198138 -0.093703 6.87101 7.96635 19.47649 0.046027 0.047691 0.112954 1.25208 1.33428 17.19239 -0.011562 -0.003555 -0.123022 5.73000 8.57622 13.44225 -0.006579 -0.077954 -0.018943 4.85731 6.28457 17.19239 -0.011562 -0.003555 -0.123022 2.12476 3.62592 13.44225 -0.006579 -0.077954 -0.018943 2.15064 0.23258 16.54474 0.037718 0.021277 0.041052 4.65441 9.64016 14.06346 0.095269 0.173535 -0.045487 5.75588 5.18288 16.54474 0.037718 0.021277 0.041052 1.04917 4.68986 14.06346 0.095269 0.173535 -0.045487 1.42549 4.48015 16.89467 0.036615 0.055046 -0.161583 5.70194 5.34943 13.76941 0.049639 0.014365 -0.029907 5.03073 9.43045 16.89467 0.036615 0.055046 -0.161583 2.09671 0.39913 13.76941 0.049639 0.014365 -0.029907 2.10968 5.80859 17.32599 -0.007942 -0.045572 -0.071355 5.01520 4.01231 13.20766 -0.024388 -0.091270 -0.109068 5.71492 0.85829 17.32599 -0.007942 -0.045572 -0.071355 1.40997 8.96260 13.20766 -0.024388 -0.091270 -0.109068 1.53983 7.73972 15.42663 -0.217756 0.072169 0.209992 6.18992 2.05001 13.86592 0.044952 -0.010460 0.076284 5.14506 2.78943 15.42663 -0.217756 0.072169 0.209992 2.58469 7.00031 13.86592 0.044952 -0.010460 0.076284 0.14369 7.16055 15.14865 0.050626 -0.019687 -0.095494 0.36528 2.40716 14.62093 -0.165722 0.046626 0.002534 3.74892 2.21025 15.14865 0.050626 -0.019687 -0.095494 3.97052 7.35745 14.62093 -0.165722 0.046626 0.002534 0.87264 1.18303 19.73851 0.009664 -0.099165 0.020095 0.80244 7.15344 22.45291 -0.087182 -0.159205 0.016792 4.47788 6.13333 19.73851 0.009664 -0.099165 0.020095 4.40767 2.20315 22.45291 -0.087182 -0.159205 0.016792 1.83554 9.84196 20.17991 0.064577 0.008670 0.036221 2.03388 8.00617 22.12501 0.122857 0.111603 -0.273482 5.44078 4.89166 20.17991 0.064577 0.008670 0.036221 5.63912 3.05587 22.12501 0.122857 0.111603 -0.273482 0.72989 4.74852 20.41682 0.005007 0.036444 -0.104965 1.11571 2.79546 22.41330 0.036845 0.062934 0.062332 4.33512 -0.20177 20.41682 0.005007 0.036444 -0.104965 4.72095 7.74575 22.41330 0.036845 0.062934 0.062332 1.64213 5.96564 19.95491 0.104931 0.050675 -0.040318 1.79268 1.80671 21.42855 -0.063236 0.028383 -0.054021 5.24737 1.01534 19.95491 0.104931 0.050675 -0.040318 5.39792 6.75701 21.42855 -0.063236 0.028383 -0.054021 2.40665 5.01086 23.63365 -0.045704 0.116526 0.014274 2.45896 2.89082 18.91846 -0.042752 0.066361 0.067045 6.01189 0.06057 23.63365 -0.045704 0.116526 0.014274 6.06420 7.84112 18.91846 -0.042752 0.066361 0.067045 0.33479 0.07710 23.50575 0.057065 0.005239 0.038141 0.46308 7.80139 18.91281 0.024217 -0.058004 0.016708 3.94002 5.02739 23.50575 0.057065 0.005239 0.038141 4.06831 2.85110 18.91281 0.024217 -0.058004 0.016708 ----------------------------------------------------------------------------------- total drift: -0.015146 -0.072668 -0.033023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2410536211 eV energy without entropy= -503.2105674403 energy(sigma->0) = -503.22581053 d Force = 0.3702572E-01[ 0.315E-01, 0.426E-01] d Energy = 0.3706966E-01-0.439E-04 d Force = 0.6887693E+01[ 0.693E+01, 0.684E+01] d Ewald = 0.6887667E+01 0.264E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.037070 1 .order -0.037026 -0.042599 -0.031452 (g-gl).g = 0.148E+00 g.g = 0.150E+00 gl.gl = 0.302E+00 g(Force) = 0.150E+00 g(Stress)= 0.000E+00 ortho = 0.592E-02 gamma = 0.49170 trial = 0.27931 opt step = 1.06735 (harmonic = 1.06735) maximal distance =0.02966758 next E = -503.285379 (d E = -0.08140) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2910761E-02 (-0.2327837E+01) number of electron 320.0000016 magnetization augmentation part 24.2659636 magnetization free energy = -0.498174371089E+03 energy without entropy= -0.498150181094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5282237E-01 (-0.5420541E-01) number of electron 320.0000016 magnetization augmentation part 24.1790909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 0.6398 free energy = -0.498227193456E+03 energy without entropy= -0.498173931167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1422490E-01 (-0.7064363E-02) number of electron 320.0000016 magnetization augmentation part 24.2976667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 0.9829 0.3412 free energy = -0.498241418359E+03 energy without entropy= -0.498220560032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1277282E-01 (-0.2503589E-02) number of electron 320.0000016 magnetization augmentation part 24.2783579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.3996 0.9810 1.5973 free energy = -0.498228645544E+03 energy without entropy= -0.498208059104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1089010E-01 (-0.2232893E-02) number of electron 320.0000016 magnetization augmentation part 24.2689830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 1.6510 0.9762 0.3989 0.3253 free energy = -0.498217755445E+03 energy without entropy= -0.498197638706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.9446640E-03 (-0.3291480E-02) number of electron 320.0000016 magnetization augmentation part 24.2717005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 1.9403 0.9183 0.9183 0.4006 0.1272 free energy = -0.498216810781E+03 energy without entropy= -0.498196756220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4414942E-02 (-0.7822010E-03) number of electron 320.0000016 magnetization augmentation part 24.2598077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8639 2.1185 0.9921 0.7782 0.7782 0.3901 0.1262 free energy = -0.498212395839E+03 energy without entropy= -0.498185004810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1281688E-03 (-0.1199477E-03) number of electron 320.0000016 magnetization augmentation part 24.2587981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 2.3970 1.1848 1.1848 1.0795 0.9303 0.3934 0.1254 free energy = -0.498212267670E+03 energy without entropy= -0.498184220074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9229026E-04 (-0.1362586E-03) number of electron 320.0000016 magnetization augmentation part 24.2673711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0941 2.7889 1.2786 1.2786 1.0312 1.0312 0.8246 0.3940 0.1254 free energy = -0.498212359960E+03 energy without entropy= -0.498187597820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1383245E-03 (-0.2301687E-04) number of electron 320.0000016 magnetization augmentation part 24.2523412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0039 2.5601 1.2655 1.2655 1.0115 1.0115 0.7991 0.3948 0.6018 0.1254 free energy = -0.498212221636E+03 energy without entropy= -0.498180795121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8511309E-04 (-0.6866493E-05) number of electron 320.0000016 magnetization augmentation part 24.2629067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0125 2.6358 1.1626 1.1626 1.2547 1.2547 0.8094 0.8094 0.3954 0.5147 0.1254 free energy = -0.498212136523E+03 energy without entropy= -0.498185370760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2622286E-04 (-0.2136213E-05) number of electron 320.0000016 magnetization augmentation part 24.2568759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 2.6277 1.6440 1.6440 1.6281 0.9565 0.9565 1.1087 0.8396 0.1254 0.3897 0.3897 free energy = -0.498212110300E+03 energy without entropy= -0.498182572893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1418729E-04 (-0.2526207E-05) number of electron 320.0000016 magnetization augmentation part 24.2572500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 2.3056 1.9157 1.9157 1.2220 1.2220 0.9911 0.9911 1.0075 0.8173 0.1254 0.3988 0.3988 free energy = -0.498212124487E+03 energy without entropy= -0.498182604867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1360964E-04 (-0.9246304E-06) number of electron 320.0000016 magnetization augmentation part 24.2601432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 2.3170 2.1441 1.5185 1.5185 1.4217 1.0052 1.0052 0.9330 0.8477 0.7671 0.1254 0.3984 0.3984 free energy = -0.498212110878E+03 energy without entropy= -0.498183926943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3612018E-05 (-0.4402009E-06) number of electron 320.0000016 magnetization augmentation part 24.2601432 magnetization free energy = -0.498212114490E+03 energy without entropy= -0.498183626401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3664 2 -41.3664 3 -44.9646 4 -44.9646 5 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-0.020672 3.49073 4.85889 15.18220 -0.028805 -0.017860 -0.020672 6.79040 9.12560 21.13217 -0.063331 0.012777 -0.035449 3.18516 4.17531 21.13217 -0.063331 0.012777 -0.035449 3.16318 8.07096 18.65998 0.164991 0.548844 -0.979621 3.87367 1.79099 12.50385 0.054122 0.163628 0.491230 6.76842 3.12067 18.65998 0.164991 0.548844 -0.979621 0.26844 6.74129 12.50385 0.054122 0.163628 0.491230 0.81045 2.29710 18.69895 0.239485 -0.246049 0.256749 6.49423 7.83548 12.30260 0.187692 -0.257474 0.031438 4.41568 7.24740 18.69895 0.239485 -0.246049 0.256749 2.88900 2.88518 12.30260 0.187692 -0.257474 0.031438 3.06741 8.81659 19.97869 -0.034204 0.145506 0.594904 3.88842 0.81837 11.43786 -0.008373 -0.098686 -0.037295 6.67265 3.86630 19.97869 -0.034204 0.145506 0.594904 0.28318 5.76866 11.43786 -0.008373 -0.098686 -0.037295 3.23838 9.00010 17.53626 -0.076246 -0.230928 0.447624 3.53407 1.09110 13.86850 0.192498 0.167329 -0.273946 6.84362 4.04981 17.53626 -0.076246 -0.230928 0.447624 -0.07116 6.04140 13.86850 0.192498 0.167329 -0.273946 2.00110 7.15384 18.59548 -0.304785 -0.226694 0.187105 5.24504 2.40901 12.72861 -0.253868 -0.098303 -0.172030 5.60634 2.20354 18.59548 -0.304785 -0.226694 0.187105 1.63981 7.35930 12.72861 -0.253868 -0.098303 -0.172030 1.43836 0.87356 16.34986 -0.111915 -0.132297 -0.041535 5.38422 9.00277 14.30709 0.144085 -0.128182 -0.006218 5.04359 5.82385 16.34986 -0.111915 -0.132297 -0.041535 1.77899 4.05247 14.30709 0.144085 -0.128182 -0.006218 2.30037 4.91309 16.96878 -0.024259 -0.072847 0.077017 4.84934 4.81718 13.76087 -0.014621 -0.089516 -0.167799 5.90560 -0.03720 16.96878 -0.024259 -0.072847 0.077017 1.24410 9.76748 13.76087 -0.014621 -0.089516 -0.167799 0.60522 7.84498 15.73871 -0.377318 -0.030617 0.089386 6.72242 1.93498 14.75090 -0.399244 -0.008877 -0.266529 4.21046 2.89469 15.73871 -0.377318 -0.030617 0.089386 3.11719 6.88527 14.75090 -0.399244 -0.008877 -0.266529 1.06739 0.51951 20.50809 0.237806 -0.179722 0.098019 1.11464 8.07354 22.42559 -0.067905 0.212392 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2.19950 22.44571 -0.021268 -0.205400 -0.013928 1.84247 9.84132 20.18510 -0.093966 0.100237 0.116167 2.03367 8.01653 22.09756 0.023186 0.034410 -0.245060 5.44771 4.89103 20.18510 -0.093966 0.100237 0.116167 5.63891 3.06624 22.09756 0.023186 0.034410 -0.245060 0.73215 4.75095 20.41220 0.119527 0.120354 -0.066387 1.11837 2.79893 22.42066 0.078804 0.036421 0.029842 4.33738 -0.19935 20.41220 0.119527 0.120354 -0.066387 4.72360 7.74923 22.42066 0.078804 0.036421 0.029842 1.64940 5.96494 19.93710 0.095270 0.030822 -0.009783 1.78994 1.81228 21.42553 -0.077615 0.012307 -0.052088 5.25463 1.01464 19.93710 0.095270 0.030822 -0.009783 5.39517 6.76258 21.42553 -0.077615 0.012307 -0.052088 2.40354 5.01855 23.63464 -0.017019 0.106816 0.024033 2.45980 2.90014 18.92100 0.043038 0.084324 0.113886 6.00877 0.06825 23.63464 -0.017019 0.106816 0.024033 6.06504 7.85044 18.92100 0.043038 0.084324 0.113886 0.33630 0.07492 23.50482 0.030340 -0.013005 0.048209 0.46484 7.79981 18.91622 0.007079 -0.039903 0.027500 3.94154 5.02522 23.50482 0.030340 -0.013005 0.048209 4.07007 2.84952 18.91622 0.007079 -0.039903 0.027500 ----------------------------------------------------------------------------------- total drift: -0.005119 -0.053443 -0.022003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2848477998 eV energy without entropy= -503.2563597111 energy(sigma->0) = -503.27060376 d Force = 0.4424402E-01[-0.251E-03, 0.887E-01] d Energy = 0.4379418E-01 0.450E-03 d Force = 0.1993382E+02[ 0.203E+02, 0.196E+02] d Ewald = 0.1993341E+02 0.415E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1675603E-01 (-0.9311300E-01) number of electron 320.0000016 magnetization augmentation part 24.2578600 magnetization free energy = -0.498228866909E+03 energy without entropy= -0.498200455938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1675324E-02 (-0.1867936E-02) number of electron 320.0000016 magnetization augmentation part 24.2611260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 1.0010 free energy = -0.498230542233E+03 energy without entropy= -0.498203558612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3991010E-03 (-0.6668580E-04) number of electron 320.0000016 magnetization augmentation part 24.2440209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6233 1.0342 0.2124 free energy = -0.498230941334E+03 energy without entropy= -0.498197017351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4847901E-03 (-0.6284795E-04) number of electron 320.0000016 magnetization augmentation part 24.2626537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 1.8466 0.9222 0.1417 free energy = -0.498230456544E+03 energy without entropy= -0.498204159672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4331533E-03 (-0.4200508E-03) number of electron 320.0000016 magnetization augmentation part 24.2611248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 2.2075 0.9386 0.1473 0.1113 free energy = -0.498230889697E+03 energy without entropy= -0.498204314354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5122267E-03 (-0.3069790E-03) number of electron 320.0000016 magnetization augmentation part 24.2596097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8393 2.2036 0.8685 0.8685 0.1478 0.1078 free energy = -0.498230377470E+03 energy without entropy= -0.498202803853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4493304E-05 (-0.3673434E-05) number of electron 320.0000016 magnetization augmentation part 24.2596097 magnetization free energy = -0.498230372977E+03 energy without entropy= -0.498202545787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3673 2 -41.3673 3 -44.9573 4 -44.9573 5 -99.8090 6 -96.0858 7 -99.8090 8 -96.0858 9 -79.6712 10 -75.8300 11 -79.6712 12 -75.8303 13 -79.7945 14 -75.5405 15 -79.7945 16 -75.5401 17 -79.0041 18 -76.0785 19 -79.0041 20 -76.0786 21 -79.5361 22 -76.0378 23 -79.5361 24 -76.0375 25 -78.2349 26 -76.9484 27 -78.2349 28 -76.9484 29 -78.5753 30 -76.3274 31 -78.5753 32 -76.3273 33 -77.3048 34 -77.2854 35 -77.3047 36 -77.2854 37 -80.5268 38 -81.5830 39 -80.5268 40 -81.5830 41 -80.3950 42 -81.2453 43 -80.3950 44 -81.2453 45 -81.7619 46 -79.9742 47 -81.7619 48 -79.9742 49 -42.2005 50 -39.6099 51 -42.2005 52 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0.117E+02 -.613E+01 0.136E+01 0.428E+01 0.303E-03 -.129E-03 0.233E-02 ----------------------------------------------------------------------------------------------- -.191E+02 0.108E+03 0.701E+02 0.682E-12 -.362E-12 -.238E-11 0.192E+02 -.108E+03 -.710E+02 -.255E-01 -.119E-01 0.858E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11401 -0.09246 15.18037 -0.038094 -0.008568 -0.004957 3.49123 4.85783 15.18037 -0.038094 -0.008568 -0.004957 6.78902 9.12626 21.13326 -0.051060 0.013917 -0.040084 3.18378 4.17596 21.13326 -0.051060 0.013917 -0.040084 3.16283 8.07070 18.66147 0.155386 0.491599 -0.872911 3.87361 1.79100 12.50417 0.060484 0.129801 0.466659 6.76807 3.12040 18.66147 0.155386 0.491599 -0.872911 0.26838 6.74130 12.50417 0.060484 0.129801 0.466659 0.81084 2.29756 18.69988 0.225567 -0.249817 0.251222 6.49345 7.83435 12.30350 0.183109 -0.244767 0.032306 4.41607 7.24785 18.69988 0.225567 -0.249817 0.251222 2.88821 2.88406 12.30350 0.183109 -0.244767 0.032306 3.06807 8.81572 19.98210 -0.040413 0.125330 0.556645 3.88716 0.81731 11.43865 -0.006814 -0.082773 -0.021899 6.67331 3.86543 19.98210 -0.040413 0.125330 0.556645 0.28192 5.76760 11.43865 -0.006814 -0.082773 -0.021899 3.23682 8.99978 17.54034 -0.076390 -0.170917 0.370483 3.53529 1.09065 13.86923 0.194176 0.170651 -0.265389 6.84205 4.04949 17.54034 -0.076390 -0.170917 0.370483 -0.06994 6.04095 13.86923 0.194176 0.170651 -0.265389 2.00018 7.15297 18.59705 -0.269189 -0.202388 0.185979 5.24505 2.40941 12.72730 -0.260444 -0.100159 -0.168215 5.60541 2.20267 18.59705 -0.269189 -0.202388 0.185979 1.63982 7.35970 12.72730 -0.260444 -0.100159 -0.168215 1.43671 0.87196 16.35024 -0.109187 -0.139827 -0.051003 5.38341 9.00143 14.30760 0.139429 -0.114199 -0.013146 5.04195 5.82225 16.35024 -0.109187 -0.139827 -0.051003 1.77817 4.05113 14.30760 0.139429 -0.114199 -0.013146 2.30020 4.91237 16.97019 -0.026821 -0.082124 0.063330 4.84862 4.81752 13.75921 -0.004360 -0.094366 -0.174582 5.90544 -0.03793 16.97019 -0.026821 -0.082124 0.063330 1.24339 9.76782 13.75921 -0.004360 -0.094366 -0.174582 0.60513 7.84590 15.73908 -0.389262 -0.041905 0.085741 6.72195 1.93440 14.74999 -0.387769 -0.004126 -0.259228 4.21037 2.89561 15.73908 -0.389262 -0.041905 0.085741 3.11672 6.88469 14.74999 -0.387769 -0.004126 -0.259228 1.06832 0.51953 20.50942 0.235301 -0.175471 0.093706 1.11560 8.07290 22.42515 -0.059856 0.191467 -0.248620 4.67355 5.46982 20.50942 0.235301 -0.175471 0.093706 4.72083 3.12261 22.42515 -0.059856 0.191467 -0.248620 1.53441 5.31522 20.68005 -0.058931 -0.018729 -0.086600 1.97791 2.62062 21.99413 -0.013121 0.031728 0.060647 5.13964 0.36492 20.68005 -0.058931 -0.018729 -0.086600 5.58314 7.57092 21.99413 -0.013121 0.031728 0.060647 3.12821 5.34359 23.06321 0.006790 -0.159055 -0.094968 3.26974 3.02570 19.48038 -0.062354 0.022759 0.055547 6.73345 0.39330 23.06321 0.006790 -0.159055 -0.094968 6.87498 7.97600 19.48038 -0.062354 0.022759 0.055547 1.24910 1.33935 17.18600 -0.039865 0.035830 -0.031445 5.73243 8.57047 13.44381 -0.079133 -0.045907 0.079167 4.85433 6.28964 17.18600 -0.039865 0.035830 -0.031445 2.12719 3.62017 13.44381 -0.079133 -0.045907 0.079167 2.14712 0.23397 16.54960 0.100344 -0.054232 0.079790 4.66390 9.64902 14.06211 0.012172 0.181720 -0.056528 5.75236 5.18427 16.54960 0.100344 -0.054232 0.079790 1.05866 4.69873 14.06211 0.012172 0.181720 -0.056528 1.42097 4.48586 16.87834 0.072488 0.062109 -0.120533 5.70077 5.34593 13.76545 0.080683 0.018537 -0.027144 5.02620 9.43615 16.87834 0.072488 0.062109 -0.120533 2.09554 0.39563 13.76545 0.080683 0.018537 -0.027144 2.10783 5.80749 17.32214 -0.017505 -0.006946 -0.061520 5.00763 4.00340 13.20665 -0.005494 0.063520 -0.031427 5.71307 0.85719 17.32214 -0.017505 -0.006946 -0.061520 1.40240 8.95370 13.20665 -0.005494 0.063520 -0.031427 1.53404 7.74641 15.42969 0.222330 0.059558 0.109000 6.19397 2.04950 13.85716 0.081058 -0.034924 0.222390 5.13928 2.79612 15.42969 0.222330 0.059558 0.109000 2.58873 6.99979 13.85716 0.081058 -0.034924 0.222390 0.15658 7.15786 15.14785 0.024187 0.035741 -0.043337 0.35786 2.41181 14.62083 0.037654 0.129580 -0.003076 3.76181 2.20756 15.14785 0.024187 0.035741 -0.043337 3.96309 7.36210 14.62083 0.037654 0.129580 -0.003076 0.87741 1.17417 19.74161 -0.014962 -0.020325 -0.037989 0.80350 7.14868 22.44443 0.002500 -0.171080 -0.020635 4.48264 6.12446 19.74161 -0.014962 -0.020325 -0.037989 4.40874 2.19838 22.44443 0.002500 -0.171080 -0.020635 1.84345 9.84145 20.18627 -0.093009 0.094877 0.121972 2.03369 8.01841 22.09222 -0.007718 0.023570 -0.236772 5.44869 4.89115 20.18627 -0.093009 0.094877 0.121972 5.63892 3.06812 22.09222 -0.007718 0.023570 -0.236772 0.73282 4.75165 20.41125 0.120214 0.122333 -0.063709 1.11901 2.79962 22.42200 0.078171 0.033374 0.027329 4.33805 -0.19865 20.41125 0.120214 0.122333 -0.063709 4.72425 7.74991 22.42200 0.078171 0.033374 0.027329 1.65088 5.96489 19.93399 0.094385 0.029984 -0.003551 1.78928 1.81328 21.42489 -0.078271 0.014855 -0.046750 5.25612 1.01460 19.93399 0.094385 0.029984 -0.003551 5.39451 6.76357 21.42489 -0.078271 0.014855 -0.046750 2.40295 5.02013 23.63487 -0.009095 0.105847 0.023856 2.46005 2.90195 18.92171 0.049132 0.085197 0.117724 6.00819 0.06984 23.63487 -0.009095 0.105847 0.023856 6.06528 7.85225 18.92171 0.049132 0.085197 0.117724 0.33663 0.07452 23.50477 0.021519 -0.015090 0.047089 0.46516 7.79945 18.91688 0.002039 -0.036188 0.035436 3.94187 5.02481 23.50477 0.021519 -0.015090 0.047089 4.07039 2.84915 18.91688 0.002039 -0.036188 0.035436 ----------------------------------------------------------------------------------- total drift: -0.015583 -0.058967 -0.043659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3037748087 eV energy without entropy= -503.2759476182 energy(sigma->0) = -503.28986121 d Force = 0.1894185E-01[ 0.182E-01, 0.196E-01] d Energy = 0.1892701E-01 0.148E-04 d Force = 0.3592163E+01[ 0.361E+01, 0.358E+01] d Ewald = 0.3592168E+01-0.522E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018927 1 .order -0.018942 -0.019649 -0.018234 (g-gl).g = 0.420E+00 g.g = 0.405E+00 gl.gl = 0.150E+00 g(Force) = 0.405E+00 g(Stress)= 0.000E+00 ortho =-0.319E-03 gamma = 2.80647 trial = 0.04867 opt step = 0.19470 (harmonic = 0.67579) maximal distance =0.01634116 next E = -503.421254 (d E = -0.13641) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3261242E-01 (-0.8380562E+00) number of electron 320.0000012 magnetization augmentation part 24.2546073 magnetization free energy = -0.498262989890E+03 energy without entropy= -0.498235566794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1491930E-01 (-0.1688037E-01) number of electron 320.0000012 magnetization augmentation part 24.2572516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 1.0174 free energy = -0.498277909185E+03 energy without entropy= -0.498251252883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1044936E-02 (-0.3454904E-03) number of electron 320.0000012 magnetization augmentation part 24.2529429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 0.9446 1.5172 free energy = -0.498276864250E+03 energy without entropy= -0.498248671922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4213384E-02 (-0.2647244E-02) number of electron 320.0000012 magnetization augmentation part 24.2656535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 2.0275 0.9627 0.1579 free energy = -0.498281077634E+03 energy without entropy= -0.498260344028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3757600E-02 (-0.2404417E-02) number of electron 320.0000012 magnetization augmentation part 24.2651581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 2.1668 0.9496 0.3168 0.1446 free energy = -0.498277320034E+03 energy without entropy= -0.498255015468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7419473E-03 (-0.2371671E-03) number of electron 320.0000012 magnetization augmentation part 24.2558750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 2.2075 0.9219 0.9219 0.3083 0.1367 free energy = -0.498276578086E+03 energy without entropy= -0.498249981705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3869190E-04 (-0.5564898E-04) number of electron 320.0000012 magnetization augmentation part 24.2556390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9306 2.3188 1.0863 1.0863 0.6326 0.3231 0.1363 free energy = -0.498276539394E+03 energy without entropy= -0.498249479757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4372119E-05 (-0.5274186E-05) number of electron 320.0000012 magnetization augmentation part 24.2556390 magnetization free energy = -0.498276535022E+03 energy without entropy= -0.498249581893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3743 2 -41.3743 3 -44.9360 4 -44.9360 5 -99.8104 6 -96.0839 7 -99.8104 8 -96.0844 9 -79.6604 10 -75.8337 11 -79.6604 12 -75.8337 13 -79.7752 14 -75.5217 15 -79.7752 16 -75.5220 17 -79.0433 18 -76.0844 19 -79.0433 20 -76.0844 21 -79.5375 22 -76.0364 23 -79.5375 24 -76.0364 25 -78.2485 26 -76.9508 27 -78.2485 28 -76.9508 29 -78.5802 30 -76.3341 31 -78.5802 32 -76.3341 33 -77.3261 34 -77.2969 35 -77.3261 36 -77.2969 37 -80.5171 38 -81.5496 39 -80.5171 40 -81.5496 41 -80.3674 42 -81.2363 43 -80.3674 44 -81.2363 45 -81.7684 46 -79.9562 47 -81.7684 48 -79.9562 49 -42.2195 50 -39.6053 51 -42.2195 52 -39.6056 53 -42.0277 54 -40.1685 55 -42.0277 56 -40.1685 57 -42.2464 58 -39.5179 59 -42.2464 60 -39.5179 61 -42.3132 62 -39.6248 63 -42.3132 64 -39.6247 65 -41.0208 66 -39.7307 67 -41.0209 68 -39.7305 69 -40.2983 70 -41.0236 71 -40.2984 72 -41.0235 73 -43.2498 74 -45.1870 75 -43.2498 76 -45.1870 77 -43.4567 78 -45.1487 79 -43.4567 80 -45.1487 81 -43.3111 82 -45.2229 83 -43.3111 84 -45.2229 85 -43.6638 86 -44.1479 87 -43.6638 88 -44.1479 89 -45.5591 90 -43.2819 91 -45.5591 92 -43.2819 93 -45.4065 94 -43.1275 95 -45.4065 96 -43.1275 E-fermi : -1.9676 XC(G=0): -4.3582 alpha+bet : -3.1374 Fermi energy: -1.9676490297 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289700 Edisp (eV): -5.07538 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77952.22288 77736.36222-84390.05706 -110.53268 675.10333 57.51929 Hartree 82621.48892 82791.63350-76844.23075 -93.18121 354.99595 117.44987 E(xc) -1467.91094 -1470.34343 -1472.12232 -0.30116 1.73372 -0.17082 Local ************************156887.92253 208.11404 -959.35890 -207.16610 n-local -844.11051 -841.69306 -849.22173 0.43621 3.09708 -0.50259 augment 202.69302 213.94409 218.67526 -0.39733 -4.55532 2.22455 Kinetic 6003.43110 6158.17492 6236.76663 -5.69707 -68.92267 31.31659 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.48661 -6.72415 -5.94705 -0.04128 0.27298 0.02309 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-.288E-02 -.687E+02 0.164E+02 -.221E+03 0.757E+02 -.189E+02 0.225E+03 -.696E+01 0.256E+01 -.357E+01 0.575E-04 0.284E-03 0.245E-02 -.324E+02 0.914E+01 -.159E+02 0.385E+02 -.106E+02 0.116E+02 -.610E+01 0.139E+01 0.427E+01 0.347E-03 -.112E-03 -.274E-02 -.687E+02 0.164E+02 -.221E+03 0.757E+02 -.189E+02 0.225E+03 -.696E+01 0.256E+01 -.357E+01 0.572E-04 0.287E-03 0.245E-02 -.324E+02 0.914E+01 -.159E+02 0.385E+02 -.106E+02 0.116E+02 -.610E+01 0.139E+01 0.427E+01 0.343E-03 -.984E-04 -.270E-02 ----------------------------------------------------------------------------------------------- -.194E+02 0.107E+03 0.701E+02 0.426E-12 0.339E-12 0.317E-11 0.194E+02 -.107E+03 -.701E+02 -.203E-01 -.848E-02 -.839E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11252 -0.09564 15.17487 -0.066500 0.009083 0.040652 3.49271 4.85465 15.17487 -0.066500 0.009083 0.040652 6.78487 9.12821 21.13652 -0.015201 0.012162 -0.053260 3.17964 4.17792 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----------------------------------------------------------------------------------- total drift: -0.010722 -0.064238 -0.016155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3519198787 eV energy without entropy= -503.3249667492 energy(sigma->0) = -503.33844331 d Force = 0.4814771E-01[ 0.416E-01, 0.547E-01] d Energy = 0.4814507E-01 0.264E-05 d Force = 0.1093746E+02[ 0.111E+02, 0.108E+02] d Ewald = 0.1093764E+02-0.186E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2050489E-02 (-0.3352289E+01) number of electron 319.9999990 magnetization augmentation part 24.2440173 magnetization free energy = -0.498274488905E+03 energy without entropy= -0.498248007165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6019708E-01 (-0.6798922E-01) number of electron 319.9999990 magnetization augmentation part 24.2578595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.498334685988E+03 energy without entropy= -0.498312316483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4960135E-02 (-0.6168137E-02) number of electron 319.9999990 magnetization augmentation part 24.2150830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6269 1.0260 0.2278 free energy = -0.498339646123E+03 energy without entropy= -0.498306101242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6528172E-02 (-0.1567085E-01) number of electron 319.9999990 magnetization augmentation part 24.2561375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 1.7768 0.9388 0.1346 free energy = -0.498333117951E+03 energy without entropy= -0.498313479193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9190704E-03 (-0.6935520E-02) number of electron 319.9999990 magnetization augmentation part 24.2594000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8795 2.0870 0.9423 0.3567 0.1320 free energy = -0.498334037021E+03 energy without entropy= -0.498314651046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3678725E-02 (-0.2133072E-02) number of electron 319.9999990 magnetization augmentation part 24.2545089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 2.1507 0.9422 0.9422 0.1310 0.4234 free energy = -0.498330358296E+03 energy without entropy= -0.498309785289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9968791E-03 (-0.2255919E-03) number of electron 319.9999990 magnetization augmentation part 24.2540951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 2.2359 0.9998 0.9998 0.8142 0.3776 0.1310 free energy = -0.498329361417E+03 energy without entropy= -0.498308236062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5129615E-03 (-0.2873490E-04) number of electron 319.9999990 magnetization augmentation part 24.2515435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 2.3059 1.1581 1.1581 0.8364 0.8364 0.3791 0.1310 free energy = -0.498328848456E+03 energy without entropy= -0.498306348963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1518696E-03 (-0.1238689E-04) number of electron 319.9999990 magnetization augmentation part 24.2468618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 2.4070 1.2401 1.2401 1.0256 1.0256 0.7832 0.1310 0.3843 free energy = -0.498328696586E+03 energy without entropy= -0.498303585886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6283990E-06 (-0.8042584E-05) number of electron 319.9999990 magnetization augmentation part 24.2468618 magnetization free energy = -0.498328695958E+03 energy without entropy= -0.498304916044E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3923 2 -41.3923 3 -44.8875 4 -44.8875 5 -99.8121 6 -96.0848 7 -99.8121 8 -96.0855 9 -79.6386 10 -75.8490 11 -79.6386 12 -75.8486 13 -79.7314 14 -75.4904 15 -79.7314 16 -75.4913 17 -79.1243 18 -76.0997 19 -79.1243 20 -76.0999 21 -79.5367 22 -76.0390 23 -79.5367 24 -76.0392 25 -78.2777 26 -76.9576 27 -78.2777 28 -76.9576 29 -78.5907 30 -76.3513 31 -78.5907 32 -76.3513 33 -77.3703 34 -77.3257 35 -77.3702 36 -77.3258 37 -80.4921 38 -81.4754 39 -80.4921 40 -81.4754 41 -80.3082 42 -81.2116 43 -80.3082 44 -81.2116 45 -81.7768 46 -79.9156 47 -81.7768 48 -79.9156 49 -42.2565 50 -39.6004 51 -42.2564 52 -39.6003 53 -42.0676 54 -40.1272 55 -42.0676 56 -40.1272 57 -42.2644 58 -39.5294 59 -42.2644 60 -39.5294 61 -42.3402 62 -39.6073 63 -42.3402 64 -39.6075 65 -41.1021 66 -39.7882 67 -41.1020 68 -39.7883 69 -40.3129 70 -41.0288 71 -40.3128 72 -41.0289 73 -43.2357 74 -45.0812 75 -43.2357 76 -45.0812 77 -43.4225 78 -45.0168 79 -43.4225 80 -45.0168 81 -43.2542 82 -45.2112 83 -43.2542 84 -45.2112 85 -43.5724 86 -44.1001 87 -43.5724 88 -44.1001 89 -45.5664 90 -43.2407 91 -45.5664 92 -43.2407 93 -45.4064 94 -43.0785 95 -45.4064 96 -43.0785 E-fermi : -1.9623 XC(G=0): -4.3524 alpha+bet : -3.1374 Fermi energy: -1.9622550164 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3031 2.00000 2 -28.2877 2.00000 3 -26.4666 2.00000 4 -26.4436 2.00000 5 -26.0526 2.00000 6 -26.0412 2.00000 7 -25.8405 2.00000 8 -25.8284 2.00000 9 -25.1222 2.00000 10 -25.0113 2.00000 11 -24.8815 2.00000 12 -24.8768 2.00000 13 -24.5253 2.00000 14 -24.5162 2.00000 15 -24.4191 2.00000 16 -24.4017 2.00000 17 -24.1630 2.00000 18 -24.1451 2.00000 19 -24.0617 2.00000 20 -24.0542 2.00000 21 -23.9563 2.00000 22 -23.8440 2.00000 23 -23.3072 2.00000 24 -23.2759 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----------------------------------------------------------------------------------------------- -.199E+02 0.105E+03 0.655E+02 -.149E-12 0.107E-13 0.144E-11 0.199E+02 -.105E+03 -.682E+02 -.191E-01 0.170E-01 0.269E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10955 -0.10200 15.16386 -0.123017 0.048240 0.127220 3.49569 4.84830 15.16386 -0.123017 0.048240 0.127220 6.77658 9.13213 21.14304 0.051615 0.002080 -0.082528 3.17134 4.18183 21.14304 0.051615 0.002080 -0.082528 3.15965 8.06829 18.67494 0.084494 -0.074148 0.131714 3.87306 1.79112 12.50709 0.119686 -0.174298 0.257942 6.76488 3.11799 18.67494 0.084494 -0.074148 0.131714 0.26783 6.74141 12.50709 0.119686 -0.174298 0.257942 0.81431 2.30165 18.70832 0.079850 -0.264664 0.199685 6.48635 7.82424 12.31153 0.110690 -0.107275 0.042397 4.41954 7.25194 18.70832 0.079850 -0.264664 0.199685 2.88112 2.87395 12.31153 0.110690 -0.107275 0.042397 3.07400 8.80789 20.01280 -0.095966 -0.058214 0.235748 3.87582 0.80778 11.44577 0.038234 0.065736 0.104197 6.67923 3.85759 20.01280 -0.095966 -0.058214 0.235748 0.27058 5.75807 11.44577 0.038234 0.065736 0.104197 3.22271 8.99693 17.57711 -0.086487 0.426148 -0.351521 3.54628 1.08661 13.87578 0.210375 0.212962 -0.202013 6.82794 4.04663 17.57711 -0.086487 0.426148 -0.351521 -0.05895 6.03690 13.87578 0.210375 0.212962 -0.202013 1.99184 7.14514 18.61120 0.015925 -0.032279 0.177139 5.24515 2.41304 12.71552 -0.310776 -0.104296 -0.126079 5.59708 2.19484 18.61120 0.015925 -0.032279 0.177139 1.63992 7.36334 12.71552 -0.310776 -0.104296 -0.126079 1.42193 0.85756 16.35369 -0.037069 -0.167720 -0.126612 5.37610 8.98938 14.31225 0.082501 0.040673 -0.073078 5.02716 5.80785 16.35369 -0.037069 -0.167720 -0.126612 1.77086 4.03909 14.31225 0.082501 0.040673 -0.073078 2.29873 4.90581 16.98292 -0.073788 -0.180505 -0.063250 4.84219 4.82058 13.74429 0.105985 -0.145012 -0.224135 5.90396 -0.04448 16.98292 -0.073788 -0.180505 -0.063250 1.23695 9.77087 13.74429 0.105985 -0.145012 -0.224135 0.60432 7.85420 15.74239 -0.508317 -0.157320 0.035140 6.71772 1.92916 14.74180 -0.256019 0.038570 -0.158575 4.20956 2.90391 15.74239 -0.508317 -0.157320 0.035140 3.11249 6.87945 14.74180 -0.256019 0.038570 -0.158575 1.07672 0.51965 20.52142 0.203471 -0.147001 0.021035 1.12425 8.06720 22.42123 0.061163 0.005104 -0.329710 4.68195 5.46994 20.52142 0.203471 -0.147001 0.021035 4.72949 3.11691 22.42123 0.061163 0.005104 -0.329710 1.54033 5.32675 20.66518 -0.089290 -0.060062 -0.101017 1.97782 2.62496 21.99649 -0.022699 -0.001963 0.032904 5.14557 0.37645 20.66518 -0.089290 -0.060062 -0.101017 5.58306 7.57525 21.99649 -0.022699 -0.001963 0.032904 3.12910 5.32579 23.05492 -0.002278 -0.115018 -0.034288 3.27397 3.03902 19.48676 -0.099105 -0.006696 -0.042415 6.73433 0.37549 23.05492 -0.002278 -0.115018 -0.034288 6.87920 7.98932 19.48676 -0.099105 -0.006696 -0.042415 1.24448 1.34665 17.17671 -0.069482 0.076745 0.062933 5.73433 8.56200 13.44726 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7.15487 15.14595 -0.058471 0.063823 -0.014705 0.34869 2.42040 14.62061 0.017231 0.087016 0.011324 3.77955 2.20458 15.14595 -0.058471 0.063823 -0.014705 3.95393 7.37070 14.62061 0.017231 0.087016 0.011324 0.88351 1.16194 19.74498 -0.030976 0.010121 0.002856 0.80453 7.13864 22.43290 0.206363 0.124951 -0.083691 4.48874 6.11224 19.74498 -0.030976 0.010121 0.002856 4.40977 2.18834 22.43290 0.206363 0.124951 -0.083691 1.85228 9.84258 20.19682 -0.088729 0.050819 0.174234 2.03384 8.03531 22.04423 -0.318548 -0.075889 -0.134609 5.45752 4.89228 20.19682 -0.088729 0.050819 0.174234 5.63908 3.08501 22.04423 -0.318548 -0.075889 -0.134609 0.73887 4.75798 20.40264 0.128102 0.141475 -0.038170 1.12481 2.80581 22.43411 0.066927 0.008465 0.005512 4.34411 -0.19232 20.40264 0.128102 0.141475 -0.038170 4.73005 7.75610 22.43411 0.066927 0.008465 0.005512 1.66423 5.96445 19.90599 0.082725 0.017920 0.060490 1.78335 1.82223 21.41907 -0.084753 0.040303 0.003523 5.26947 1.01416 19.90599 0.082725 0.017920 0.060490 5.38859 6.77253 21.41907 -0.084753 0.040303 0.003523 2.39773 5.03438 23.63692 0.071961 0.105678 0.005009 2.46226 2.91827 18.92808 0.102953 0.093643 0.151110 6.00296 0.08409 23.63692 0.071961 0.105678 0.005009 6.06750 7.86857 18.92808 0.102953 0.093643 0.151110 0.33964 0.07085 23.50433 -0.057364 -0.031430 0.032952 0.46805 7.79614 18.92279 -0.050759 -0.000281 0.108318 3.94487 5.02115 23.50433 -0.057364 -0.031430 0.032952 4.07329 2.84585 18.92279 -0.050759 -0.000281 0.108318 ----------------------------------------------------------------------------------- total drift: 0.017562 -0.109380 -0.008246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4079024370 eV energy without entropy= -503.3841225229 energy(sigma->0) = -503.39601248 d Force = 0.5575312E-01[ 0.283E-01, 0.832E-01] d Energy = 0.5598256E-01-0.229E-03 d Force = 0.2259091E+02[ 0.231E+02, 0.221E+02] d Ewald = 0.2259264E+02-0.172E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2876501E+00 (-0.1339792E+02) number of electron 320.0000005 magnetization augmentation part 24.2168347 magnetization free energy = -0.498041046457E+03 energy without entropy= -0.498017081343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2458596E+00 (-0.2808724E+00) number of electron 320.0000005 magnetization augmentation part 24.2477479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 1.0055 free energy = -0.498286906041E+03 energy without entropy= -0.498266204467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1849460E-01 (-0.6097528E-02) number of electron 320.0000005 magnetization augmentation part 24.2282521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 1.0327 1.2651 free energy = -0.498268411438E+03 energy without entropy= -0.498248359643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2650887E-01 (-0.3283451E-01) number of electron 320.0000005 magnetization augmentation part 24.2153684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 1.7631 1.0030 0.3296 free energy = -0.498294920306E+03 energy without entropy= -0.498272547359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2875594E-01 (-0.1967523E-02) number of electron 320.0000005 magnetization augmentation part 24.2262331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0639 2.0695 0.8859 0.6501 0.6501 free energy = -0.498266164366E+03 energy without entropy= -0.498247553416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.6332237E-02 (-0.1959669E-01) number of electron 320.0000005 magnetization augmentation part 24.2201100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 2.2280 1.1247 1.1247 0.4095 0.4095 free energy = -0.498272496602E+03 energy without entropy= -0.498254699760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9392316E-02 (-0.9658681E-03) number of electron 320.0000005 magnetization augmentation part 24.2254369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0373 2.3576 1.2022 1.2022 0.5756 0.4432 0.4432 free energy = -0.498263104286E+03 energy without entropy= -0.498242980981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3606697E-03 (-0.1762364E-02) number of electron 320.0000005 magnetization augmentation part 24.2265247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 2.4160 1.2622 1.2622 0.7574 0.7574 0.4538 0.4538 free energy = -0.498262743617E+03 energy without entropy= -0.498242383077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1070355E-02 (-0.2591858E-02) number of electron 320.0000005 magnetization augmentation part 24.2252414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 2.5230 1.6467 1.1391 0.9047 0.9047 0.4258 0.4258 0.4455 free energy = -0.498263813972E+03 energy without entropy= -0.498244180651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1452753E-02 (-0.3694319E-03) number of electron 320.0000005 magnetization augmentation part 24.2254336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 2.6832 1.9388 1.0871 0.9733 0.9733 0.4243 0.4243 0.6951 0.5020 free energy = -0.498262361219E+03 energy without entropy= -0.498241710571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4113892E-04 (-0.2813226E-04) number of electron 320.0000005 magnetization augmentation part 24.2252968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 2.6569 1.8374 1.1202 1.0432 1.0432 0.7750 0.7750 0.4255 0.4255 0.4705 free energy = -0.498262320080E+03 energy without entropy= -0.498241624783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6285500E-05 (-0.1437918E-05) number of electron 320.0000005 magnetization augmentation part 24.2252968 magnetization free energy = -0.498262326365E+03 energy without entropy= -0.498241631577E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4542 2 -41.4543 3 -44.7584 4 -44.7584 5 -99.8079 6 -96.1423 7 -99.8079 8 -96.1419 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-.250E-04 0.412E-02 0.368E+02 0.631E+01 -.135E+02 -.429E+02 -.709E+01 0.941E+01 0.634E+01 0.875E+00 0.429E+01 -.113E-03 -.687E-04 -.274E-02 -.687E+02 0.142E+02 -.223E+03 0.755E+02 -.165E+02 0.226E+03 -.695E+01 0.231E+01 -.364E+01 0.426E-04 0.282E-03 0.409E-02 -.304E+02 0.109E+02 -.155E+02 0.362E+02 -.125E+02 0.115E+02 -.590E+01 0.160E+01 0.416E+01 0.231E-04 -.745E-04 -.280E-02 -.687E+02 0.142E+02 -.223E+03 0.755E+02 -.165E+02 0.226E+03 -.695E+01 0.231E+01 -.364E+01 0.435E-04 0.292E-03 0.409E-02 -.304E+02 0.109E+02 -.155E+02 0.362E+02 -.125E+02 0.115E+02 -.590E+01 0.160E+01 0.416E+01 0.232E-04 0.328E-04 -.241E-02 ----------------------------------------------------------------------------------------------- -.212E+02 0.102E+03 0.662E+02 -.185E-12 -.536E-12 0.621E-11 0.211E+02 -.102E+03 -.663E+02 -.186E-02 0.113E-01 0.159E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10360 -0.11471 15.14186 -0.227791 0.130622 0.303491 3.50163 4.83558 15.14186 -0.227791 0.130622 0.303491 6.76000 9.13996 21.15608 0.183870 -0.026167 -0.123404 3.15476 4.18967 21.15608 0.183870 -0.026167 -0.123404 3.15541 8.06508 18.69290 0.025666 -0.983181 1.595111 3.87233 1.79126 12.51098 0.206760 -0.588071 0.018672 6.76064 3.11479 18.69290 0.025666 -0.983181 1.595111 0.26709 6.74156 12.51098 0.206760 -0.588071 0.018672 0.81894 2.30710 18.71956 -0.128047 -0.288178 0.101936 6.47690 7.81076 12.32225 0.008994 0.069902 0.051413 4.42417 7.25739 18.71956 -0.128047 -0.288178 0.101936 2.87166 2.86047 12.32225 0.008994 0.069902 0.051413 3.08190 8.79744 20.05373 -0.162832 -0.291332 -0.158132 3.86070 0.79507 11.45525 0.085320 0.258128 0.256574 6.68714 3.84715 20.05373 -0.162832 -0.291332 -0.158132 0.25547 5.74536 11.45525 0.085320 0.258128 0.256574 3.20390 8.99312 17.62613 -0.089904 1.369036 -1.464245 3.56093 1.08121 13.88451 0.227885 0.273246 -0.140581 6.80914 4.04282 17.62613 -0.089904 1.369036 -1.464245 -0.04431 6.03151 13.88451 0.227885 0.273246 -0.140581 1.98073 7.13470 18.63006 0.370815 0.178502 0.161128 5.24529 2.41789 12.69982 -0.402043 -0.114334 -0.094887 5.58596 2.18441 18.63006 0.370815 0.178502 0.161128 1.64006 7.36819 12.69982 -0.402043 -0.114334 -0.094887 1.40221 0.83836 16.35829 0.078837 -0.217684 -0.179520 5.36634 8.97332 14.31846 -0.007557 0.302631 -0.174656 5.00745 5.78866 16.35829 0.078837 -0.217684 -0.179520 1.76111 4.02302 14.31846 -0.007557 0.302631 -0.174656 2.29676 4.89708 16.99990 -0.264029 -0.314547 -0.255166 4.83360 4.82465 13.72440 0.262671 -0.225859 -0.294314 5.90200 -0.05322 16.99990 -0.264029 -0.314547 -0.255166 1.22837 9.77495 13.72440 0.262671 -0.225859 -0.294314 0.60324 7.86526 15.74681 -0.693572 -0.322437 -0.049348 6.71209 1.92217 14.73089 -0.079459 0.104187 -0.042317 4.20847 2.91497 15.74681 -0.693572 -0.322437 -0.049348 3.10685 6.87246 14.73089 -0.079459 0.104187 -0.042317 1.08792 0.51981 20.53741 0.164181 -0.091152 -0.095699 1.13579 8.05960 22.41599 0.312109 -0.193601 -0.509271 4.69315 5.47010 20.53741 0.164181 -0.091152 -0.095699 4.74103 3.10931 22.41599 0.312109 -0.193601 -0.509271 1.54823 5.34212 20.64534 -0.125976 -0.115155 -0.160488 1.97771 2.63074 21.99964 -0.027428 -0.035377 0.002374 5.15347 0.39182 20.64534 -0.125976 -0.115155 -0.160488 5.58295 7.58103 21.99964 -0.027428 -0.035377 0.002374 3.13028 5.30205 23.04386 -0.054184 -0.075889 0.111923 3.27960 3.05679 19.49527 -0.134998 -0.069180 -0.182828 6.73552 0.35175 23.04386 -0.054184 -0.075889 0.111923 6.88484 8.00708 19.49527 -0.134998 -0.069180 -0.182828 1.23833 1.35638 17.16432 -0.099767 0.115134 0.143907 5.73686 8.55071 13.45185 -0.196621 -0.053856 0.147205 4.84356 6.30668 17.16432 -0.099767 0.115134 0.143907 2.13162 3.60042 13.45185 -0.196621 -0.053856 0.147205 2.14057 0.23595 16.56806 0.002262 -0.007697 0.047043 4.69360 9.68478 14.05539 0.159168 -0.213280 0.047757 5.74580 5.18625 16.56806 0.002262 -0.007697 0.047043 1.08836 4.73449 14.05539 0.159168 -0.213280 0.047757 1.40977 4.50621 16.82246 0.338898 0.104938 -0.026153 5.70081 5.33614 13.75210 -0.075009 -0.129856 -0.072042 5.01500 9.45650 16.82246 0.338898 0.104938 -0.026153 2.09558 0.38584 13.75210 -0.075009 -0.129856 -0.072042 2.10142 5.80341 17.30736 -0.027020 0.158610 0.048845 4.98367 3.97799 13.20214 0.111694 0.326080 -0.003470 5.70665 0.85312 17.30736 -0.027020 0.158610 0.048845 1.37843 8.92828 13.20214 0.111694 0.326080 -0.003470 1.52442 7.76963 15.44387 0.743024 0.085389 0.040457 6.21032 2.04642 13.83963 -0.120390 -0.029033 0.040104 5.12966 2.81933 15.44387 0.743024 0.085389 0.040457 2.60509 6.99671 13.83963 -0.120390 -0.029033 0.040104 0.19797 7.15089 15.14342 -0.160731 0.115884 0.041667 0.33648 2.43186 14.62032 -0.019412 0.018975 0.033470 3.80320 2.20060 15.14342 -0.160731 0.115884 0.041667 3.94171 7.38216 14.62032 -0.019412 0.018975 0.033470 0.89164 1.14564 19.74947 -0.047760 0.037258 0.072953 0.80590 7.12525 22.41753 0.457082 0.495926 -0.163529 4.49688 6.09593 19.74947 -0.047760 0.037258 0.072953 4.41114 2.17495 22.41753 0.457082 0.495926 -0.163529 1.86406 9.84409 20.21088 -0.085081 -0.001036 0.248982 2.03405 8.05784 21.98023 -0.797603 -0.216493 0.086312 5.46929 4.89379 20.21088 -0.085081 -0.001036 0.248982 5.63928 3.10754 21.98023 -0.797603 -0.216493 0.086312 0.74694 4.76641 20.39117 0.153185 0.175757 0.005582 1.13255 2.81406 22.45026 0.049014 -0.022382 -0.019758 4.35217 -0.18388 20.39117 0.153185 0.175757 0.005582 4.73778 7.76436 22.45026 0.049014 -0.022382 -0.019758 1.68203 5.96386 19.86866 0.062397 -0.003499 0.167481 1.77545 1.83417 21.41133 -0.087649 0.078603 0.084105 5.28727 1.01357 19.86866 0.062397 -0.003499 0.167481 5.38069 6.78447 21.41133 -0.087649 0.078603 0.084105 2.39076 5.05339 23.63966 0.224472 0.121988 -0.068037 2.46521 2.94003 18.93658 0.179973 0.104301 0.198604 5.99599 0.10309 23.63966 0.224472 0.121988 -0.068037 6.07045 7.89032 18.93658 0.179973 0.104301 0.198604 0.34365 0.06596 23.50374 -0.161366 -0.047225 0.005026 0.47191 7.79174 18.93067 -0.132049 0.051407 0.215721 3.94888 5.01626 23.50374 -0.161366 -0.047225 0.005026 4.07714 2.84144 18.93067 -0.132049 0.051407 0.215721 ----------------------------------------------------------------------------------- total drift: -0.071514 -0.110097 -0.004259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3485381592 eV energy without entropy= -503.3278433702 energy(sigma->0) = -503.33819076 d Force =-0.6257485E-01[-0.182E+00, 0.566E-01] d Energy =-0.5936428E-01-0.321E-02 d Force = 0.4796042E+02[ 0.498E+02, 0.461E+02] d Ewald = 0.4797766E+02-0.172E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5626825E-01 (-0.7779208E+01) number of electron 319.9999990 magnetization augmentation part 24.2505963 magnetization free energy = -0.498206051826E+03 energy without entropy= -0.498185360874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1437820E+00 (-0.1635196E+00) number of electron 319.9999990 magnetization augmentation part 24.2616260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 0.9846 free energy = -0.498349833828E+03 energy without entropy= -0.498329111743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1225873E-01 (-0.3242411E-02) number of electron 319.9999990 magnetization augmentation part 24.2472894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 0.9583 1.5835 free energy = -0.498337575102E+03 energy without entropy= -0.498316605121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2502512E-01 (-0.1469281E-01) number of electron 319.9999990 magnetization augmentation part 24.1780872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9771 1.8200 0.9580 0.1533 free energy = -0.498362600222E+03 energy without entropy= -0.498323306985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2446096E-01 (-0.1726700E-02) number of electron 319.9999990 magnetization augmentation part 24.2506306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 2.0479 0.9423 0.3822 0.1806 free energy = -0.498338139267E+03 energy without entropy= -0.498319124273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1820461E-02 (-0.6578271E-02) number of electron 319.9999990 magnetization augmentation part 24.2341040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9304 2.1054 1.0880 1.0880 0.1851 0.1851 free energy = -0.498336318806E+03 energy without entropy= -0.498310884069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1628509E-02 (-0.1802657E-02) number of electron 319.9999990 magnetization augmentation part 24.2495714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 2.3135 1.4062 1.0426 0.7266 0.1805 0.1805 free energy = -0.498334690298E+03 energy without entropy= -0.498313865681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2409104E-03 (-0.9082137E-04) number of electron 319.9999990 magnetization augmentation part 24.2481777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 2.4237 1.4637 1.1157 0.8673 0.8673 0.1807 0.1807 free energy = -0.498334449387E+03 energy without entropy= -0.498313379356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1739021E-03 (-0.1548304E-04) number of electron 319.9999990 magnetization augmentation part 24.2475661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 2.5096 1.6054 1.1821 0.9652 0.9652 0.7814 0.1807 0.1807 free energy = -0.498334275485E+03 energy without entropy= -0.498312889293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1557121E-03 (-0.7260397E-05) number of electron 319.9999990 magnetization augmentation part 24.2461095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.5018 1.4172 1.4172 1.0616 1.0616 0.8447 0.8447 0.1807 0.1807 free energy = -0.498334119773E+03 energy without entropy= -0.498312002530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5400964E-04 (-0.2338373E-05) number of electron 319.9999990 magnetization augmentation part 24.2448678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 2.5055 1.5681 1.3576 1.1134 1.1134 0.8868 0.8868 0.7497 0.1807 0.1807 free energy = -0.498334065763E+03 energy without entropy= -0.498311231733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1091581E-04 (-0.9040649E-06) number of electron 319.9999990 magnetization augmentation part 24.2438562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 2.8292 2.0926 1.6123 1.6123 1.0064 1.0064 1.0628 0.8608 0.8608 0.1807 0.1807 free energy = -0.498334054848E+03 energy without entropy= -0.498310640559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1027583E-06 (-0.1025501E-05) number of electron 319.9999990 magnetization augmentation part 24.2438562 magnetization free energy = -0.498334054950E+03 energy without entropy= -0.498310598534E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3984 2 -41.3984 3 -44.8589 4 -44.8589 5 -99.8087 6 -96.0815 7 -99.8087 8 -96.0818 9 -79.6240 10 -75.8516 11 -79.6240 12 -75.8510 13 -79.7052 14 -75.4700 15 -79.7052 16 -75.4705 17 -79.1600 18 -76.1030 19 -79.1600 20 -76.1030 21 -79.5316 22 -76.0358 23 -79.5316 24 -76.0363 25 -78.2886 26 -76.9571 27 -78.2886 28 -76.9571 29 -78.5923 30 -76.3552 31 -78.5923 32 -76.3553 33 -77.3881 34 -77.3358 35 -77.3881 36 -77.3358 37 -80.4748 38 -81.4357 39 -80.4748 40 -81.4357 41 -80.2740 42 -81.1955 43 -80.2740 44 -81.1955 45 -81.7800 46 -79.8907 47 -81.7800 48 -79.8907 49 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0.374E+02 -.115E+02 0.116E+02 -.601E+01 0.150E+01 0.422E+01 -.523E-04 0.178E-04 -.105E-03 ----------------------------------------------------------------------------------------------- -.202E+02 0.104E+03 0.675E+02 -.107E-12 0.421E-12 0.117E-11 0.202E+02 -.104E+03 -.674E+02 0.322E-02 -.109E-01 -.227E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10813 -0.10502 15.15864 -0.147680 0.067926 0.167477 3.49710 4.84528 15.15864 -0.147680 0.067926 0.167477 6.77264 9.13399 21.14614 0.083334 -0.004058 -0.093609 3.16740 4.18370 21.14614 0.083334 -0.004058 -0.093609 3.15864 8.06753 18.67921 0.067034 -0.275999 0.467096 3.87289 1.79115 12.50801 0.140086 -0.270246 0.199822 6.76388 3.11723 18.67921 0.067034 -0.275999 0.467096 0.26765 6.74145 12.50801 0.140086 -0.270246 0.199822 0.81541 2.30294 18.71099 0.027311 -0.268209 0.174618 6.48411 7.82104 12.31408 0.084745 -0.065415 0.041856 4.42064 7.25324 18.71099 0.027311 -0.268209 0.174618 2.87887 2.87075 12.31408 0.084745 -0.065415 0.041856 3.07588 8.80541 20.02252 -0.118876 -0.109667 0.138805 3.87223 0.80476 11.44802 0.050108 0.109178 0.135577 6.68111 3.85511 20.02252 -0.118876 -0.109667 0.138805 0.26699 5.75505 11.44802 0.050108 0.109178 0.135577 3.21824 8.99602 17.58875 -0.088276 0.636964 -0.606348 3.54976 1.08532 13.87785 0.213738 0.224794 -0.180247 6.82348 4.04573 17.58875 -0.088276 0.636964 -0.606348 -0.05547 6.03562 13.87785 0.213738 0.224794 -0.180247 1.98920 7.14266 18.61568 0.098034 0.016451 0.180619 5.24519 2.41420 12.71179 -0.327297 -0.104550 -0.116190 5.59444 2.19236 18.61568 0.098034 0.016451 0.180619 1.63995 7.36449 12.71179 -0.327297 -0.104550 -0.116190 1.41724 0.85300 16.35478 -0.010977 -0.182711 -0.148645 5.37378 8.98557 14.31373 0.063718 0.100830 -0.092739 5.02248 5.80329 16.35478 -0.010977 -0.182711 -0.148645 1.76854 4.03527 14.31373 0.063718 0.100830 -0.092739 2.29826 4.90374 16.98696 -0.107942 -0.210769 -0.111343 4.84015 4.82154 13.73957 0.144121 -0.158987 -0.240072 5.90350 -0.04656 16.98696 -0.107942 -0.210769 -0.111343 1.23491 9.77184 13.73957 0.144121 -0.158987 -0.240072 0.60406 7.85683 15.74344 -0.547237 -0.196972 0.017274 6.71638 1.92750 14.73921 -0.213011 0.051006 -0.129556 4.20930 2.90653 15.74344 -0.547237 -0.196972 0.017274 3.11115 6.87779 14.73921 -0.213011 0.051006 -0.129556 1.07938 0.51968 20.52521 0.190536 -0.133201 0.000298 1.12699 8.06540 22.41998 0.114829 -0.049411 -0.361772 4.68461 5.46998 20.52521 0.190536 -0.133201 0.000298 4.73223 3.11510 22.41998 0.114829 -0.049411 -0.361772 1.54221 5.33040 20.66046 -0.095183 -0.061964 -0.116452 1.97780 2.62633 21.99724 -0.022546 -0.006923 0.031338 5.14745 0.38010 20.66046 -0.095183 -0.061964 -0.116452 5.58303 7.57662 21.99724 -0.022546 -0.006923 0.031338 3.12938 5.32015 23.05229 -0.009267 -0.107883 -0.008585 3.27531 3.04324 19.48879 -0.104638 -0.017568 -0.077242 6.73462 0.36985 23.05229 -0.009267 -0.107883 -0.008585 6.88054 7.99354 19.48879 -0.104638 -0.017568 -0.077242 1.24302 1.34896 17.17377 -0.077301 0.087169 0.087470 5.73493 8.55932 13.44835 -0.141762 -0.053217 0.111583 4.84826 6.29926 17.17377 -0.077301 0.087169 0.087470 2.12969 3.60903 13.44835 -0.141762 -0.053217 0.111583 2.14342 0.23509 16.56001 0.051879 -0.032913 0.064074 4.68066 9.66920 14.05832 0.089905 -0.022531 -0.006238 5.74866 5.18538 16.56001 0.051879 -0.032913 0.064074 1.07542 4.71891 14.05832 0.089905 -0.022531 -0.006238 1.41465 4.49734 16.84681 0.185134 0.074307 -0.076348 5.70080 5.34040 13.75792 -0.001608 -0.063627 -0.052626 5.01988 9.44764 16.84681 0.185134 0.074307 -0.076348 2.09556 0.39011 13.75792 -0.001608 -0.063627 -0.052626 2.10421 5.80519 17.31380 -0.029009 0.092362 0.003782 4.99411 3.98906 13.20411 0.059821 0.203541 -0.015942 5.70945 0.85489 17.31380 -0.029009 0.092362 0.003782 1.38887 8.93936 13.20411 0.059821 0.203541 -0.015942 1.52861 7.75951 15.43769 0.512414 0.072921 0.068570 6.20320 2.04776 13.84726 -0.037758 -0.030786 0.117427 5.13385 2.80922 15.43769 0.512414 0.072921 0.068570 2.59796 6.99805 13.84726 -0.037758 -0.030786 0.117427 0.17993 7.15393 15.14535 -0.083566 0.072954 -0.004214 0.34579 2.42312 14.62054 0.009955 0.071635 0.016604 3.78517 2.20363 15.14535 -0.083566 0.072954 -0.004214 3.95103 7.37342 14.62054 0.009955 0.071635 0.016604 0.88544 1.15807 19.74605 -0.035671 0.017749 0.018408 0.80486 7.13546 22.42925 0.267885 0.213227 -0.102981 4.49068 6.10836 19.74605 -0.035671 0.017749 0.018408 4.41009 2.18516 22.42925 0.267885 0.213227 -0.102981 1.85508 9.84294 20.20016 -0.087381 0.036991 0.191870 2.03389 8.04066 22.02902 -0.426461 -0.108215 -0.090897 5.46032 4.89264 20.20016 -0.087381 0.036991 0.191870 5.63913 3.09037 22.02902 -0.426461 -0.108215 -0.090897 0.74079 4.75998 20.39992 0.132279 0.148043 -0.028146 1.12665 2.80777 22.43795 0.061141 0.001504 0.000553 4.34602 -0.19032 20.39992 0.132279 0.148043 -0.028146 4.73189 7.75807 22.43795 0.061141 0.001504 0.000553 1.66846 5.96431 19.89712 0.078741 0.012886 0.084546 1.78147 1.82507 21.41723 -0.086052 0.047191 0.021038 5.27370 1.01402 19.89712 0.078741 0.012886 0.084546 5.38671 6.77536 21.41723 -0.086052 0.047191 0.021038 2.39607 5.03890 23.63758 0.100396 0.106325 -0.005358 2.46296 2.92344 18.93010 0.121041 0.095744 0.162940 6.00131 0.08860 23.63758 0.100396 0.106325 -0.005358 6.06820 7.87373 18.93010 0.121041 0.095744 0.162940 0.34059 0.06969 23.50419 -0.080051 -0.036939 0.028313 0.46897 7.79510 18.92466 -0.068639 0.011061 0.133591 3.94583 5.01998 23.50419 -0.080051 -0.036939 0.028313 4.07420 2.84480 18.92466 -0.068639 0.011061 0.133591 ----------------------------------------------------------------------------------- total drift: -0.010242 -0.070886 -0.099294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4149962044 eV energy without entropy= -503.3915397877 energy(sigma->0) = -503.40326800 d Force = 0.6816626E-01[-0.227E-02, 0.139E+00] d Energy = 0.6645805E-01 0.171E-02 d Force =-0.3690529E+02[-0.358E+02,-0.380E+02] d Ewald =-0.3691315E+02 0.786E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3409823E-01 (-0.8199489E+00) number of electron 319.9999995 magnetization augmentation part 24.2469937 magnetization free energy = -0.498368153074E+03 energy without entropy= -0.498345909446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1591348E-01 (-0.1787961E-01) number of electron 319.9999995 magnetization augmentation part 24.2371959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.498384066549E+03 energy without entropy= -0.498357209667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2262103E-03 (-0.7543247E-03) number of electron 319.9999995 magnetization augmentation part 24.2518221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 1.0502 0.7798 free energy = -0.498383840339E+03 energy without entropy= -0.498363278428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6673903E-02 (-0.6776945E-02) number of electron 319.9999995 magnetization augmentation part 24.2378237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 1.4434 0.9679 0.1814 free energy = -0.498390514241E+03 energy without entropy= -0.498367631149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7709384E-02 (-0.4669418E-02) number of electron 319.9999995 magnetization augmentation part 24.2406906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 2.0996 0.9982 0.5797 0.1604 free energy = -0.498382804858E+03 energy without entropy= -0.498358878095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1753526E-03 (-0.8578716E-03) number of electron 319.9999995 magnetization augmentation part 24.2465906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 2.4381 1.0017 1.0017 0.5028 0.1572 free energy = -0.498382629505E+03 energy without entropy= -0.498360756390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1551867E-03 (-0.2242094E-03) number of electron 319.9999995 magnetization augmentation part 24.2423742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 2.3880 1.0827 1.0827 0.8303 0.4226 0.1568 free energy = -0.498382474318E+03 energy without entropy= -0.498358252015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4697548E-04 (-0.1878219E-04) number of electron 319.9999995 magnetization augmentation part 24.2455389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 2.5352 1.5381 1.2272 0.8061 0.8061 0.4122 0.1568 free energy = -0.498382427343E+03 energy without entropy= -0.498359592044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7668350E-05 (-0.3024405E-05) number of electron 319.9999995 magnetization augmentation part 24.2455389 magnetization free energy = -0.498382419674E+03 energy without entropy= -0.498359043281E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm 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----------------------------------------------------------------------------------- -0.10798 -0.10731 15.15506 -0.146143 0.069993 0.175504 3.49726 4.84299 15.15506 -0.146143 0.069993 0.175504 6.76961 9.13570 21.14830 0.105928 -0.010240 -0.088863 3.16437 4.18541 21.14830 0.105928 -0.010240 -0.088863 3.15823 8.06463 18.68690 0.066148 -0.019850 0.275773 3.87383 1.78905 12.51046 0.064391 -0.215737 0.088180 6.76346 3.11433 18.68690 0.066148 -0.019850 0.275773 0.26860 6.73934 12.51046 0.064391 -0.215737 0.088180 0.81665 2.30203 18.71487 -0.022029 -0.256785 0.157019 6.48267 7.81752 12.31680 0.075128 -0.062501 0.055147 4.42189 7.25233 18.71487 -0.022029 -0.256785 0.157019 2.87744 2.86723 12.31680 0.075128 -0.062501 0.055147 3.07670 8.80221 20.03274 -0.099244 -0.174559 0.067222 3.86926 0.80279 11.45121 0.053365 0.074134 0.114300 6.68193 3.85192 20.03274 -0.099244 -0.174559 0.067222 0.26402 5.75309 11.45121 0.053365 0.074134 0.114300 3.21336 9.00021 17.59487 -0.079157 0.417549 -0.356169 3.55471 1.08590 13.87837 0.184730 0.168659 -0.085165 6.81859 4.04992 17.59487 -0.079157 0.417549 -0.356169 -0.05052 6.03620 13.87837 0.184730 0.168659 -0.085165 1.98750 7.14047 18.62131 0.137307 0.018906 0.180303 5.24263 2.41445 12.70738 -0.236339 -0.087101 -0.089864 5.59274 2.19017 18.62131 0.137307 0.018906 0.180303 1.63739 7.36474 12.70738 -0.236339 -0.087101 -0.089864 1.41277 0.84728 16.35463 -0.025222 -0.103187 -0.054172 5.37211 8.98279 14.31437 0.036235 0.150896 -0.062333 5.01800 5.79757 16.35463 -0.025222 -0.103187 -0.054172 1.76688 4.03249 14.31437 0.036235 0.150896 -0.062333 2.29697 4.90013 16.98985 -0.027184 -0.071416 -0.090913 4.83938 4.82119 13.73324 0.129390 -0.074870 -0.152434 5.90220 -0.05017 16.98985 -0.027184 -0.071416 -0.090913 1.23414 9.77149 13.73324 0.129390 -0.074870 -0.152434 0.59949 7.85773 15.74456 -0.225488 -0.178975 -0.034385 6.71344 1.92634 14.73575 -0.093378 0.084468 -0.046236 4.20473 2.90744 15.74456 -0.225488 -0.178975 -0.034385 3.10821 6.87664 14.73575 -0.093378 0.084468 -0.046236 1.08338 0.51867 20.52878 0.093534 -0.056150 -0.012922 1.13047 8.06331 22.41595 0.020054 -0.005925 -0.320855 4.68861 5.46896 20.52878 0.093534 -0.056150 -0.012922 4.73571 3.11302 22.41595 0.020054 -0.005925 -0.320855 1.54322 5.33333 20.65513 -0.033748 -0.046858 -0.086508 1.97759 2.62756 21.99819 0.003862 -0.016227 0.003605 5.14845 0.38303 20.65513 -0.033748 -0.046858 -0.086508 5.58283 7.57786 21.99819 0.003862 -0.016227 0.003605 3.12957 5.31401 23.04976 0.005189 -0.075147 -0.021178 3.27573 3.04706 19.49007 -0.046358 -0.008557 -0.028087 6.73481 0.36371 23.04976 0.005189 -0.075147 -0.021178 6.88097 7.99735 19.49007 -0.046358 -0.008557 -0.028087 1.24104 1.35182 17.17170 -0.059941 0.026663 -0.009061 5.73437 8.55639 13.45025 -0.132767 -0.072928 0.074685 4.84628 6.30211 17.17170 -0.059941 0.026663 -0.009061 2.12913 3.60609 13.45025 -0.132767 -0.072928 0.074685 2.14300 0.23508 16.56287 0.044967 -0.038861 0.064297 4.68515 9.67357 14.05742 0.092052 -0.058346 -0.002230 5.74824 5.18537 16.56287 0.044967 -0.038861 0.064297 1.07991 4.72328 14.05742 0.092052 -0.058346 -0.002230 1.41469 4.50052 16.83909 0.086843 0.020118 -0.081470 5.70079 5.33865 13.75580 -0.014140 -0.081768 -0.064122 5.01992 9.45081 16.83909 0.086843 0.020118 -0.081470 2.09555 0.38836 13.75580 -0.014140 -0.081768 -0.064122 2.10317 5.80540 17.31195 -0.010496 0.005726 -0.021781 4.99153 3.98744 13.20340 0.088883 0.142935 -0.079164 5.70840 0.85510 17.31195 -0.010496 0.005726 -0.021781 1.38630 8.93773 13.20340 0.088883 0.142935 -0.079164 1.53144 7.76304 15.44004 0.255188 0.094601 0.153484 6.20498 2.04712 13.84596 -0.088548 -0.019872 0.032991 5.13668 2.81275 15.44004 0.255188 0.094601 0.153484 2.59974 6.99742 13.84596 -0.088548 -0.019872 0.032991 0.18454 7.15362 15.14475 -0.133799 0.028834 -0.041604 0.34315 2.42624 14.62061 -0.054065 0.028716 0.023563 3.78977 2.20332 15.14475 -0.133799 0.028834 -0.041604 3.94839 7.37654 14.62061 -0.054065 0.028716 0.023563 0.88697 1.15458 19.74719 -0.022747 0.001611 0.047318 0.80728 7.13416 22.42501 0.281348 0.201259 -0.114896 4.49220 6.10487 19.74719 -0.022747 0.001611 0.047318 4.41252 2.18387 22.42501 0.281348 0.201259 -0.114896 1.85701 9.84356 20.20480 -0.030027 -0.010996 0.172748 2.03056 8.04482 22.01406 -0.341940 -0.133923 -0.123228 5.46225 4.89327 20.20480 -0.030027 -0.010996 0.172748 5.63580 3.09453 22.01406 -0.341940 -0.133923 -0.123228 0.74363 4.76303 20.39714 0.085255 0.120908 -0.036281 1.12886 2.80962 22.44155 0.028059 0.003604 0.013141 4.34887 -0.18727 20.39714 0.085255 0.120908 -0.036281 4.73409 7.75991 22.44155 0.028059 0.003604 0.013141 1.67305 5.96428 19.88948 0.068789 0.018018 0.084938 1.77903 1.82810 21.41567 -0.081257 0.052275 0.038708 5.27828 1.01399 19.88948 0.068789 0.018018 0.084938 5.38427 6.77839 21.41567 -0.081257 0.052275 0.038708 2.39532 5.04397 23.63814 0.088783 0.094894 0.009291 2.46458 2.92904 18.93328 0.064703 0.083642 0.106532 6.00055 0.09367 23.63814 0.088783 0.094894 0.009291 6.06981 7.87933 18.93328 0.064703 0.083642 0.106532 0.34085 0.06831 23.50428 -0.080788 -0.045143 0.030919 0.46928 7.79420 18.92747 -0.075327 0.017512 0.134254 3.94608 5.01860 23.50428 -0.080788 -0.045143 0.030919 4.07452 2.84391 18.92747 -0.075327 0.017512 0.134254 ----------------------------------------------------------------------------------- total drift: -0.010290 -0.057344 0.004319 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4650866832 eV energy without entropy= -503.4417102901 energy(sigma->0) = -503.45339849 d Force = 0.5009618E-01[ 0.405E-01, 0.596E-01] d Energy = 0.5009048E-01 0.570E-05 d Force = 0.7661002E+01[ 0.774E+01, 0.759E+01] d Ewald = 0.7660921E+01 0.805E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050090 1 .order -0.050096 -0.059644 -0.040549 (g-gl).g = 0.321E+00 g.g = 0.360E+00 gl.gl = 0.405E+00 g(Force) = 0.360E+00 g(Stress)= 0.000E+00 ortho = 0.510E-02 gamma = 0.79267 trial = 0.16404 opt step = 0.51238 (harmonic = 0.51238) maximal distance =0.03189502 next E = -503.508146 (d E = -0.09315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2461766E-01 (-0.3694385E+01) number of electron 320.0000010 magnetization augmentation part 24.2485393 magnetization free energy = -0.498357809686E+03 energy without entropy= -0.498336140494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7163546E-01 (-0.8103815E-01) number of electron 320.0000010 magnetization augmentation part 24.2366662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 0.9309 free energy = -0.498429445142E+03 energy without entropy= -0.498400789086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3018752E-02 (-0.2538663E-02) number of electron 320.0000010 magnetization augmentation part 24.2545040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 1.0228 1.0228 free energy = -0.498426426390E+03 energy without entropy= -0.498406328565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2373561E-01 (-0.2321720E-01) number of electron 320.0000010 magnetization augmentation part 24.2063312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 1.6884 1.0818 0.2287 free energy = -0.498450162003E+03 energy without entropy= -0.498417433117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2566204E-01 (-0.2809286E-02) number of electron 320.0000010 magnetization augmentation part 24.2494460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0346 2.1004 0.9021 0.9021 0.2335 free energy = -0.498424499959E+03 energy without entropy= -0.498403931410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1102455E-02 (-0.3050480E-02) number of electron 320.0000010 magnetization augmentation part 24.2449940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 2.3998 0.9108 0.9108 0.2860 0.2860 free energy = -0.498425602414E+03 energy without entropy= -0.498406299105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1704093E-02 (-0.2367286E-02) number of electron 320.0000010 magnetization augmentation part 24.2485268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0115 2.4400 1.1024 1.1024 0.9170 0.2537 0.2537 free energy = -0.498423898321E+03 energy without entropy= -0.498403303304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7661110E-03 (-0.4738049E-04) number of electron 320.0000010 magnetization augmentation part 24.2478500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1208 2.5098 1.8619 1.1735 0.9991 0.7868 0.2573 0.2573 free energy = -0.498423132210E+03 energy without entropy= -0.498402325721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.5891721E-03 (-0.5399674E-04) number of electron 320.0000010 magnetization augmentation part 24.2434282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 2.4833 1.4235 1.4235 1.0015 1.0015 0.7943 0.2576 0.2576 free energy = -0.498422543038E+03 energy without entropy= -0.498399154353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8375035E-05 (-0.1361279E-03) number of electron 320.0000010 magnetization augmentation part 24.2447314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 2.4795 1.2430 1.2430 1.1203 1.1203 0.6142 0.6142 0.2572 0.2572 free energy = -0.498422551413E+03 energy without entropy= -0.498399508277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2521347E-04 (-0.2225747E-04) number of electron 320.0000010 magnetization augmentation part 24.2459237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 2.2979 2.0687 1.2353 1.2353 1.0768 0.9211 0.9211 0.7910 0.2573 0.2573 free energy = -0.498422526200E+03 energy without entropy= -0.498400169421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5280188E-05 (-0.9151887E-05) number of electron 320.0000010 magnetization augmentation part 24.2459237 magnetization free energy = -0.498422520920E+03 energy without entropy= -0.498399343878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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-.705E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10765 -0.11218 15.14747 -0.139572 0.079388 0.195367 3.49758 4.83812 15.14747 -0.139572 0.079388 0.195367 6.76317 9.13934 21.15289 0.154604 -0.027461 -0.080005 3.15793 4.18904 21.15289 0.154604 -0.027461 -0.080005 3.15735 8.05847 18.70324 0.062486 0.501180 -0.097089 3.87584 1.78457 12.51565 -0.101115 -0.098790 -0.157004 6.76258 3.10818 18.70324 0.062486 0.501180 -0.097089 0.27060 6.73487 12.51565 -0.101115 -0.098790 -0.157004 0.81930 2.30010 18.72312 -0.126487 -0.229162 0.110124 6.47963 7.81005 12.32256 0.053536 -0.044540 0.090578 4.42453 7.25039 18.72312 -0.126487 -0.229162 0.110124 2.87439 2.85975 12.32256 0.053536 -0.044540 0.090578 3.07843 8.79543 20.05442 -0.083574 -0.311366 -0.085254 3.86295 0.79862 11.45797 0.062237 -0.002486 0.057513 6.68367 3.84514 20.05442 -0.083574 -0.311366 -0.085254 0.25772 5.74891 11.45797 0.062237 -0.002486 0.057513 3.20298 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0.038262 0.89022 1.14717 19.74962 0.006095 -0.032976 0.112231 0.81243 7.13142 22.41602 0.309128 0.177021 -0.139735 4.49545 6.09747 19.74962 0.006095 -0.032976 0.112231 4.41767 2.18112 22.41602 0.309128 0.177021 -0.139735 1.86111 9.84490 20.21467 0.097079 -0.115124 0.131998 2.02349 8.05365 21.98227 -0.186645 -0.184822 -0.186386 5.46634 4.89460 20.21467 0.097079 -0.115124 0.131998 5.62873 3.10336 21.98227 -0.186645 -0.184822 -0.186386 0.74967 4.76950 20.39125 -0.014253 0.063217 -0.051500 1.13354 2.81355 22.44919 -0.040540 0.008578 0.042122 4.35490 -0.18079 20.39125 -0.014253 0.063217 -0.051500 4.73878 7.76384 22.44919 -0.040540 0.008578 0.042122 1.68278 5.96422 19.87326 0.046363 0.026322 0.091422 1.77385 1.83454 21.41237 -0.070796 0.064340 0.080202 5.28802 1.01393 19.87326 0.046363 0.026322 0.091422 5.37909 6.78483 21.41237 -0.070796 0.064340 0.080202 2.39371 5.05474 23.63935 0.077802 0.078575 0.029799 2.46801 2.94093 18.94004 -0.059065 0.058257 -0.012789 5.99894 0.10444 23.63935 0.077802 0.078575 0.029799 6.07324 7.89123 18.94004 -0.059065 0.058257 -0.012789 0.34140 0.06538 23.50448 -0.084429 -0.059922 0.035583 0.46995 7.79230 18.93344 -0.092234 0.032223 0.139983 3.94663 5.01567 23.50448 -0.084429 -0.059922 0.035583 4.07519 2.84201 18.93344 -0.092234 0.032223 0.139983 ----------------------------------------------------------------------------------- total drift: -0.026865 -0.065678 -0.016076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.5087733163 eV energy without entropy= -503.4855962749 energy(sigma->0) = -503.49718480 d Force = 0.4409563E-01[ 0.208E-02, 0.861E-01] d Energy = 0.4368663E-01 0.409E-03 d Force = 0.1676458E+02[ 0.171E+02, 0.164E+02] d Ewald = 0.1676399E+02 0.591E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3126534E-01 (-0.8394479E+00) number of electron 320.0000018 magnetization augmentation part 24.2620518 magnetization free energy = -0.498453791535E+03 energy without entropy= -0.498432312874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1598547E-01 (-0.1770586E-01) number of electron 320.0000018 magnetization augmentation part 24.2527532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 0.9001 free energy = -0.498469777003E+03 energy without entropy= -0.498445426640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1237363E-03 (-0.1145692E-02) number of electron 320.0000018 magnetization augmentation part 24.2606787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6775 0.8590 0.4960 free energy = -0.498469900739E+03 energy without entropy= -0.498449303538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3796006E-02 (-0.7433225E-02) number of electron 320.0000018 magnetization augmentation part 24.2570536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 1.2027 1.2027 0.1426 free energy = -0.498473696745E+03 energy without entropy= -0.498453482536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5061737E-02 (-0.1151726E-02) number of electron 320.0000018 magnetization augmentation part 24.2533443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 2.0657 1.0963 0.6622 0.1453 free energy = -0.498468635008E+03 energy without entropy= -0.498444741022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2839751E-04 (-0.9250600E-04) number of electron 320.0000018 magnetization augmentation part 24.2594884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 2.4716 1.0562 1.0562 0.5532 0.1452 free energy = -0.498468606611E+03 energy without entropy= -0.498446862275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1582494E-04 (-0.2933782E-04) number of electron 320.0000018 magnetization augmentation part 24.2572440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 2.5587 1.1280 1.1280 0.1452 0.7845 0.5262 free energy = -0.498468590786E+03 energy without entropy= -0.498446085729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7904877E-05 (-0.1375933E-04) number of electron 320.0000018 magnetization augmentation part 24.2573967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.6448 1.2868 1.2868 0.1452 0.9038 0.9038 0.5469 free energy = -0.498468582881E+03 energy without entropy= -0.498446129257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2026569E-05 (-0.3299626E-05) number of electron 320.0000018 magnetization augmentation part 24.2573967 magnetization free energy = -0.498468580854E+03 energy without entropy= -0.498446074065E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4818 2 -41.4818 3 -44.8236 4 -44.8236 5 -99.8634 6 -96.0526 7 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-.779E-04 0.121E-02 0.383E+02 0.609E+01 -.130E+02 -.449E+02 -.694E+01 0.854E+01 0.657E+01 0.874E+00 0.442E+01 -.583E-04 0.120E-03 -.135E-02 -.688E+02 0.141E+02 -.223E+03 0.758E+02 -.164E+02 0.227E+03 -.699E+01 0.230E+01 -.371E+01 0.605E-04 -.575E-04 0.106E-02 -.313E+02 0.114E+02 -.153E+02 0.374E+02 -.130E+02 0.112E+02 -.604E+01 0.165E+01 0.420E+01 0.154E-03 0.341E-04 -.118E-02 -.688E+02 0.141E+02 -.223E+03 0.758E+02 -.164E+02 0.227E+03 -.699E+01 0.230E+01 -.371E+01 0.606E-04 -.524E-04 0.106E-02 -.313E+02 0.114E+02 -.153E+02 0.374E+02 -.130E+02 0.112E+02 -.604E+01 0.165E+01 0.420E+01 0.157E-03 0.891E-04 -.101E-02 ----------------------------------------------------------------------------------------------- -.223E+02 0.926E+02 0.742E+02 0.519E-12 0.369E-12 -.977E-13 0.223E+02 -.927E+02 -.741E+02 0.367E-02 -.165E-01 -.123E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10908 -0.11344 15.14632 -0.105678 0.085566 0.173399 3.49616 4.83686 15.14632 -0.105678 0.085566 0.173399 6.76206 9.14064 21.15402 0.162491 -0.036281 -0.082067 3.15683 4.19034 21.15402 0.162491 -0.036281 -0.082067 3.15766 8.06140 18.70938 0.044138 0.225813 -0.080155 3.87559 1.78148 12.51618 -0.111308 0.008625 -0.081681 6.76290 3.11111 18.70938 0.044138 0.225813 -0.080155 0.27035 6.73178 12.51618 -0.111308 0.008625 -0.081681 0.81905 2.29666 18.72802 -0.191350 -0.103602 0.061607 6.47888 7.80624 12.32614 0.003334 -0.009563 0.082830 4.42428 7.24696 18.72802 -0.191350 -0.103602 0.061607 2.87365 2.85595 12.32614 0.003334 -0.009563 0.082830 3.07826 8.78892 20.06305 -0.066408 -0.232213 -0.061772 3.86087 0.79675 11.46161 0.051794 -0.111849 -0.045889 6.68349 3.83863 20.06305 -0.066408 -0.232213 -0.061772 0.25563 5.74704 11.46161 0.051794 -0.111849 -0.045889 3.19771 9.01284 17.61510 -0.019245 -0.012578 0.144288 3.57143 1.08818 13.88129 0.105220 0.001596 0.161508 6.80295 4.06254 17.61510 -0.019245 -0.012578 0.144288 -0.03381 6.03848 13.88129 0.105220 0.001596 0.161508 1.98489 7.13409 18.64038 0.259779 0.093196 0.122082 5.23432 2.41485 12.69345 0.058769 -0.014819 -0.016078 5.59013 2.18379 18.64038 0.259779 0.093196 0.122082 1.62908 7.36514 12.69345 0.058769 -0.014819 -0.016078 1.39849 0.83036 16.35584 0.028140 -0.013625 0.087756 5.36674 8.97731 14.31626 0.070308 0.186524 0.015791 5.00372 5.78065 16.35584 0.028140 -0.013625 0.087756 1.76151 4.02701 14.31626 0.070308 0.186524 0.015791 2.29425 4.89160 16.99834 0.028878 0.094654 -0.098744 4.83819 4.82137 13.71406 0.017800 0.063081 0.052976 5.89948 -0.05869 16.99834 0.028878 0.094654 -0.098744 1.23296 9.77167 13.71406 0.017800 0.063081 0.052976 0.59022 7.85886 15.74650 0.303243 -0.111847 -0.085599 6.70637 1.92464 14.72681 0.062250 0.101676 0.129622 4.19546 2.90856 15.74650 0.303243 -0.111847 -0.085599 3.10114 6.87494 14.72681 0.062250 0.101676 0.129622 1.09458 0.51667 20.53932 -0.092770 0.057761 0.006521 1.13937 8.05790 22.40092 -0.173571 0.205410 -0.203190 4.69981 5.46696 20.53932 -0.092770 0.057761 0.006521 4.74461 3.10760 22.40092 -0.173571 0.205410 -0.203190 1.54729 5.34204 20.63851 0.098813 -0.046323 0.020275 1.97764 2.63085 22.00047 0.017556 0.000294 -0.014002 5.15252 0.39174 20.63851 0.098813 -0.046323 0.020275 5.58288 7.58114 22.00047 0.017556 0.000294 -0.014002 3.13032 5.29494 23.04169 0.009699 -0.002084 -0.032411 3.27797 3.05872 19.49485 0.022195 0.014012 0.119707 6.73555 0.34465 23.04169 0.009699 -0.002084 -0.032411 6.88321 8.00902 19.49485 0.022195 0.014012 0.119707 1.23469 1.35934 17.16298 -0.043645 -0.064996 -0.132841 5.73139 8.54610 13.45607 -0.110641 -0.108705 0.002992 4.83992 6.30964 17.16298 -0.043645 -0.064996 -0.132841 2.12615 3.59580 13.45607 -0.110641 -0.108705 0.002992 2.14198 0.23453 16.57234 -0.035232 -0.004653 0.047431 4.70002 9.68537 14.05477 0.014365 -0.077203 -0.016839 5.74721 5.18482 16.57234 -0.035232 -0.004653 0.047431 1.09479 4.73508 14.05477 0.014365 -0.077203 -0.016839 1.41361 4.50928 16.81439 -0.020159 -0.054362 -0.074840 5.70028 5.33194 13.74835 0.016865 -0.083703 -0.082137 5.01884 9.45958 16.81439 -0.020159 -0.054362 -0.074840 2.09505 0.38164 13.74835 0.016865 -0.083703 -0.082137 2.10031 5.80405 17.30550 0.017155 -0.077440 -0.027358 4.98534 3.98259 13.19890 0.151968 0.016178 -0.212035 5.70554 0.85375 17.30550 0.017155 -0.077440 -0.027358 1.38010 8.93289 13.19890 0.151968 0.016178 -0.212035 1.53725 7.77535 15.45081 -0.167633 0.097806 0.264269 6.20815 2.04524 13.84020 -0.194421 0.011344 -0.130944 5.14248 2.82505 15.45081 -0.167633 0.097806 0.264269 2.60292 6.99553 13.84020 -0.194421 0.011344 -0.130944 0.19600 7.15198 15.14161 -0.204317 -0.060909 -0.124701 0.33293 2.43508 14.62124 -0.090445 -0.013205 0.020337 3.80123 2.20168 15.14161 -0.204317 -0.060909 -0.124701 3.93817 7.38538 14.62124 -0.090445 -0.013205 0.020337 0.89172 1.14352 19.75197 -0.002293 0.001648 0.075486 0.81820 7.13220 22.41046 0.251199 0.054821 -0.140616 4.49696 6.09382 19.75197 -0.002293 0.001648 0.075486 4.42343 2.18190 22.41046 0.251199 0.054821 -0.140616 1.86402 9.84419 20.22053 0.086660 -0.106860 0.131537 2.01826 8.05548 21.96611 -0.099208 -0.177131 -0.222689 5.46925 4.89390 20.22053 0.086660 -0.106860 0.131537 5.62350 3.10518 21.96611 -0.099208 -0.177131 -0.222689 0.75218 4.77308 20.38806 -0.034537 0.048441 -0.045126 1.13516 2.81538 22.45305 -0.000823 -0.001063 0.018890 4.35741 -0.17721 20.38806 -0.034537 0.048441 -0.045126 4.74039 7.76568 22.45305 -0.000823 -0.001063 0.018890 1.68762 5.96449 19.86711 0.051210 0.059402 0.063675 1.77076 1.83811 21.41181 -0.070661 0.030177 0.062040 5.29285 1.01420 19.86711 0.051210 0.059402 0.063675 5.37600 6.78841 21.41181 -0.070661 0.030177 0.062040 2.39387 5.06039 23.64022 0.059135 0.070797 0.037246 2.46886 2.94685 18.94289 -0.069560 0.046151 -0.025592 5.99911 0.11010 23.64022 0.059135 0.070797 0.037246 6.07409 7.89715 18.94289 -0.069560 0.046151 -0.025592 0.34069 0.06341 23.50497 -0.064204 -0.067592 0.039447 0.46921 7.79183 18.93766 -0.024851 0.017635 0.095598 3.94592 5.01370 23.50497 -0.064204 -0.067592 0.039447 4.07445 2.84153 18.93766 -0.024851 0.017635 0.095598 ----------------------------------------------------------------------------------- total drift: -0.018583 -0.063751 0.018580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.5565714966 eV energy without entropy= -503.5340647075 energy(sigma->0) = -503.54531810 d Force = 0.4773563E-01[ 0.400E-01, 0.554E-01] d Energy = 0.4779818E-01-0.626E-04 d Force =-0.1022006E+02[-0.101E+02,-0.103E+02] d Ewald =-0.1022015E+02 0.857E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.047798 1 .order -0.047736 -0.055435 -0.040036 (g-gl).g = 0.237E+00 g.g = 0.233E+00 gl.gl = 0.360E+00 g(Force) = 0.233E+00 g(Stress)= 0.000E+00 ortho = 0.598E-02 gamma = 0.65949 trial = 0.23371 opt step = 0.84136 (harmonic = 0.84136) maximal distance =0.03107876 next E = -503.608557 (d E = -0.09978) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5323362E-01 (-0.5670365E+01) number of electron 320.0000027 magnetization augmentation part 24.2981106 magnetization free energy = -0.498415349266E+03 energy without entropy= -0.498394494982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1085837E+00 (-0.1201741E+00) number of electron 320.0000027 magnetization augmentation part 24.2927000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 0.9036 free energy = -0.498523932991E+03 energy without entropy= -0.498502441764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5664753E-02 (-0.2302214E-02) number of electron 320.0000027 magnetization augmentation part 24.2889261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 1.2372 1.2372 free energy = -0.498518268238E+03 energy without entropy= -0.498497207044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2145081E-01 (-0.1489977E-01) number of electron 320.0000027 magnetization augmentation part 24.2703648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0080 1.3808 1.3808 0.2622 free energy = -0.498539719044E+03 energy without entropy= -0.498513452542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2205949E-01 (-0.1534942E-02) number of electron 320.0000027 magnetization augmentation part 24.2929015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 1.8674 1.1202 0.5610 0.3626 free energy = -0.498517659550E+03 energy without entropy= -0.498497617733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2937598E-03 (-0.4490001E-02) number of electron 320.0000027 magnetization augmentation part 24.2869336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 2.4799 1.0535 1.0535 0.3203 0.3203 free energy = -0.498517953310E+03 energy without entropy= -0.498498036125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1300534E-02 (-0.2019807E-02) number of electron 320.0000027 magnetization augmentation part 24.2897739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 2.5934 1.0646 1.0646 0.8286 0.3012 0.3012 free energy = -0.498516652776E+03 energy without entropy= -0.498495993258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2654327E-03 (-0.1042447E-03) number of electron 320.0000027 magnetization augmentation part 24.2888074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 2.6141 1.3213 1.3213 0.9354 0.9354 0.3011 0.3011 free energy = -0.498516387343E+03 energy without entropy= -0.498495520873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4776770E-04 (-0.9684693E-05) number of electron 320.0000027 magnetization augmentation part 24.2885633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 2.5996 1.9161 1.2406 0.9318 0.9318 0.9106 0.3011 0.3011 free energy = -0.498516339576E+03 energy without entropy= -0.498495393930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2599537E-04 (-0.1178723E-04) number of electron 320.0000027 magnetization augmentation part 24.2884007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 2.5252 1.7473 1.3008 0.9560 0.9560 0.9251 0.9251 0.3012 0.3012 free energy = -0.498516313580E+03 energy without entropy= -0.498495236718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1207140E-05 (-0.1835850E-05) number of electron 320.0000027 magnetization augmentation part 24.2884007 magnetization free energy = -0.498516314787E+03 energy without entropy= -0.498495227264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5253 2 -41.5253 3 -44.7772 4 -44.7772 5 -99.8600 6 -96.0336 7 -99.8601 8 -96.0336 9 -79.6144 10 -75.7585 11 -79.6143 12 -75.7588 13 -79.7758 14 -75.4367 15 -79.7758 16 -75.4366 17 -79.2181 18 -76.1490 19 -79.2181 20 -76.1490 21 -79.5124 22 -75.9997 23 -79.5124 24 -75.9996 25 -78.3593 26 -77.0436 27 -78.3593 28 -77.0437 29 -78.6706 30 -76.4585 31 -78.6706 32 -76.4586 33 -77.4682 34 -77.4778 35 -77.4683 36 -77.4777 37 -80.4694 38 -81.3261 39 -80.4694 40 -81.3261 41 -80.2283 42 -81.1282 43 -80.2283 44 -81.1282 45 -81.8178 46 -79.9004 47 -81.8178 48 -79.9004 49 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-.143E+02 0.105E+02 -.615E+01 0.177E+01 0.426E+01 0.116E-03 -.500E-04 0.961E-03 ----------------------------------------------------------------------------------------------- -.249E+02 0.856E+02 0.763E+02 -.711E-14 -.174E-12 0.405E-12 0.249E+02 -.857E+02 -.768E+02 0.451E-02 0.468E-02 0.434E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11279 -0.11671 15.14332 -0.020449 0.099573 0.123235 3.49244 4.83358 15.14332 -0.020449 0.099573 0.123235 6.75919 9.14401 21.15696 0.178908 -0.044528 -0.080322 3.15395 4.19372 21.15696 0.178908 -0.044528 -0.080322 3.15849 8.06901 18.72533 -0.002242 -0.491975 -0.035883 3.87493 1.77344 12.51756 -0.136576 0.295514 0.134947 6.76372 3.11872 18.72533 -0.002242 -0.491975 -0.035883 0.26970 6.72374 12.51756 -0.136576 0.295514 0.134947 0.81838 2.28772 18.74074 -0.343138 0.237011 -0.069719 6.47695 7.79634 12.33543 -0.130914 0.057909 0.070022 4.42362 7.23802 18.74074 -0.343138 0.237011 -0.069719 2.87171 2.84604 12.33543 -0.130914 0.057909 0.070022 3.07781 8.77200 20.08550 0.003148 -0.025656 -0.016497 3.85544 0.79187 11.47108 0.032686 -0.412576 -0.338377 6.68304 3.82170 20.08550 0.003148 -0.025656 -0.016497 0.25020 5.74217 11.47108 0.032686 -0.412576 -0.338377 3.18402 9.02252 17.63394 0.068435 0.001592 0.185865 3.58755 1.09093 13.88602 0.021055 -0.106677 0.263723 6.78925 4.07222 17.63394 0.068435 0.001592 0.185865 -0.01769 6.04122 13.88602 0.021055 -0.106677 0.263723 1.98748 7.12960 18.65889 0.333828 0.262423 0.013928 5.22685 2.41450 12.68164 0.300706 0.053528 0.026809 5.59271 2.17931 18.65889 0.333828 0.262423 0.013928 1.62161 7.36479 12.68164 0.300706 0.053528 0.026809 1.38606 0.81794 16.35982 0.239427 -0.203845 -0.060064 5.36198 8.97840 14.31759 0.305497 -0.040242 0.074103 4.99130 5.76824 16.35982 0.239427 -0.203845 -0.060064 1.75675 4.02810 14.31759 0.305497 -0.040242 0.074103 2.29431 4.88938 17.00439 -0.195170 -0.242596 -0.274926 4.83936 4.82378 13.69915 -0.214533 -0.066731 0.103816 5.89954 -0.06091 17.00439 -0.195170 -0.242596 -0.274926 1.23412 9.77407 13.69915 -0.214533 -0.066731 0.103816 0.59137 7.85678 15.74536 -0.007842 -0.022695 0.034065 6.70422 1.92658 14.72263 -0.236656 -0.063430 0.082601 4.19661 2.90649 15.74536 -0.007842 -0.022695 0.034065 3.09898 6.87688 14.72263 -0.236656 -0.063430 0.082601 1.10160 0.51709 20.54707 -0.076753 -0.052599 0.117393 1.14332 8.05532 22.38407 -0.194504 0.511993 -0.115541 4.70683 5.46739 20.54707 -0.076753 -0.052599 0.117393 4.74856 3.10502 22.38407 -0.194504 0.511993 -0.115541 1.55231 5.34849 20.62477 0.141542 -0.112651 0.148376 1.97889 2.63258 22.00115 -0.089966 0.113110 0.103730 5.15755 0.39820 20.62477 0.141542 -0.112651 0.148376 5.58413 7.58288 22.00115 -0.089966 0.113110 0.103730 3.13120 5.27926 23.03465 -0.032013 0.056755 -0.008361 3.28145 3.06798 19.50020 -0.152486 0.047730 0.219450 6.73644 0.32896 23.03465 -0.032013 0.056755 -0.008361 6.88668 8.01828 19.50020 -0.152486 0.047730 0.219450 1.22910 1.36312 17.15170 -0.088100 0.050341 0.063128 5.72672 8.53555 13.46067 -0.106419 -0.088875 0.018725 4.83434 6.31342 17.15170 -0.088100 0.050341 0.063128 2.12149 3.58525 13.46067 -0.106419 -0.088875 0.018725 2.14165 0.23313 16.58120 -0.195861 0.104823 0.002437 4.71391 9.69193 14.05289 -0.203083 0.093755 -0.091644 5.74689 5.18343 16.58120 -0.195861 0.104823 0.002437 1.10867 4.74163 14.05289 -0.203083 0.093755 -0.091644 1.41058 4.51454 16.79276 0.220779 0.028364 -0.007106 5.69901 5.32412 13.74064 0.181535 0.016567 -0.067020 5.01582 9.46483 16.79276 0.220779 0.028364 -0.007106 2.09377 0.37383 13.74064 0.181535 0.016567 -0.067020 2.09864 5.79935 17.29894 -0.017564 0.189229 0.080948 4.98344 3.97895 13.19106 0.156940 0.032072 -0.217340 5.70388 0.84906 17.29894 -0.017564 0.189229 0.080948 1.37821 8.92924 13.19106 0.156940 0.032072 -0.217340 1.53671 7.78784 15.46587 0.060941 0.012777 0.130605 6.20658 2.04385 13.83240 -0.171739 0.026662 -0.058812 5.14194 2.83755 15.46587 0.060941 0.012777 0.130605 2.60134 6.99415 13.83240 -0.171739 0.026662 -0.058812 0.20037 7.14942 15.13672 -0.123772 -0.056580 -0.142040 0.32095 2.44085 14.62253 0.169819 0.123698 -0.023974 3.80561 2.19912 15.13672 -0.123772 -0.056580 -0.142040 3.92618 7.39114 14.62253 0.169819 0.123698 -0.023974 0.89563 1.13403 19.75805 -0.023771 0.089433 -0.019039 0.83319 7.13423 22.39601 0.100422 -0.277799 -0.138634 4.50087 6.08433 19.75805 -0.023771 0.089433 -0.019039 4.43842 2.18394 22.39601 0.100422 -0.277799 -0.138634 1.87157 9.84235 20.23576 0.058666 -0.083466 0.131318 2.00466 8.06022 21.92408 0.103688 -0.154496 -0.311865 5.47681 4.89206 20.23576 0.058666 -0.083466 0.131318 5.60989 3.10993 21.92408 0.103688 -0.154496 -0.311865 0.75871 4.78238 20.37977 -0.086674 0.011642 -0.027842 1.13936 2.82015 22.46308 0.102846 -0.026181 -0.042585 4.36394 -0.16791 20.37977 -0.086674 0.011642 -0.027842 4.74459 7.77044 22.46308 0.102846 -0.026181 -0.042585 1.70018 5.96519 19.85113 0.063568 0.144934 -0.005972 1.76273 1.84740 21.41035 -0.070496 -0.055200 0.017065 5.30541 1.01490 19.85113 0.063568 0.144934 -0.005972 5.36796 6.79770 21.41035 -0.070496 -0.055200 0.017065 2.39431 5.07508 23.64248 0.033061 0.060731 0.036204 2.47107 2.96224 18.95028 -0.094916 0.015267 -0.057261 5.99954 0.12479 23.64248 0.033061 0.060731 0.036204 6.07631 7.91254 18.95028 -0.094916 0.015267 -0.057261 0.33884 0.05828 23.50624 -0.013202 -0.084687 0.047594 0.46728 7.79059 18.94864 0.151340 -0.023948 -0.019263 3.94408 5.00857 23.50624 -0.013202 -0.084687 0.047594 4.07251 2.84030 18.94864 0.151340 -0.023948 -0.019263 ----------------------------------------------------------------------------------- total drift: -0.027180 -0.088745 0.022942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.6089561564 eV energy without entropy= -503.5878686331 energy(sigma->0) = -503.59841239 d Force = 0.5255973E-01[ 0.102E-02, 0.104E+00] d Energy = 0.5238466E-01 0.175E-03 d Force =-0.2586124E+02[-0.253E+02,-0.264E+02] d Ewald =-0.2586250E+02 0.126E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2831300E-01 (-0.9298134E+00) number of electron 320.0000030 magnetization augmentation part 24.2843117 magnetization free energy = -0.498544626580E+03 energy without entropy= -0.498523428415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1795703E-01 (-0.1960003E-01) number of electron 320.0000030 magnetization augmentation part 24.2876110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9628 0.9628 free energy = -0.498562583615E+03 energy without entropy= -0.498541637134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2430737E-03 (-0.1268935E-02) number of electron 320.0000030 magnetization augmentation part 24.2866029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 0.9734 0.4200 free energy = -0.498562826689E+03 energy without entropy= -0.498542839873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2786721E-02 (-0.7476490E-02) number of electron 320.0000030 magnetization augmentation part 24.2862855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 1.8720 0.9980 0.1389 free energy = -0.498565613409E+03 energy without entropy= -0.498546972047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4187478E-02 (-0.7033278E-03) number of electron 320.0000030 magnetization augmentation part 24.2861226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 2.2891 0.9765 0.9765 0.1423 free energy = -0.498561425932E+03 energy without entropy= -0.498540648746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4989184E-04 (-0.2310848E-03) number of electron 320.0000030 magnetization augmentation part 24.2860103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 2.4012 1.0309 1.0309 0.7922 0.1425 free energy = -0.498561376040E+03 energy without entropy= -0.498540525719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2372654E-04 (-0.3333671E-04) number of electron 320.0000030 magnetization augmentation part 24.2861622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 2.5546 1.0716 1.0716 0.9391 0.9391 0.1426 free energy = -0.498561352313E+03 energy without entropy= -0.498540486127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3720779E-06 (-0.7925470E-05) number of electron 320.0000030 magnetization augmentation part 24.2861622 magnetization free energy = -0.498561352685E+03 energy without entropy= -0.498540489984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5355 2 -41.5355 3 -44.7442 4 -44.7442 5 -99.8559 6 -96.0526 7 -99.8559 8 -96.0508 9 -79.6195 10 -75.7886 11 -79.6195 12 -75.7905 13 -79.7606 14 -75.4377 15 -79.7606 16 -75.4352 17 -79.2118 18 -76.1723 19 -79.2118 20 -76.1718 21 -79.5225 22 -76.0117 23 -79.5224 24 -76.0100 25 -78.3752 26 -77.0546 27 -78.3752 28 -77.0546 29 -78.6884 30 -76.4642 31 -78.6884 32 -76.4641 33 -77.4662 34 -77.4799 35 -77.4661 36 -77.4799 37 -80.4590 38 -81.3010 39 -80.4590 40 -81.3010 41 -80.2114 42 -81.0993 43 -80.2114 44 -81.0993 45 -81.8080 46 -79.9038 47 -81.8080 48 -79.9038 49 -42.3244 50 -39.6377 51 -42.3244 52 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0.105E+02 -.612E+01 0.179E+01 0.423E+01 0.494E-03 0.261E-03 -.114E-02 ----------------------------------------------------------------------------------------------- -.260E+02 0.833E+02 0.788E+02 0.320E-12 -.146E-12 0.510E-11 0.260E+02 -.834E+02 -.788E+02 -.789E-02 -.412E-01 -.945E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11439 -0.11713 15.14320 0.013678 0.095277 0.101534 3.49085 4.83316 15.14320 0.013678 0.095277 0.101534 6.75958 9.14494 21.15741 0.171651 -0.047567 -0.052112 3.15435 4.19464 21.15741 0.171651 -0.047567 -0.052112 3.15878 8.06781 18.73116 0.007457 -0.356971 -0.022990 3.87353 1.77283 12.51922 -0.042142 0.120692 -0.003355 6.76402 3.11752 18.73116 0.007457 -0.356971 -0.022990 0.26830 6.72313 12.51922 -0.042142 0.120692 -0.003355 0.81525 2.28628 18.74504 -0.242699 0.221955 -0.109075 6.47511 7.79302 12.33959 -0.173538 0.084913 0.043697 4.42049 7.23657 18.74504 -0.242699 0.221955 -0.109075 2.86987 2.84273 12.33959 -0.173538 0.084913 0.043697 3.07766 8.76528 20.09398 0.019657 0.014627 0.002369 3.85363 0.78654 11.47188 0.019944 -0.269802 -0.182457 6.68290 3.81499 20.09398 0.019657 0.014627 0.002369 0.24839 5.73684 11.47188 0.019944 -0.269802 -0.182457 3.17933 9.02625 17.64273 0.089285 -0.043230 0.226237 3.59392 1.09108 13.89005 -0.010969 -0.114930 0.239510 6.78457 4.07595 17.64273 0.089285 -0.043230 0.226237 -0.01132 6.04138 13.89005 -0.010969 -0.114930 0.239510 1.99127 7.13008 18.66611 0.179198 0.160588 -0.037278 5.22650 2.41481 12.67733 0.281598 0.046285 0.023442 5.59650 2.17978 18.66611 0.179198 0.160588 -0.037278 1.62126 7.36511 12.67733 0.281598 0.046285 0.023442 1.38330 0.81146 16.36084 0.132789 -0.085484 -0.050683 5.36272 8.97848 14.31872 0.274244 -0.030151 0.055510 4.98853 5.76176 16.36084 0.132789 -0.085484 -0.050683 1.75748 4.02818 14.31872 0.274244 -0.030151 0.055510 2.29269 4.88649 17.00441 -0.128177 -0.110402 -0.235878 4.83801 4.82414 13.69430 -0.165112 -0.086698 0.080994 5.89793 -0.06380 17.00441 -0.128177 -0.110402 -0.235878 1.23277 9.77444 13.69430 -0.165112 -0.086698 0.080994 0.59175 7.85580 15.74521 -0.140124 -0.015077 0.056310 6.70141 1.92680 14.72172 -0.202708 -0.032217 0.040295 4.19698 2.90550 15.74521 -0.140124 -0.015077 0.056310 3.09617 6.87709 14.72172 -0.202708 -0.032217 0.040295 1.10365 0.51681 20.55103 -0.056964 -0.059117 0.095353 1.14321 8.05862 22.37664 -0.138732 0.357024 -0.156207 4.70888 5.46711 20.55103 -0.056964 -0.059117 0.095353 4.74844 3.10833 22.37664 -0.138732 0.357024 -0.156207 1.55543 5.35003 20.62073 0.131190 -0.076797 0.099053 1.97862 2.63420 22.00228 -0.054167 0.083617 0.062588 5.16067 0.39974 20.62073 0.131190 -0.076797 0.099053 5.58385 7.58449 22.00228 -0.054167 0.083617 0.062588 3.13128 5.27371 23.03188 -0.019312 0.067835 0.032978 3.28150 3.07194 19.50410 -0.127659 0.012303 0.130905 6.73651 0.32341 23.03188 -0.019312 0.067835 0.032978 6.88674 8.02224 19.50410 -0.127659 0.012303 0.130905 1.22622 1.36500 17.14790 -0.076431 0.021473 0.031873 5.72404 8.53075 13.46259 -0.097901 -0.072934 0.032434 4.83146 6.31529 17.14790 -0.076431 0.021473 0.031873 2.11880 3.58046 13.46259 -0.097901 -0.072934 0.032434 2.13989 0.23348 16.58462 -0.106266 0.028939 0.031716 4.71754 9.69523 14.05140 -0.191439 0.066469 -0.075777 5.74512 5.18377 16.58462 -0.106266 0.028939 0.031716 1.11231 4.74493 14.05140 -0.191439 0.066469 -0.075777 1.41127 4.51680 16.78439 0.132088 -0.012181 -0.020611 5.70004 5.32126 13.73711 0.138773 0.005087 -0.052307 5.01651 9.46709 16.78439 0.132088 -0.012181 -0.020611 2.09480 0.37096 13.73711 0.138773 0.005087 -0.052307 2.09786 5.79914 17.29710 -0.001792 0.109440 0.060141 4.98403 3.97781 13.18623 0.137098 0.069768 -0.187747 5.70309 0.84884 17.29710 -0.001792 0.109440 0.060141 1.37880 8.92811 13.18623 0.137098 0.069768 -0.187747 1.53701 7.79275 15.47275 0.134662 -0.022268 0.080004 6.20453 2.04354 13.82891 -0.155336 0.026786 -0.012909 5.14225 2.84246 15.47275 0.134662 -0.022268 0.080004 2.59930 6.99384 13.82891 -0.155336 0.026786 -0.012909 0.20101 7.14796 15.13365 -0.064482 -0.023703 -0.115370 0.31777 2.44410 14.62282 0.125934 0.089655 -0.021642 3.80625 2.19766 15.13365 -0.064482 -0.023703 -0.115370 3.92301 7.39439 14.62282 0.125934 0.089655 -0.021642 0.89694 1.13114 19.76023 -0.016361 0.079052 -0.006726 0.83978 7.13268 22.38930 0.099095 -0.162575 -0.127026 4.50217 6.08143 19.76023 -0.016361 0.079052 -0.006726 4.44502 2.18239 22.38930 0.099095 -0.162575 -0.127026 1.87497 9.84094 20.24270 0.037928 -0.067693 0.133213 2.00030 8.06075 21.90533 0.070465 -0.114220 -0.284952 5.48021 4.89065 20.24270 0.037928 -0.067693 0.133213 5.60554 3.11045 21.90533 0.070465 -0.114220 -0.284952 0.76049 4.78605 20.37635 -0.081300 0.005515 -0.009756 1.14183 2.82176 22.46657 0.054478 -0.012496 -0.016543 4.36572 -0.16424 20.37635 -0.081300 0.005515 -0.009756 4.74707 7.77206 22.46657 0.054478 -0.012496 -0.016543 1.70554 5.96668 19.84494 0.055349 0.112021 0.046582 1.75905 1.85051 21.40993 -0.057788 -0.045555 0.035630 5.31077 1.01638 19.84494 0.055349 0.112021 0.046582 5.36428 6.80080 21.40993 -0.057788 -0.045555 0.035630 2.39475 5.08124 23.64365 0.019756 0.057749 0.031034 2.47113 2.96828 18.95264 -0.065521 0.012469 -0.039953 5.99998 0.13094 23.64365 0.019756 0.057749 0.031034 6.07636 7.91858 18.95264 -0.065521 0.012469 -0.039953 0.33803 0.05560 23.50713 -0.016285 -0.080629 0.032007 0.46780 7.78991 18.95269 0.106886 -0.006841 0.015939 3.94326 5.00589 23.50713 -0.016285 -0.080629 0.032007 4.07304 2.83962 18.95269 0.106886 -0.006841 0.015939 ----------------------------------------------------------------------------------- total drift: -0.047550 -0.079430 -0.014740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.6558965255 eV energy without entropy= -503.6350338245 energy(sigma->0) = -503.64546517 d Force = 0.4684239E-01[ 0.398E-01, 0.539E-01] d Energy = 0.4694037E-01-0.980E-04 d Force =-0.4885790E+01[-0.482E+01,-0.495E+01] d Ewald =-0.4885720E+01-0.709E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.046940 1 .order -0.046842 -0.053869 -0.039815 (g-gl).g = 0.313E+00 g.g = 0.308E+00 gl.gl = 0.233E+00 g(Force) = 0.308E+00 g(Stress)= 0.000E+00 ortho = 0.169E-02 gamma = 1.34309 trial = 0.17378 opt step = 0.60363 (harmonic = 0.66609) maximal distance =0.03054544 next E = -503.706623 (d E = -0.09767) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5508444E-01 (-0.5684407E+01) number of electron 320.0000016 magnetization augmentation part 24.2753370 magnetization free energy = -0.498506267876E+03 energy without entropy= -0.498485284840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1109641E+00 (-0.1215028E+00) number of electron 320.0000016 magnetization augmentation part 24.2877132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 0.9829 free energy = -0.498617231992E+03 energy without entropy= -0.498596334175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4288498E-02 (-0.3720607E-02) number of electron 320.0000016 magnetization augmentation part 24.2805336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 0.9242 0.9242 free energy = -0.498612943494E+03 energy without entropy= -0.498593648348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2200942E-01 (-0.3458995E-01) number of electron 320.0000016 magnetization augmentation part 24.2789063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 1.8421 0.9951 0.2682 free energy = -0.498634952910E+03 energy without entropy= -0.498617297646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1756640E-01 (-0.9354263E-03) number of electron 320.0000016 magnetization augmentation part 24.2779640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 2.2357 0.9660 0.9660 0.3592 free energy = -0.498617386507E+03 energy without entropy= -0.498599610297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1207545E-03 (-0.2046849E-01) number of electron 320.0000016 magnetization augmentation part 24.2780999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 2.3396 1.0410 1.0410 0.4242 0.4242 free energy = -0.498617507262E+03 energy without entropy= -0.498599743306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8502732E-02 (-0.1379311E-02) number of electron 320.0000016 magnetization augmentation part 24.2784930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 2.4086 1.0568 1.0568 0.5930 0.4391 0.4391 free energy = -0.498609004530E+03 energy without entropy= -0.498588100968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8628208E-04 (-0.2236856E-03) number of electron 320.0000016 magnetization augmentation part 24.2784893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 2.6172 1.1783 1.1783 0.7668 0.7668 0.4607 0.4607 free energy = -0.498609090812E+03 energy without entropy= -0.498588258522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1973633E-03 (-0.6389681E-03) number of electron 320.0000016 magnetization augmentation part 24.2786546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 2.6505 1.3127 1.3127 1.0547 1.0547 0.4669 0.5056 0.5056 free energy = -0.498609288175E+03 energy without entropy= -0.498588638033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1005014E-03 (-0.9355463E-03) number of electron 320.0000016 magnetization augmentation part 24.2787051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 2.6638 2.0686 1.0268 1.0268 0.8988 0.8988 0.4687 0.4687 0.4331 free energy = -0.498609187674E+03 energy without entropy= -0.498588469588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2645961E-03 (-0.1910868E-03) number of electron 320.0000016 magnetization augmentation part 24.2787385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 2.7603 2.1242 1.1668 1.1668 0.9474 0.9474 0.8337 0.4667 0.4667 0.4290 free energy = -0.498608923078E+03 energy without entropy= -0.498587980974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1901244E-06 (-0.8621578E-05) number of electron 320.0000016 magnetization augmentation part 24.2787385 magnetization free energy = -0.498608923268E+03 energy without entropy= -0.498587976182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5824 2 -41.5825 3 -44.6425 4 -44.6425 5 -99.8424 6 -96.1298 7 -99.8424 8 -96.1293 9 -79.6273 10 -75.9019 11 -79.6273 12 -75.9027 13 -79.7162 14 -75.4739 15 -79.7163 16 -75.4725 17 -79.1945 18 -76.2597 19 -79.1945 20 -76.2598 21 -79.5446 22 -76.0734 23 -79.5447 24 -76.0725 25 -78.4259 26 -77.1085 27 -78.4259 28 -77.1085 29 -78.7398 30 -76.5063 31 -78.7398 32 -76.5063 33 -77.4793 34 -77.5089 35 -77.4794 36 -77.5088 37 -80.4185 38 -81.2087 39 -80.4185 40 -81.2088 41 -80.1544 42 -81.0028 43 -80.1544 44 -81.0028 45 -81.7525 46 -79.9040 47 -81.7525 48 -79.9039 49 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-.157E+02 0.105E+02 -.603E+01 0.185E+01 0.416E+01 0.176E-04 0.197E-04 -.225E-02 ----------------------------------------------------------------------------------------------- -.287E+02 0.774E+02 0.850E+02 -.234E-12 -.133E-12 -.236E-11 0.286E+02 -.774E+02 -.847E+02 -.699E-04 0.170E-01 -.400E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11834 -0.11818 15.14290 0.099228 0.084023 0.061715 3.48689 4.83212 15.14290 0.099228 0.084023 0.061715 6.76056 9.14722 21.15853 0.153698 -0.051735 0.030961 3.15532 4.19692 21.15853 0.153698 -0.051735 0.030961 3.15952 8.06484 18.74557 0.037562 -0.010617 0.021725 3.87008 1.77132 12.52332 0.193774 -0.304649 -0.313994 6.76475 3.11455 18.74557 0.037562 -0.010617 0.021725 0.26484 6.72161 12.52332 0.193774 -0.304649 -0.313994 0.80751 2.28270 18.75568 0.021247 0.194328 -0.216262 6.47055 7.78481 12.34987 -0.294377 0.159654 0.005177 4.41274 7.23299 18.75568 0.021247 0.194328 -0.216262 2.86532 2.83452 12.34987 -0.294377 0.159654 0.005177 3.07730 8.74867 20.11497 0.060781 0.134134 0.014497 3.84915 0.77336 11.47386 -0.014174 0.070338 0.186888 6.68253 3.79837 20.11497 0.060781 0.134134 0.014497 0.24392 5.72365 11.47386 -0.014174 0.070338 0.186888 3.16774 9.03548 17.66448 0.158020 -0.157940 0.343536 3.60967 1.09148 13.90001 -0.091674 -0.125849 0.174617 6.77297 4.08518 17.66448 0.158020 -0.157940 0.343536 0.00444 6.04177 13.90001 -0.091674 -0.125849 0.174617 2.00065 7.13126 18.68398 -0.225771 -0.097820 -0.191041 5.22564 2.41559 12.66666 0.249791 0.028364 0.014930 5.60588 2.18097 18.68398 -0.225771 -0.097820 -0.191041 1.62040 7.36588 12.66666 0.249791 0.028364 0.014930 1.37646 0.79544 16.36338 -0.135163 0.218138 -0.033766 5.36453 8.97868 14.32152 0.194619 0.001201 -0.000795 4.98169 5.74574 16.36338 -0.135163 0.218138 -0.033766 1.75930 4.02838 14.32152 0.194619 0.001201 -0.000795 2.28870 4.87935 17.00447 0.016176 0.193074 -0.136276 4.83467 4.82504 13.68229 -0.041665 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1.36964 17.13849 -0.046900 -0.060925 -0.054952 5.71740 8.51888 13.46735 -0.080677 -0.028724 0.072465 4.82433 6.31993 17.13849 -0.046900 -0.060925 -0.054952 2.11216 3.56859 13.46735 -0.080677 -0.028724 0.072465 2.13552 0.23433 16.59309 0.121327 -0.157266 0.108065 4.72652 9.70340 14.04771 -0.161413 -0.005286 -0.035611 5.74075 5.18462 16.59309 0.121327 -0.157266 0.108065 1.12129 4.75310 14.04771 -0.161413 -0.005286 -0.035611 1.41298 4.52238 16.76368 -0.076647 -0.106628 -0.055806 5.70259 5.31418 13.72840 0.031878 -0.024883 -0.017638 5.01821 9.47267 16.76368 -0.076647 -0.106628 -0.055806 2.09736 0.36388 13.72840 0.031878 -0.024883 -0.017638 2.09591 5.79860 17.29255 0.036614 -0.084684 0.014468 4.98549 3.97502 13.17428 0.088253 0.162672 -0.116069 5.70115 0.84831 17.29255 0.036614 -0.084684 0.014468 1.38025 8.92531 13.17428 0.088253 0.162672 -0.116069 1.53776 7.80489 15.48977 0.310530 -0.103935 -0.036168 6.19947 2.04278 13.82029 -0.111692 0.026343 0.101455 5.14300 2.85460 15.48977 0.310530 -0.103935 -0.036168 2.59424 6.99307 13.82029 -0.111692 0.026343 0.101455 0.20260 7.14435 15.12606 0.082288 0.056248 -0.045720 0.30991 2.45214 14.62354 0.018794 0.003559 -0.015601 3.80784 2.19406 15.12606 0.082288 0.056248 -0.045720 3.91514 7.40244 14.62354 0.018794 0.003559 -0.015601 0.90016 1.12398 19.76562 0.004799 0.047842 0.028999 0.85611 7.12885 22.37270 0.093099 0.122672 -0.095800 4.50540 6.07427 19.76562 0.004799 0.047842 0.028999 4.46134 2.17856 22.37270 0.093099 0.122672 -0.095800 1.88337 9.83747 20.25989 -0.016664 -0.025391 0.139183 1.98953 8.06205 21.85893 -0.027221 -0.016171 -0.199917 5.48860 4.88717 20.25989 -0.016664 -0.025391 0.139183 5.59476 3.11175 21.85893 -0.027221 -0.016171 -0.199917 0.76489 4.79513 20.36789 -0.062664 -0.006350 0.035766 1.14796 2.82575 22.47522 -0.064722 0.020499 0.050315 4.37013 -0.15516 20.36789 -0.062664 -0.006350 0.035766 4.75319 7.77605 22.47522 -0.064722 0.020499 0.050315 1.71879 5.97035 19.82962 0.033778 0.029841 0.177577 1.74995 1.85819 21.40890 -0.023746 -0.018392 0.086911 5.32402 1.02005 19.82962 0.033778 0.029841 0.177577 5.35519 6.80849 21.40890 -0.023746 -0.018392 0.086911 2.39585 5.09645 23.64655 0.007717 0.055753 -0.002052 2.47126 2.98322 18.95849 0.008764 0.004940 0.004155 6.00108 0.14616 23.64655 0.007717 0.055753 -0.002052 6.07650 7.93352 18.95849 0.008764 0.004940 0.004155 0.33600 0.04897 23.50933 -0.025074 -0.071006 -0.010118 0.46910 7.78824 18.96271 -0.005492 0.036785 0.104089 3.94123 4.99926 23.50933 -0.025074 -0.071006 -0.010118 4.07434 2.83795 18.96271 -0.005492 0.036785 0.104089 ----------------------------------------------------------------------------------- total drift: -0.133145 0.032718 -0.030227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7085910551 eV energy without entropy= -503.6876439688 energy(sigma->0) = -503.69811751 d Force = 0.5302505E-01[ 0.756E-02, 0.985E-01] d Energy = 0.5269453E-01 0.331E-03 d Force =-0.1149840E+02[-0.111E+02,-0.119E+02] d Ewald =-0.1149709E+02-0.131E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2265043E-01 (-0.8336705E+00) number of electron 320.0000005 magnetization augmentation part 24.2700677 magnetization free energy = -0.498631573510E+03 energy without entropy= -0.498610618177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1653453E-01 (-0.1874360E-01) number of electron 320.0000005 magnetization augmentation part 24.2740528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 0.9716 free energy = -0.498648108035E+03 energy without entropy= -0.498627063663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2645879E-03 (-0.1099950E-02) number of electron 320.0000005 magnetization augmentation part 24.2726147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 0.9963 0.6268 free energy = -0.498647843448E+03 energy without entropy= -0.498627496664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.7080874E-02 (-0.1041452E-01) number of electron 320.0000005 magnetization augmentation part 24.2715021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 2.2328 0.9777 0.1694 free energy = -0.498654924321E+03 energy without entropy= -0.498637056559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.7397885E-02 (-0.5278253E-03) number of electron 320.0000005 magnetization augmentation part 24.2733458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 2.4039 0.9003 0.9003 0.1852 free energy = -0.498647526436E+03 energy without entropy= -0.498626973270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8217882E-03 (-0.1122649E-02) number of electron 320.0000005 magnetization augmentation part 24.2704627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 2.4535 1.0071 1.0071 0.5581 0.1872 free energy = -0.498646704648E+03 energy without entropy= -0.498625686988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9223296E-04 (-0.7290365E-04) number of electron 320.0000005 magnetization augmentation part 24.2718448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 2.6415 1.0774 1.0774 0.1870 0.5728 0.5728 free energy = -0.498646612415E+03 energy without entropy= -0.498625486926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1856093E-05 (-0.4453575E-05) number of electron 320.0000005 magnetization augmentation part 24.2718448 magnetization free energy = -0.498646614271E+03 energy without entropy= -0.498625495244E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5666 2 -41.5665 3 -44.6130 4 -44.6130 5 -99.8296 6 -96.1446 7 -99.8296 8 -96.1414 9 -79.6284 10 -75.8867 11 -79.6284 12 -75.8900 13 -79.7006 14 -75.5301 15 -79.7006 16 -75.5263 17 -79.1922 18 -76.2518 19 -79.1921 20 -76.2511 21 -79.5283 22 -76.0765 23 -79.5282 24 -76.0733 25 -78.4293 26 -77.0855 27 -78.4293 28 -77.0857 29 -78.7351 30 -76.4993 31 -78.7351 32 -76.4986 33 -77.4463 34 -77.5062 35 -77.4458 36 -77.5064 37 -80.4140 38 -81.1950 39 -80.4140 40 -81.1950 41 -80.1292 42 -80.9808 43 -80.1292 44 -80.9808 45 -81.7480 46 -79.8975 47 -81.7480 48 -79.8975 49 -42.3633 50 -39.6912 51 -42.3633 52 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0.413E+01 0.528E-03 0.141E-03 0.300E-03 ----------------------------------------------------------------------------------------------- -.278E+02 0.749E+02 0.828E+02 0.163E-12 -.719E-12 0.533E-12 0.278E+02 -.749E+02 -.827E+02 -.578E-01 -.303E-01 -.116E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11847 -0.11749 15.14357 0.103453 0.063915 0.037200 3.48676 4.83281 15.14357 0.103453 0.063915 0.037200 6.76283 9.14737 21.15931 0.127476 -0.052063 0.041122 3.15759 4.19707 21.15931 0.127476 -0.052063 0.041122 3.16024 8.06368 18.75086 -0.075137 -0.032320 0.133711 3.87130 1.76698 12.52082 0.092500 0.044861 -0.015075 6.76548 3.11338 18.75086 -0.075137 -0.032320 0.133711 0.26607 6.71727 12.52082 0.092500 0.044861 -0.015075 0.80508 2.28389 18.75667 0.137327 0.115550 -0.200755 6.46528 7.78396 12.35351 -0.082130 -0.058430 -0.013970 4.41031 7.23418 18.75667 0.137327 0.115550 -0.200755 2.86004 2.83366 12.35351 -0.082130 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17.00278 -0.003194 0.132752 -0.151021 1.22775 9.77388 13.67876 0.057263 -0.075993 0.060604 0.58730 7.85249 15.74595 -0.101744 0.017179 0.040662 6.69055 1.92796 14.71787 -0.009588 0.084118 -0.033214 4.19253 2.90220 15.74595 -0.101744 0.017179 0.040662 3.08532 6.87825 14.71787 -0.009588 0.084118 -0.033214 1.11029 0.51513 20.56451 -0.025197 -0.018386 -0.012839 1.14298 8.06902 22.34837 0.063056 -0.097278 -0.289024 4.71553 5.46543 20.56451 -0.025197 -0.018386 -0.012839 4.74822 3.11873 22.34837 0.063056 -0.097278 -0.289024 1.56709 5.35509 20.60701 0.054113 -0.054268 -0.003148 1.97810 2.63983 22.00552 -0.008022 0.017518 -0.026777 5.17233 0.40479 20.60701 0.054113 -0.054268 -0.003148 5.58333 7.59013 22.00552 -0.008022 0.017518 -0.026777 3.13152 5.25641 23.02444 0.013805 0.120354 0.130836 3.28078 3.08405 19.51569 -0.028720 -0.093113 -0.096340 6.73675 0.30612 23.02444 0.013805 0.120354 0.130836 6.88602 8.03434 19.51569 -0.028720 -0.093113 -0.096340 1.21602 1.37049 17.13453 -0.057336 -0.022075 -0.003336 5.71407 8.51439 13.46991 -0.041245 -0.041733 0.049179 4.82126 6.32079 17.13453 -0.057336 -0.022075 -0.003336 2.10884 3.56410 13.46991 -0.041245 -0.041733 0.049179 2.13552 0.23265 16.59739 -0.008557 -0.063781 0.067339 4.72763 9.70618 14.04598 -0.090759 -0.086831 0.015752 5.74075 5.18295 16.59739 -0.008557 -0.063781 0.067339 1.12239 4.75588 14.04598 -0.090759 -0.086831 0.015752 1.41261 4.52298 16.75577 -0.047153 -0.086900 -0.045113 5.70388 5.31140 13.72514 -0.042665 -0.045311 -0.000011 5.01785 9.47328 16.75577 -0.047153 -0.086900 -0.045113 2.09865 0.36111 13.72514 -0.042665 -0.045311 -0.000011 2.09570 5.79736 17.29115 0.015519 -0.038706 0.030381 4.98710 3.97608 13.16866 0.059732 0.134270 -0.113622 5.70093 0.84706 17.29115 0.015519 -0.038706 0.030381 1.38187 8.92637 13.16866 0.059732 0.134270 -0.113622 1.54192 7.80782 15.49525 -0.030872 -0.107101 0.035766 6.19631 2.04284 13.81855 -0.116369 0.033618 0.086022 5.14715 2.85752 15.49525 -0.030872 -0.107101 0.035766 2.59108 6.99314 13.81855 -0.116369 0.033618 0.086022 0.20419 7.14380 15.12285 0.078807 0.039773 -0.058098 0.30740 2.45499 14.62360 -0.062160 -0.046822 -0.014607 3.80942 2.19351 15.12285 0.078807 0.039773 -0.058098 3.91264 7.40528 14.62360 -0.062160 -0.046822 -0.014607 0.90134 1.12209 19.76786 0.022615 0.021065 0.052025 0.86296 7.12906 22.36572 0.061139 0.126412 -0.085361 4.50658 6.07238 19.76786 0.022615 0.021065 0.052025 4.46819 2.17876 22.36572 0.061139 0.126412 -0.085361 1.88608 9.83594 20.26762 -0.015194 -0.019556 0.122670 1.98543 8.06230 21.84027 -0.029396 0.018462 -0.189514 5.49132 4.88564 20.26762 -0.015194 -0.019556 0.122670 5.59067 3.11201 21.84027 -0.029396 0.018462 -0.189514 0.76564 4.79822 20.36540 -0.013951 0.016691 0.056451 1.14928 2.82740 22.47886 -0.038693 0.020383 0.035919 4.37087 -0.15208 20.36540 -0.013951 0.016691 0.056451 4.75451 7.77769 22.47886 -0.038693 0.020383 0.035919 1.72383 5.97200 19.82652 0.031323 0.038525 0.162328 1.74649 1.86064 21.40963 -0.010840 -0.016168 0.092226 5.32906 1.02171 19.82652 0.031323 0.038525 0.162328 5.35172 6.81093 21.40963 -0.010840 -0.016168 0.092226 2.39632 5.10245 23.64753 -0.022202 0.047742 0.015802 2.47142 2.98848 18.96057 -0.013056 -0.003993 -0.029583 6.00156 0.15216 23.64753 -0.022202 0.047742 0.015802 6.07666 7.93878 18.96057 -0.013056 -0.003993 -0.029583 0.33498 0.04577 23.50996 -0.010754 -0.073152 -0.004649 0.46949 7.78812 18.96751 -0.012022 0.033100 0.092219 3.94021 4.99607 23.50996 -0.010754 -0.073152 -0.004649 4.07472 2.83782 18.96751 -0.012022 0.033100 0.092219 ----------------------------------------------------------------------------------- total drift: -0.110442 0.002858 -0.056921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7485223817 eV energy without entropy= -503.7274033545 energy(sigma->0) = -503.73796287 d Force = 0.4004313E-01[ 0.275E-01, 0.526E-01] d Energy = 0.3993133E-01 0.112E-03 d Force =-0.8183203E+01[-0.815E+01,-0.821E+01] d Ewald =-0.8183147E+01-0.560E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039931 1 .order -0.040043 -0.052551 -0.027536 (g-gl).g = 0.177E+00 g.g = 0.192E+00 gl.gl = 0.308E+00 g(Force) = 0.192E+00 g(Stress)= 0.000E+00 ortho = 0.176E-01 gamma = 0.57618 trial = 0.25975 opt step = 0.56332 (harmonic = 0.54567) maximal distance =0.02576048 next E = -503.764435 (d E = -0.05584) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8022492E-02 (-0.1139101E+01) number of electron 320.0000001 magnetization augmentation part 24.2630979 magnetization free energy = -0.498638589923E+03 energy without entropy= -0.498617364482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2305539E-01 (-0.2588248E-01) number of electron 320.0000001 magnetization augmentation part 24.2683729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9671 0.9671 free energy = -0.498661645312E+03 energy without entropy= -0.498640473553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4163375E-02 (-0.4755759E-02) number of electron 320.0000001 magnetization augmentation part 24.2624390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 1.0193 0.3559 free energy = -0.498665808688E+03 energy without entropy= -0.498647536873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2232869E-02 (-0.1210770E-01) number of electron 320.0000001 magnetization augmentation part 24.2640066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 2.1806 0.9628 0.1704 free energy = -0.498663575819E+03 energy without entropy= -0.498644628852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3075500E-02 (-0.2148768E-02) number of electron 320.0000001 magnetization augmentation part 24.2787044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 2.3407 0.9604 0.4062 0.1687 free energy = -0.498660500320E+03 energy without entropy= -0.498639851231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1043674E-02 (-0.1799096E-03) number of electron 320.0000001 magnetization augmentation part 24.2617560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 2.4436 0.9587 0.9587 0.1689 0.3212 free energy = -0.498659456645E+03 energy without entropy= -0.498638295039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3406494E-04 (-0.5796267E-04) number of electron 320.0000001 magnetization augmentation part 24.2637382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 2.6209 1.0642 1.0642 0.5686 0.1690 0.3356 free energy = -0.498659422580E+03 energy without entropy= -0.498638207079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5496830E-05 (-0.5844893E-05) number of electron 320.0000001 magnetization augmentation part 24.2637382 magnetization free energy = -0.498659417084E+03 energy without entropy= -0.498638195595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5357 2 -41.5357 3 -44.5884 4 -44.5884 5 -99.8176 6 -96.1409 7 -99.8176 8 -96.1418 9 -79.6327 10 -75.8533 11 -79.6327 12 -75.8538 13 -79.6875 14 -75.5735 15 -79.6875 16 -75.5730 17 -79.1907 18 -76.2263 19 -79.1907 20 -76.2262 21 -79.5118 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289720 Edisp (eV): -5.10473 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77874.97399 77821.49001-84385.88328 -137.42339 646.26557 67.35221 Hartree 82609.37621 82841.62388-76870.11160 -92.42883 321.63589 92.41212 E(xc) -1468.75697 -1470.49781 -1472.25174 -0.49035 1.69255 -0.16209 Local ************************156923.96199 227.21744 -889.26681 -178.68533 n-local -844.13321 -840.42829 -849.13590 0.11361 3.05079 0.37076 augment 203.75903 213.96312 217.80322 0.06474 -5.12247 1.36721 Kinetic 6021.23634 6156.68147 6224.48175 2.00009 -75.39029 18.93109 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.54626 -6.69866 -5.88033 0.00369 0.19749 0.00945 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-.311E-02 -.684E+02 0.128E+02 -.226E+03 0.754E+02 -.151E+02 0.230E+03 -.696E+01 0.215E+01 -.393E+01 0.725E-03 -.370E-03 0.178E-02 -.310E+02 0.143E+02 -.150E+02 0.370E+02 -.162E+02 0.109E+02 -.605E+01 0.189E+01 0.411E+01 0.681E-03 0.918E-04 -.295E-02 -.684E+02 0.128E+02 -.226E+03 0.754E+02 -.151E+02 0.230E+03 -.696E+01 0.215E+01 -.393E+01 0.725E-03 -.364E-03 0.178E-02 -.310E+02 0.143E+02 -.150E+02 0.370E+02 -.162E+02 0.109E+02 -.605E+01 0.189E+01 0.411E+01 0.682E-03 0.129E-03 -.279E-02 ----------------------------------------------------------------------------------------------- -.268E+02 0.720E+02 0.807E+02 -.156E-12 0.473E-12 -.412E-11 0.269E+02 -.719E+02 -.798E+02 -.545E-01 -.507E-01 -.981E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11863 -0.11668 15.14435 0.108975 0.039947 0.001662 3.48661 4.83361 15.14435 0.108975 0.039947 0.001662 6.76548 9.14754 21.16023 0.093158 -0.052371 0.044387 3.16024 4.19724 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----------------------------------------------------------------------------------- total drift: -0.017296 0.022691 -0.037051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7641421305 eV energy without entropy= -503.7429206418 energy(sigma->0) = -503.75353139 d Force = 0.1565616E-01[-0.869E-03, 0.322E-01] d Energy = 0.1561975E-01 0.364E-04 d Force =-0.9486078E+01[-0.944E+01,-0.953E+01] d Ewald =-0.9485990E+01-0.876E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2193024E-01 (-0.8501300E+00) number of electron 320.0000008 magnetization augmentation part 24.2638576 magnetization free energy = -0.498681352825E+03 energy without entropy= -0.498660145862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1543410E-01 (-0.1794615E-01) number of electron 320.0000008 magnetization augmentation part 24.2716732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.498696786922E+03 energy without entropy= -0.498675501392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6260205E-03 (-0.6226401E-03) number of electron 320.0000008 magnetization augmentation part 24.2637401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 1.0773 0.9090 free energy = -0.498696160901E+03 energy without entropy= -0.498675158200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.6017368E-02 (-0.4904829E-02) number of electron 320.0000008 magnetization augmentation part 24.2651182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9209 1.6483 0.9332 0.1814 free energy = -0.498702178269E+03 energy without entropy= -0.498683805844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.6070876E-02 (-0.1222584E-02) number of electron 320.0000008 magnetization augmentation part 24.2734621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 1.9932 0.9277 0.5072 0.1876 free energy = -0.498696107393E+03 energy without entropy= -0.498674934871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2747844E-03 (-0.2721516E-03) number of electron 320.0000008 magnetization augmentation part 24.2625803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 2.3352 0.9879 0.9879 0.3804 0.1856 free energy = -0.498695832608E+03 energy without entropy= -0.498674707254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2150360E-04 (-0.8895394E-04) number of electron 320.0000008 magnetization augmentation part 24.2647238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 2.5106 0.9980 0.9980 0.5208 0.4555 0.1844 free energy = -0.498695811105E+03 energy without entropy= -0.498674625808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2776276E-04 (-0.1729458E-04) number of electron 320.0000008 magnetization augmentation part 24.2655115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 2.5647 1.1349 1.1349 0.9253 0.9253 0.4161 0.1845 free energy = -0.498695783342E+03 energy without entropy= -0.498674546648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2131178E-04 (-0.1388861E-04) number of electron 320.0000008 magnetization augmentation part 24.2652872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 2.7578 1.8558 1.0979 0.9214 0.9214 0.6140 0.4260 0.1844 free energy = -0.498695804654E+03 energy without entropy= -0.498674585580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1948743E-04 (-0.1551620E-04) number of electron 320.0000008 magnetization augmentation part 24.2658743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 2.7500 2.0528 0.9114 0.9114 0.9990 0.8317 0.6899 0.1844 0.4268 free energy = -0.498695785166E+03 energy without entropy= -0.498674528050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1432036E-05 (-0.8719494E-06) number of electron 320.0000008 magnetization augmentation part 24.2658743 magnetization free energy = -0.498695786598E+03 energy without entropy= -0.498674533911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5223 2 -41.5223 3 -44.5738 4 -44.5738 5 -99.8160 6 -96.1436 7 -99.8160 8 -96.1439 9 -79.6229 10 -75.8682 11 -79.6229 12 -75.8682 13 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0.00000 0.00000 0.00000 vdW -6.55148 -6.69919 -5.88014 0.01009 0.19557 0.00676 ------------------------------------------------------------------------------------- Total 0.69072 -1.43420 -4.33282 -0.90849 2.63584 1.50239 in kB 0.59623 -1.23801 -3.74010 -0.78421 2.27526 1.29687 external pressure = -1.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.661E-04 0.465E-03 0.401E+02 0.495E+01 -.110E+02 -.467E+02 -.568E+01 0.635E+01 0.665E+01 0.691E+00 0.448E+01 0.276E-04 -.134E-04 0.112E-03 -.684E+02 0.131E+02 -.226E+03 0.754E+02 -.154E+02 0.230E+03 -.697E+01 0.218E+01 -.394E+01 -.732E-05 -.340E-04 0.463E-03 -.312E+02 0.144E+02 -.152E+02 0.373E+02 -.163E+02 0.111E+02 -.610E+01 0.191E+01 0.410E+01 0.966E-05 0.110E-04 0.130E-03 -.684E+02 0.131E+02 -.226E+03 0.754E+02 -.154E+02 0.230E+03 -.697E+01 0.218E+01 -.394E+01 -.695E-05 -.295E-04 0.463E-03 -.312E+02 0.144E+02 -.152E+02 0.373E+02 -.163E+02 0.111E+02 -.610E+01 0.191E+01 0.410E+01 0.133E-04 0.490E-04 0.273E-03 ----------------------------------------------------------------------------------------------- -.261E+02 0.724E+02 0.783E+02 0.924E-13 0.568E-13 -.487E-12 0.261E+02 -.724E+02 -.784E+02 0.139E-02 0.450E-02 -.235E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11751 -0.11555 15.14503 0.103692 0.028738 -0.019564 3.48772 4.83475 15.14503 0.103692 0.028738 -0.019564 6.76878 9.14709 21.16150 0.053672 -0.052866 0.043558 3.16355 4.19679 21.16150 0.053672 -0.052866 0.043558 3.15943 8.06051 18.76521 -0.153732 -0.028419 0.122953 3.87373 1.76282 12.51924 -0.040960 0.191471 0.227697 6.76466 3.11021 18.76521 -0.153732 -0.028419 0.122953 0.26849 6.71311 12.51924 -0.040960 0.191471 0.227697 0.80300 2.28669 18.75676 0.224945 -0.017856 -0.112747 6.45563 7.77868 12.36092 0.171295 -0.283581 -0.048479 4.40824 7.23698 18.75676 0.224945 -0.017856 -0.112747 2.85040 2.82838 12.36092 0.171295 -0.283581 -0.048479 3.08022 8.73732 20.13921 0.042665 0.099626 0.092587 3.84348 0.75939 11.48218 -0.002014 -0.023850 0.044766 6.68546 3.78702 20.13921 0.042665 0.099626 0.092587 0.23824 5.70969 11.48218 -0.002014 -0.023850 0.044766 3.16297 9.04061 17.70235 0.109813 0.125483 0.014764 3.62295 1.08606 13.91604 -0.014399 -0.015753 -0.220375 6.76821 4.09031 17.70235 0.109813 0.125483 0.014764 0.01772 6.03636 13.91604 -0.014399 -0.015753 -0.220375 1.99898 7.12750 18.69378 -0.205610 -0.061914 -0.155621 5.23411 2.41614 12.65465 -0.080916 -0.118632 -0.078961 5.60422 2.17720 18.69378 -0.205610 -0.061914 -0.155621 1.62887 7.36644 12.65465 -0.080916 -0.118632 -0.078961 1.36569 0.78573 16.36443 0.178673 -0.039096 -0.013760 5.37321 8.98162 14.32463 -0.081252 0.186169 -0.012452 4.97093 5.73602 16.36443 0.178673 -0.039096 -0.013760 1.76797 4.03133 14.32463 -0.081252 0.186169 -0.012452 2.28472 4.87983 16.99722 -0.031191 0.003090 -0.179382 4.83130 4.82044 13.67203 0.147865 -0.001679 0.072230 5.88995 -0.07047 16.99722 -0.031191 0.003090 -0.179382 1.22606 9.77074 13.67203 0.147865 -0.001679 0.072230 0.57912 7.85118 15.74829 0.296659 0.043481 -0.029079 6.68339 1.93092 14.71451 0.056316 0.083589 0.036767 4.18435 2.90089 15.74829 0.296659 0.043481 -0.029079 3.07815 6.88122 14.71451 0.056316 0.083589 0.036767 1.11324 0.51328 20.57188 -0.036928 0.025923 -0.032735 1.14450 8.07206 22.32349 0.112339 -0.056177 -0.274611 4.71847 5.46357 20.57188 -0.036928 0.025923 -0.032735 4.74974 3.12177 22.32349 0.112339 -0.056177 -0.274611 1.57551 5.35659 20.59910 -0.015241 -0.119116 0.056350 1.97781 2.64356 22.00641 -0.071735 0.024517 0.015555 5.18075 0.40630 20.59910 -0.015241 -0.119116 0.056350 5.58304 7.59385 22.00641 -0.071735 0.024517 0.015555 3.13202 5.25024 23.02456 0.028317 0.141469 0.097516 3.27913 3.08802 19.51910 0.002319 -0.067379 -0.009292 6.73725 0.29995 23.02456 0.028317 0.141469 0.097516 6.88436 8.03831 19.51910 0.002319 -0.067379 -0.009292 1.20860 1.37259 17.12657 -0.062162 0.010546 0.036914 5.70695 8.50403 13.47569 0.008386 -0.025264 0.046657 4.81384 6.32288 17.12657 -0.062162 0.010546 0.036914 2.10171 3.55373 13.47569 0.008386 -0.025264 0.046657 2.13371 0.22951 16.60688 -0.150793 0.034216 0.019708 4.72986 9.71015 14.04309 -0.022097 -0.159720 0.074139 5.73894 5.17981 16.60688 -0.150793 0.034216 0.019708 1.12463 4.75985 14.04309 -0.022097 -0.159720 0.074139 1.41169 4.52357 16.73830 0.019014 -0.038196 -0.019844 5.70519 5.30462 13.71833 -0.095555 -0.033526 0.034335 5.01693 9.47386 16.73830 0.019014 -0.038196 -0.019844 2.09995 0.35433 13.71833 -0.095555 -0.033526 0.034335 2.09511 5.79483 17.28865 -0.033783 0.045601 0.051456 4.99088 3.97952 13.15525 0.008465 0.081892 -0.105159 5.70034 0.84454 17.28865 -0.033783 0.045601 0.051456 1.38564 8.92982 13.15525 0.008465 0.081892 -0.105159 1.54621 7.81281 15.50829 -0.410720 -0.119189 0.098697 6.18807 2.04346 13.81556 -0.102920 0.050768 0.069733 5.15145 2.86252 15.50829 -0.410720 -0.119189 0.098697 2.58283 6.99376 13.81556 -0.102920 0.050768 0.069733 0.20846 7.14284 15.11506 0.082709 0.030417 -0.047865 0.30022 2.45993 14.62354 -0.100149 -0.064723 -0.033498 3.81370 2.19255 15.11506 0.082709 0.030417 -0.047865 3.90545 7.41023 14.62354 -0.100149 -0.064723 -0.033498 0.90438 1.11790 19.77356 0.056480 -0.004920 0.047454 0.87803 7.13102 22.34980 -0.024536 0.019574 -0.067081 4.50961 6.06819 19.77356 0.056480 -0.004920 0.047454 4.48327 2.18073 22.34980 -0.024536 0.019574 -0.067081 1.89179 9.83248 20.28548 -0.019815 0.005425 0.078364 1.97619 8.06351 21.79796 0.039028 0.074354 -0.210387 5.49703 4.88218 20.28548 -0.019815 0.005425 0.078364 5.58143 3.11322 21.79796 0.039028 0.074354 -0.210387 0.76774 4.80536 20.36091 0.063421 0.044988 0.080320 1.15204 2.83117 22.48692 0.005096 0.020910 0.009550 4.37297 -0.14494 20.36091 0.063421 0.044988 0.080320 4.75727 7.78147 22.48692 0.005096 0.020910 0.009550 1.73503 5.97613 19.82144 0.014832 0.045838 0.122386 1.73905 1.86575 21.41231 0.011602 -0.021681 0.089404 5.34027 1.02584 19.82144 0.014832 0.045838 0.122386 5.34428 6.81605 21.41231 0.011602 -0.021681 0.089404 2.39674 5.11586 23.65003 -0.063959 0.033624 0.042641 2.47131 2.99969 18.96427 -0.050245 -0.024673 -0.100316 6.00198 0.16556 23.65003 -0.063959 0.033624 0.042641 6.07655 7.94998 18.96427 -0.050245 -0.024673 -0.100316 0.33283 0.03799 23.51135 0.027446 -0.081310 0.020622 0.47009 7.78818 18.97873 0.005660 0.007811 0.024088 3.93807 4.98829 23.51135 0.027446 -0.081310 0.020622 4.07532 2.83789 18.97873 0.005660 0.007811 0.024088 ----------------------------------------------------------------------------------- total drift: 0.002723 0.047921 -0.023706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8037071542 eV energy without entropy= -503.7824544668 energy(sigma->0) = -503.79308081 d Force = 0.3938734E-01[ 0.335E-01, 0.453E-01] d Energy = 0.3956502E-01-0.178E-03 d Force =-0.1451778E+02[-0.144E+02,-0.146E+02] d Ewald =-0.1451779E+02 0.705E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039565 1 .order -0.039387 -0.045268 -0.033507 (g-gl).g = 0.209E+00 g.g = 0.194E+00 gl.gl = 0.192E+00 g(Force) = 0.194E+00 g(Stress)= 0.000E+00 ortho =-0.286E-02 gamma = 1.08706 trial = 0.23675 opt step = 0.75931 (harmonic = 0.91123) maximal distance =0.03884049 next E = -503.842597 (d E = -0.07845) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3187584E-01 (-0.4136149E+01) number of electron 320.0000000 magnetization augmentation part 24.2634166 magnetization free energy = -0.498663909330E+03 energy without entropy= -0.498642736910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7515279E-01 (-0.8737122E-01) number of electron 320.0000000 magnetization augmentation part 24.2861848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 0.9223 free energy = -0.498739062122E+03 energy without entropy= -0.498718023095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3684989E-02 (-0.3377123E-02) number of electron 320.0000000 magnetization augmentation part 24.2625324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 0.9242 1.4478 free energy = -0.498735377133E+03 energy without entropy= -0.498714488656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1851586E-02 (-0.3471625E-02) number of electron 320.0000000 magnetization augmentation part 24.2792605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0136 1.7407 0.9307 0.3695 free energy = -0.498737228719E+03 energy without entropy= -0.498717840828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2321837E-02 (-0.1283856E-01) number of electron 320.0000000 magnetization augmentation part 24.2655201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 2.1377 0.8755 0.7434 0.1831 free energy = -0.498739550557E+03 energy without entropy= -0.498721029698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5754152E-02 (-0.2452269E-02) number of electron 320.0000000 magnetization augmentation part 24.2630204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 2.4466 0.9944 0.9944 0.5824 0.1761 free energy = -0.498733796405E+03 energy without entropy= -0.498712704180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2623168E-05 (-0.2434785E-03) number of electron 320.0000000 magnetization augmentation part 24.2691906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 2.5634 1.0593 1.0593 0.8109 0.4826 0.1750 free energy = -0.498733793782E+03 energy without entropy= -0.498712541177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6128855E-04 (-0.4797495E-04) number of electron 320.0000000 magnetization augmentation part 24.2665904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 2.6391 1.6388 1.1291 0.8735 0.8735 0.4789 0.1750 free energy = -0.498733732493E+03 energy without entropy= -0.498712491047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5692338E-05 (-0.1872104E-04) number of electron 320.0000000 magnetization augmentation part 24.2682473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 2.6975 1.9081 1.1015 0.9418 0.9418 0.7304 0.4533 0.1749 free energy = -0.498733738185E+03 energy without entropy= -0.498712468175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1108173E-04 (-0.5909971E-05) number of electron 320.0000000 magnetization augmentation part 24.2672439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 2.5455 1.9949 1.1902 1.1902 0.8785 0.8785 0.8504 0.4555 0.1749 free energy = -0.498733727104E+03 energy without entropy= -0.498712466421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1524248E-05 (-0.2937388E-06) number of electron 320.0000000 magnetization augmentation part 24.2672439 magnetization free energy = -0.498733728628E+03 energy without entropy= -0.498712466437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5004 2 -41.5004 3 -44.5477 4 -44.5477 5 -99.8184 6 -96.1533 7 -99.8184 8 -96.1532 9 -79.6048 10 -75.9063 11 -79.6048 12 -75.9063 13 -79.7591 14 -75.5121 15 -79.7591 16 -75.5122 17 -79.1163 18 -76.1898 19 -79.1163 20 -76.1897 21 -79.5579 22 -76.1067 23 -79.5579 24 -76.1067 25 -78.4274 26 -76.9928 27 -78.4274 28 -76.9929 29 -78.6962 30 -76.4892 31 -78.6962 32 -76.4892 33 -77.3285 34 -77.4682 35 -77.3286 36 -77.4681 37 -80.4529 38 -81.2090 39 -80.4529 40 -81.2090 41 -80.0815 42 -80.9432 43 -80.0815 44 -80.9432 45 -81.7727 46 -79.8876 47 -81.7727 48 -79.8876 49 -42.3575 50 -39.6301 51 -42.3575 52 -39.6302 53 -42.1726 54 -40.0542 55 -42.1726 56 -40.0543 57 -42.4060 58 -39.8098 59 -42.4060 60 -39.8098 61 -42.4775 62 -39.6987 63 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-.243E+02 0.734E+02 0.750E+02 -.206E-12 0.995E-13 0.200E-11 0.243E+02 -.733E+02 -.751E+02 -.225E-02 0.111E-01 0.104E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11506 -0.11303 15.14654 0.097466 0.007969 -0.068179 3.49018 4.83726 15.14654 0.097466 0.007969 -0.068179 6.77609 9.14609 21.16433 -0.034474 -0.055410 0.039207 3.17085 4.19579 21.16433 -0.034474 -0.055410 0.039207 3.15576 8.05652 18.78323 -0.029184 0.036439 -0.180586 3.87592 1.76485 12.52223 -0.085333 -0.376813 0.000890 6.76099 3.10623 18.78323 -0.029184 0.036439 -0.180586 0.27068 6.71514 12.52223 -0.085333 -0.376813 0.000890 0.80469 2.28981 18.75441 0.110650 -0.096519 0.036415 6.44795 7.76924 12.36786 0.233295 -0.238849 -0.061947 4.40993 7.24010 18.75441 0.110650 -0.096519 0.036415 2.84271 2.81895 12.36786 0.233295 -0.238849 -0.061947 3.08363 8.73191 20.15688 -0.034950 0.000493 0.182938 3.83927 0.74632 11.48606 0.031462 0.342436 0.361255 6.68886 3.78162 20.15688 -0.034950 0.000493 0.182938 0.23403 5.69662 11.48606 0.031462 0.342436 0.361255 3.16230 9.04602 17.72908 0.025004 0.156584 0.004255 3.63151 1.08101 13.92435 0.016927 0.129818 -0.347527 6.76754 4.09573 17.72908 0.025004 0.156584 0.004255 0.02628 6.03130 13.92435 0.016927 0.129818 -0.347527 1.99321 7.12308 18.69708 -0.069658 0.026953 -0.048624 5.23926 2.41437 12.64504 -0.193747 -0.112140 -0.082141 5.59845 2.17279 18.69708 -0.069658 0.026953 -0.048624 1.63402 7.36467 12.64504 -0.193747 -0.112140 -0.082141 1.36144 0.77792 16.36456 0.170525 0.015237 0.035312 5.37766 8.98772 14.32689 -0.063895 0.074816 -0.058668 4.96667 5.72821 16.36456 0.170525 0.015237 0.035312 1.77243 4.03742 14.32689 -0.063895 0.074816 -0.058668 2.28161 4.88119 16.98931 -0.052846 -0.124978 -0.203076 4.83192 4.81728 13.66625 0.090120 -0.009725 0.070039 5.88684 -0.06910 16.98931 -0.052846 -0.124978 -0.203076 1.22669 9.76758 13.66625 0.090120 -0.009725 0.070039 0.57492 7.85054 15.75054 0.293697 0.025567 -0.070564 6.67764 1.93582 14.71123 -0.076866 -0.048717 0.087181 4.18016 2.90025 15.75054 0.293697 0.025567 -0.070564 3.07241 6.88612 14.71123 -0.076866 -0.048717 0.087181 1.11572 0.51176 20.57868 -0.027564 0.022926 0.007091 1.14769 8.07301 22.29404 0.088558 0.151847 -0.197079 4.72095 5.46205 20.57868 -0.027564 0.022926 0.007091 4.75292 3.12272 22.29404 0.088558 0.151847 -0.197079 1.58392 5.35669 20.59128 -0.025381 -0.145795 0.131508 1.97676 2.64755 22.00724 -0.110878 0.040179 0.056348 5.18916 0.40639 20.59128 -0.025381 -0.145795 0.131508 5.58199 7.59785 22.00724 -0.110878 0.040179 0.056348 3.13296 5.24585 23.02635 0.009103 0.159329 0.046295 3.27768 3.09078 19.52156 -0.039618 -0.012687 0.128679 6.73820 0.29555 23.02635 0.009103 0.159329 0.046295 6.88291 8.04108 19.52156 -0.039618 -0.012687 0.128679 1.20015 1.37502 17.11924 -0.044511 -0.020606 -0.002149 5.69978 8.49273 13.48183 0.018227 0.051219 0.107066 4.80538 6.32531 17.11924 -0.044511 -0.020606 -0.002149 2.09455 3.54243 13.48183 0.018227 0.051219 0.107066 2.12970 0.22690 16.61674 -0.137469 0.021712 0.023425 4.73195 9.71174 14.04117 -0.039558 -0.120758 0.075282 5.73494 5.17720 16.61674 -0.137469 0.021712 0.023425 1.12671 4.76144 14.04117 -0.039558 -0.120758 0.075282 1.41061 4.52330 16.72014 0.088022 0.019520 0.013298 5.70474 5.29682 13.71171 -0.019289 0.044130 0.065264 5.01584 9.47359 16.72014 0.088022 0.019520 0.013298 2.09951 0.34652 13.71171 -0.019289 0.044130 0.065264 2.09437 5.79248 17.28675 -0.084771 0.112951 0.062965 4.99505 3.98437 13.14015 -0.029409 0.044422 -0.091267 5.69960 0.84218 17.28675 -0.084771 0.112951 0.062965 1.38981 8.93467 13.14015 -0.029409 0.044422 -0.091267 1.54499 7.81630 15.52295 -0.421622 -0.128278 0.079824 6.17802 2.04466 13.81342 -0.054820 0.069995 0.078050 5.15023 2.86601 15.52295 -0.421622 -0.128278 0.079824 2.57279 6.99496 13.81342 -0.054820 0.069995 0.078050 0.21381 7.14215 15.10615 0.101236 0.053245 0.012636 0.29082 2.46351 14.62328 0.025474 0.026810 -0.074356 3.81904 2.19185 15.10615 0.101236 0.053245 0.012636 3.89605 7.41380 14.62328 0.025474 0.026810 -0.074356 0.90802 1.11354 19.78036 0.089302 0.004161 -0.015137 0.89364 7.13483 22.33266 -0.126935 -0.232259 -0.045940 4.51326 6.06383 19.78036 0.089302 0.004161 -0.015137 4.49887 2.18454 22.33266 -0.126935 -0.232259 -0.045940 1.89739 9.82878 20.30495 -0.037189 0.052867 0.026867 1.96634 8.06554 21.75270 0.196297 0.107280 -0.281975 5.50263 4.87849 20.30495 -0.037189 0.052867 0.026867 5.57158 3.11525 21.75270 0.196297 0.107280 -0.281975 0.77043 4.81316 20.35745 0.114405 0.053824 0.082631 1.15472 2.83526 22.49531 0.036130 0.024345 -0.007269 4.37567 -0.13713 20.35745 0.114405 0.053824 0.082631 4.75995 7.78556 22.49531 0.036130 0.024345 -0.007269 1.74676 5.98099 19.81823 -0.015800 0.037574 0.079190 1.73156 1.87074 21.41634 0.029832 -0.037270 0.074054 5.35200 1.03069 19.81823 -0.015800 0.037574 0.079190 5.33679 6.82103 21.41634 0.029832 -0.037270 0.074054 2.39644 5.12997 23.65301 -0.078818 0.022579 0.057492 2.47066 3.01083 18.96704 -0.073291 -0.046189 -0.165181 6.00167 0.17968 23.65301 -0.078818 0.022579 0.057492 6.07590 7.96113 18.96704 -0.073291 -0.046189 -0.165181 0.33073 0.02908 23.51276 0.078233 -0.092254 0.066179 0.47042 7.78864 18.99115 0.063909 -0.037983 -0.089972 3.93596 4.97937 23.51276 0.078233 -0.092254 0.066179 4.07566 2.83834 18.99115 0.063909 -0.037983 -0.089972 ----------------------------------------------------------------------------------- total drift: -0.009224 0.076567 0.038333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8492154808 eV energy without entropy= -503.8279532902 energy(sigma->0) = -503.83858439 d Force = 0.4550418E-01[ 0.171E-01, 0.740E-01] d Energy = 0.4550833E-01-0.415E-05 d Force =-0.3118309E+02[-0.306E+02,-0.318E+02] d Ewald =-0.3118314E+02 0.571E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2799138E-01 (-0.1159758E+01) number of electron 319.9999995 magnetization augmentation part 24.2893537 magnetization free energy = -0.498761718483E+03 energy without entropy= -0.498740789018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2352784E-01 (-0.2715978E-01) number of electron 319.9999995 magnetization augmentation part 24.2649594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.498785246322E+03 energy without entropy= -0.498764412973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3575826E-02 (-0.1048634E-02) number of electron 319.9999995 magnetization augmentation part 24.2755038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 0.9219 1.5944 free energy = -0.498781670496E+03 energy without entropy= -0.498760602399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2270585E-02 (-0.2120205E-02) number of electron 319.9999995 magnetization augmentation part 24.2878134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 1.6767 0.8919 0.2275 free energy = -0.498783941081E+03 energy without entropy= -0.498764197028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2293890E-02 (-0.2397999E-02) number of electron 319.9999995 magnetization augmentation part 24.2824918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 2.0734 0.8300 0.8300 0.1546 free energy = -0.498781647191E+03 energy without entropy= -0.498760608807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1920545E-03 (-0.1073164E-02) number of electron 319.9999995 magnetization augmentation part 24.2730428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 2.3974 0.7762 0.7762 0.6676 0.1451 free energy = -0.498781455137E+03 energy without entropy= -0.498760494546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2970365E-03 (-0.2298031E-03) number of electron 319.9999995 magnetization augmentation part 24.2781561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 2.5185 1.0086 1.0086 0.6335 0.6335 0.1445 free energy = -0.498781158100E+03 energy without entropy= -0.498759881006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8568026E-05 (-0.1305916E-04) number of electron 319.9999995 magnetization augmentation part 24.2773310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 2.6078 1.2829 1.2829 0.7101 0.7101 0.6545 0.1445 free energy = -0.498781149532E+03 energy without entropy= -0.498759878021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2347682E-05 (-0.1444946E-05) number of electron 319.9999995 magnetization augmentation part 24.2773310 magnetization free energy = -0.498781147185E+03 energy without entropy= -0.498759862805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5124 2 -41.5124 3 -44.5251 4 -44.5251 5 -99.8413 6 -96.1353 7 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.56200 -6.70203 -5.87531 0.02821 0.18413 -0.00324 ------------------------------------------------------------------------------------- Total 2.05269 -1.01159 -3.66976 -1.08405 1.60665 1.33254 in kB 1.77189 -0.87320 -3.16775 -0.93576 1.38686 1.15025 external pressure = -0.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.623E-04 0.898E-04 0.400E+02 0.404E+01 -.102E+02 -.466E+02 -.469E+01 0.561E+01 0.661E+01 0.594E+00 0.449E+01 -.191E-03 0.235E-03 0.478E-03 -.682E+02 0.144E+02 -.227E+03 0.751E+02 -.167E+02 0.231E+03 -.694E+01 0.227E+01 -.393E+01 -.319E-03 0.783E-04 0.194E-03 -.314E+02 0.146E+02 -.159E+02 0.376E+02 -.166E+02 0.118E+02 -.617E+01 0.195E+01 0.403E+01 0.438E-03 -.362E-04 0.520E-03 -.682E+02 0.144E+02 -.227E+03 0.751E+02 -.167E+02 0.231E+03 -.694E+01 0.227E+01 -.393E+01 -.318E-03 0.763E-04 0.194E-03 -.314E+02 0.146E+02 -.159E+02 0.376E+02 -.166E+02 0.118E+02 -.617E+01 0.195E+01 0.403E+01 0.440E-03 -.544E-04 0.469E-03 ----------------------------------------------------------------------------------------------- -.236E+02 0.732E+02 0.717E+02 -.313E-12 0.366E-12 0.318E-12 0.236E+02 -.731E+02 -.720E+02 0.969E-02 -.552E-02 0.327E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11238 -0.11180 15.14607 0.079820 0.008459 -0.089976 3.49286 4.83849 15.14607 0.079820 0.008459 -0.089976 6.77871 9.14474 21.16621 -0.060353 -0.048025 0.053209 3.17348 4.19444 21.16621 -0.060353 -0.048025 0.053209 3.15368 8.05538 18.78813 0.113053 0.040306 -0.065468 3.87547 1.75953 12.52355 0.010846 -0.106625 0.137562 6.75891 3.10509 18.78813 0.113053 0.040306 -0.065468 0.27023 6.70982 12.52355 0.010846 -0.106625 0.137562 0.80725 2.28958 18.75398 -0.053423 -0.051353 0.050509 6.44843 7.76119 12.36988 0.118429 -0.116921 -0.050604 4.41249 7.23987 18.75398 -0.053423 -0.051353 0.050509 2.84320 2.81090 12.36988 0.118429 -0.116921 -0.050604 3.08454 8.72956 20.16760 -0.059583 -0.115934 0.047709 3.83794 0.74625 11.49370 0.021303 0.030575 0.056391 6.68977 3.77926 20.16760 -0.059583 -0.115934 0.047709 0.23271 5.69655 11.49370 0.021303 0.030575 0.056391 3.16242 9.05097 17.74083 -0.012482 0.160026 -0.026147 3.63553 1.08093 13.92225 -0.004891 0.077882 -0.183050 6.76766 4.10067 17.74083 -0.012482 0.160026 -0.026147 0.03030 6.03123 13.92225 -0.004891 0.077882 -0.183050 1.98955 7.12160 18.69773 0.006487 0.068751 -0.028567 5.23832 2.41175 12.63949 -0.158876 -0.094019 -0.042165 5.59478 2.17130 18.69773 0.006487 0.068751 -0.028567 1.63308 7.36205 12.63949 -0.158876 -0.094019 -0.042165 1.36239 0.77476 16.36520 0.005610 0.135660 -0.008984 5.37855 8.99161 14.32690 0.012044 -0.038969 -0.012013 4.96762 5.72505 16.36520 0.005610 0.135660 -0.008984 1.77332 4.04132 14.32690 0.012044 -0.038969 -0.012013 2.27938 4.87973 16.98251 0.049620 0.113571 -0.085669 4.83368 4.81574 13.66488 0.030867 -0.037775 0.061864 5.88462 -0.07057 16.98251 0.049620 0.113571 -0.085669 1.22845 9.76604 13.66488 0.030867 -0.037775 0.061864 0.57793 7.85068 15.75036 -0.202269 0.003546 -0.001466 6.67386 1.93716 14.71123 -0.022477 -0.043659 0.087356 4.18316 2.90039 15.75036 -0.202269 0.003546 -0.001466 3.06863 6.88745 14.71123 -0.022477 -0.043659 0.087356 1.11634 0.51147 20.58176 -0.031892 0.026392 0.032067 1.15054 8.07593 22.27794 0.042141 -0.071032 -0.180389 4.72158 5.46176 20.58176 -0.031892 0.026392 0.032067 4.75577 3.12563 22.27794 0.042141 -0.071032 -0.180389 1.58718 5.35433 20.59004 0.083982 -0.010767 0.099381 1.97447 2.64996 22.00853 -0.008995 0.014889 0.009413 5.19241 0.40403 20.59004 0.083982 -0.010767 0.099381 5.57971 7.60026 22.00853 -0.008995 0.014889 0.009413 3.13352 5.24655 23.02790 0.027238 0.123438 0.111455 3.27639 3.09178 19.52476 -0.056929 -0.055395 -0.005200 6.73876 0.29626 23.02790 0.027238 0.123438 0.111455 6.88163 8.04208 19.52476 -0.056929 -0.055395 -0.005200 1.19572 1.37574 17.11600 -0.028917 -0.031844 -0.005764 5.69696 8.48864 13.48627 0.029464 0.063967 0.079894 4.80096 6.32603 17.11600 -0.028917 -0.031844 -0.005764 2.09172 3.53834 13.48627 0.029464 0.063967 0.079894 2.12569 0.22612 16.62143 0.014631 -0.079320 0.077689 4.73220 9.71045 14.04157 -0.096556 -0.037967 0.035342 5.73093 5.17641 16.62143 0.014631 -0.079320 0.077689 1.12697 4.76015 14.04157 -0.096556 -0.037967 0.035342 1.41158 4.52350 16.71242 -0.039758 -0.023264 -0.028017 5.70423 5.29414 13.70989 0.047252 0.089162 0.073312 5.01682 9.47379 16.71242 -0.039758 -0.023264 -0.028017 2.09900 0.34384 13.70989 0.047252 0.089162 0.073312 2.09265 5.79331 17.28695 -0.057052 -0.075540 -0.003248 4.99639 3.98722 13.13205 -0.043121 0.020768 -0.083576 5.69789 0.84301 17.28695 -0.057052 -0.075540 -0.003248 1.39115 8.93752 13.13205 -0.043121 0.020768 -0.083576 1.53752 7.81571 15.53067 0.053746 -0.129781 -0.028118 6.17273 2.04634 13.81377 -0.055247 0.071196 0.067263 5.14275 2.86542 15.53067 0.053746 -0.129781 -0.028118 2.56750 6.99663 13.81377 -0.055247 0.071196 0.067263 0.21781 7.14272 15.10248 0.105523 0.074019 0.043318 0.28713 2.46551 14.62194 -0.003985 0.009743 -0.073915 3.82304 2.19243 15.10248 0.105523 0.074019 0.043318 3.89236 7.41580 14.62194 -0.003985 0.009743 -0.073915 0.91109 1.11170 19.78308 0.092242 0.014007 -0.037619 0.89836 7.13267 22.32441 -0.060826 -0.011471 -0.061152 4.51632 6.06200 19.78308 0.092242 0.014007 -0.037619 4.50360 2.18238 22.32441 -0.060826 -0.011471 -0.061152 1.89922 9.82804 20.31389 -0.028444 0.056457 0.007959 1.96527 8.06820 21.72829 0.181239 0.105721 -0.266027 5.50446 4.87774 20.31389 -0.028444 0.056457 0.007959 5.57051 3.11790 21.72829 0.181239 0.105721 -0.266027 0.77350 4.81746 20.35730 0.034860 -0.012953 0.062866 1.15648 2.83745 22.49886 -0.055923 0.044414 0.043924 4.37873 -0.13284 20.35730 0.034860 -0.012953 0.062866 4.76171 7.78774 22.49886 -0.055923 0.044414 0.043924 1.75162 5.98373 19.81813 -0.040715 -0.026520 0.139487 1.72878 1.87230 21.41932 0.029664 -0.032738 0.076509 5.35686 1.03343 19.81813 -0.040715 -0.026520 0.139487 5.33402 6.82259 21.41932 0.029664 -0.032738 0.076509 2.39500 5.13651 23.65526 -0.026348 0.025851 0.021472 2.46918 3.01494 18.96553 0.016025 -0.040103 -0.097149 6.00024 0.18621 23.65526 -0.026348 0.025851 0.021472 6.07441 7.96524 18.96553 0.016025 -0.040103 -0.097149 0.33110 0.02366 23.51447 0.013712 -0.068077 0.037904 0.47162 7.78821 18.99508 -0.010739 -0.018747 -0.049576 3.93633 4.97396 23.51447 0.013712 -0.068077 0.037904 4.07685 2.83792 18.99508 -0.010739 -0.018747 -0.049576 ----------------------------------------------------------------------------------- total drift: -0.022452 0.046295 -0.009308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8997753068 eV energy without entropy= -503.8784909277 energy(sigma->0) = -503.88913312 d Force = 0.5043026E-01[ 0.300E-01, 0.709E-01] d Energy = 0.5055983E-01-0.130E-03 d Force =-0.2113126E+02[-0.211E+02,-0.211E+02] d Ewald =-0.2113097E+02-0.298E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050560 1 .order -0.050430 -0.070898 -0.029962 (g-gl).g = 0.130E+00 g.g = 0.186E+00 gl.gl = 0.194E+00 g(Force) = 0.186E+00 g(Stress)= 0.000E+00 ortho = 0.326E-01 gamma = 0.66874 trial = 0.34126 opt step = 0.58318 (harmonic = 0.59104) maximal distance =0.02006912 next E = -503.910442 (d E = -0.06123) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1644108E-02 (-0.5828783E+00) number of electron 319.9999996 magnetization augmentation part 24.2921984 magnetization free energy = -0.498779505424E+03 energy without entropy= -0.498758304956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1190439E-01 (-0.1508520E-01) number of electron 319.9999996 magnetization augmentation part 24.2749431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 0.9125 free energy = -0.498791409810E+03 energy without entropy= -0.498770528657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1813141E-02 (-0.7129408E-03) number of electron 319.9999996 magnetization augmentation part 24.2862382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 0.8688 1.5459 free energy = -0.498789596669E+03 energy without entropy= -0.498768353362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5521235E-02 (-0.3405125E-02) number of electron 319.9999996 magnetization augmentation part 24.2818078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 1.7301 0.8759 0.1961 free energy = -0.498795117904E+03 energy without entropy= -0.498776732538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5713411E-02 (-0.2288466E-02) number of electron 319.9999996 magnetization augmentation part 24.2853539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 2.3159 0.8940 0.8940 0.1710 free energy = -0.498789404493E+03 energy without entropy= -0.498768167347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4542173E-04 (-0.1484626E-03) number of electron 319.9999996 magnetization augmentation part 24.2857185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0864 2.5136 0.9785 0.9785 0.7914 0.1697 free energy = -0.498789359071E+03 energy without entropy= -0.498768071342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4600046E-05 (-0.3169976E-04) number of electron 319.9999996 magnetization augmentation part 24.2841878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 2.4627 1.0438 1.0438 0.8653 0.6072 0.1694 free energy = -0.498789354471E+03 energy without entropy= -0.498768080055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5386089E-05 (-0.7791247E-05) number of electron 319.9999996 magnetization augmentation part 24.2841878 magnetization free energy = -0.498789349085E+03 energy without entropy= -0.498768044062E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5222 2 -41.5222 3 -44.5081 4 -44.5081 5 -99.8583 6 -96.1215 7 -99.8583 8 -96.1221 9 -79.6110 10 -75.8723 11 -79.6111 12 -75.8722 13 -79.7630 14 -75.5200 15 -79.7630 16 -75.5203 17 -79.1609 18 -76.2046 19 -79.1609 20 -76.2046 21 -79.6426 22 -76.0570 23 -79.6426 24 -76.0572 25 -78.4727 26 -77.0222 27 -78.4728 28 -77.0221 29 -78.7180 30 -76.5264 31 -78.7180 32 -76.5264 33 -77.3698 34 -77.4631 35 -77.3696 36 -77.4633 37 -80.4564 38 -81.1739 39 -80.4564 40 -81.1739 41 -80.0814 42 -80.9184 43 -80.0814 44 -80.9184 45 -81.7505 46 -79.8738 47 -81.7505 48 -79.8738 49 -42.3863 50 -39.6637 51 -42.3863 52 -39.6635 53 -42.3002 54 -40.1344 55 -42.3002 56 -40.1343 57 -42.4937 58 -39.8974 59 -42.4937 60 -39.8975 61 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----------------------------------------------------------------------------------------------- -.231E+02 0.729E+02 0.687E+02 0.178E-12 -.274E-12 0.372E-11 0.230E+02 -.729E+02 -.699E+02 0.179E-01 0.391E-02 0.115E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11048 -0.11093 15.14574 0.069610 0.008734 -0.105931 3.49475 4.83936 15.14574 0.069610 0.008734 -0.105931 6.78057 9.14378 21.16754 -0.079073 -0.042332 0.062567 3.17534 4.19349 21.16754 -0.079073 -0.042332 0.062567 3.15220 8.05458 18.79160 0.211998 0.045013 0.012455 3.87515 1.75576 12.52448 0.080148 0.093598 0.240216 6.75743 3.10428 18.79160 0.211998 0.045013 0.012455 0.26991 6.70605 12.52448 0.080148 0.093598 0.240216 0.80907 2.28942 18.75367 -0.166518 -0.015624 0.062092 6.44877 7.75548 12.37130 0.041733 -0.035789 -0.037693 4.41430 7.23971 18.75367 -0.166518 -0.015624 0.062092 2.84354 2.80519 12.37130 0.041733 -0.035789 -0.037693 3.08518 8.72789 20.17521 -0.079006 -0.195242 -0.044795 3.83701 0.74621 11.49911 0.015702 -0.194414 -0.170779 6.69042 3.77760 20.17521 -0.079006 -0.195242 -0.044795 0.23177 5.69650 11.49911 0.015702 -0.194414 -0.170779 3.16250 9.05447 17.74915 -0.039811 0.168721 -0.054477 3.63838 1.08088 13.92077 -0.022317 0.036542 -0.068715 6.76774 4.10418 17.74915 -0.039811 0.168721 -0.054477 0.03315 6.03118 13.92077 -0.022317 0.036542 -0.068715 1.98695 7.12055 18.69818 0.061264 0.094974 -0.019274 5.23765 2.40990 12.63556 -0.135462 -0.083529 -0.018133 5.59218 2.17025 18.69818 0.061264 0.094974 -0.019274 1.63242 7.36019 12.63556 -0.135462 -0.083529 -0.018133 1.36306 0.77251 16.36565 -0.113815 0.227858 -0.043736 5.37919 8.99437 14.32692 0.069900 -0.129221 0.020952 4.96829 5.72281 16.36565 -0.113815 0.227858 -0.043736 1.77395 4.04408 14.32692 0.069900 -0.129221 0.020952 2.27780 4.87869 16.97769 0.122069 0.278502 0.006753 4.83493 4.81465 13.66391 -0.011399 -0.061137 0.053832 5.88304 -0.07160 16.97769 0.122069 0.278502 0.006753 1.22969 9.76495 13.66391 -0.011399 -0.061137 0.053832 0.58006 7.85078 15.75024 -0.579873 -0.011263 0.051424 6.67119 1.93811 14.71124 0.010984 -0.043312 0.086672 4.18530 2.90049 15.75024 -0.579873 -0.011263 0.051424 3.06595 6.88840 14.71124 0.010984 -0.043312 0.086672 1.11679 0.51126 20.58394 -0.033211 0.028419 0.052904 1.15256 8.07799 22.26652 0.013955 -0.227652 -0.156374 4.72202 5.46156 20.58394 -0.033211 0.028419 0.052904 4.75780 3.12770 22.26652 0.013955 -0.227652 -0.156374 1.58948 5.35265 20.58915 0.162225 0.084146 0.079779 1.97286 2.65167 22.00944 0.058726 0.000568 -0.023726 5.19472 0.40236 20.58915 0.162225 0.084146 0.079779 5.57809 7.60196 22.00944 0.058726 0.000568 -0.023726 3.13392 5.24705 23.02899 0.040131 0.099737 0.155644 3.27548 3.09249 19.52703 -0.068216 -0.078096 -0.094778 6.73916 0.29676 23.02899 0.040131 0.099737 0.155644 6.88072 8.04278 19.52703 -0.068216 -0.078096 -0.094778 1.19259 1.37625 17.11370 -0.017517 -0.041321 -0.009819 5.69495 8.48574 13.48942 0.037801 0.072808 0.060934 4.79782 6.32654 17.11370 -0.017517 -0.041321 -0.009819 2.08972 3.53544 13.48942 0.037801 0.072808 0.060934 2.12285 0.22556 16.62475 0.124126 -0.152625 0.117932 4.73239 9.70953 14.04185 -0.138427 0.021190 0.006476 5.72808 5.17586 16.62475 0.124126 -0.152625 0.117932 1.12715 4.75923 14.04185 -0.138427 0.021190 0.006476 1.41227 4.52364 16.70695 -0.132165 -0.054366 -0.058299 5.70387 5.29223 13.70861 0.095353 0.121561 0.078750 5.01751 9.47394 16.70695 -0.132165 -0.054366 -0.058299 2.09863 0.34194 13.70861 0.095353 0.121561 0.078750 2.09143 5.79389 17.28710 -0.038048 -0.206832 -0.050911 4.99733 3.98924 13.12631 -0.053131 0.004575 -0.077823 5.69667 0.84360 17.28710 -0.038048 -0.206832 -0.050911 1.39210 8.93954 13.12631 -0.053131 0.004575 -0.077823 1.53222 7.81529 15.53614 0.417861 -0.132601 -0.107673 6.16898 2.04753 13.81402 -0.055626 0.072082 0.058774 5.13745 2.86500 15.53614 0.417861 -0.132601 -0.107673 2.56375 6.99782 13.81402 -0.055626 0.072082 0.058774 0.22064 7.14313 15.09987 0.108732 0.088650 0.064915 0.28451 2.46693 14.62099 -0.025109 -0.002738 -0.073701 3.82588 2.19283 15.09987 0.108732 0.088650 0.064915 3.88975 7.41722 14.62099 -0.025109 -0.002738 -0.073701 0.91326 1.11040 19.78501 0.094426 0.020943 -0.053577 0.90171 7.13114 22.31857 -0.015310 0.142941 -0.074476 4.51849 6.06069 19.78501 0.094426 0.020943 -0.053577 4.50695 2.18085 22.31857 -0.015310 0.142941 -0.074476 1.90052 9.82751 20.32024 -0.023622 0.060245 -0.005639 1.96452 8.07008 21.71099 0.170393 0.104368 -0.252897 5.50576 4.87722 20.32024 -0.023622 0.060245 -0.005639 5.56975 3.11978 21.71099 0.170393 0.104368 -0.252897 0.77567 4.82050 20.35719 -0.023563 -0.060490 0.048287 1.15773 2.83900 22.50137 -0.120953 0.058378 0.080308 4.38090 -0.12979 20.35719 -0.023563 -0.060490 0.048287 4.76297 7.78929 22.50137 -0.120953 0.058378 0.080308 1.75507 5.98567 19.81807 -0.058711 -0.072441 0.181579 1.72681 1.87341 21.42143 0.029425 -0.029413 0.078351 5.36031 1.03538 19.81807 -0.058711 -0.072441 0.181579 5.33205 6.82370 21.42143 0.029425 -0.029413 0.078351 2.39399 5.14114 23.65685 0.012254 0.028024 -0.004799 2.46812 3.01786 18.96446 0.078611 -0.036367 -0.049018 5.99922 0.19085 23.65685 0.012254 0.028024 -0.004799 6.07336 7.96815 18.96446 0.078611 -0.036367 -0.049018 0.33136 0.01982 23.51568 -0.033031 -0.050497 0.017226 0.47247 7.78791 18.99788 -0.063516 -0.005274 -0.021781 3.93659 4.97012 23.51568 -0.033031 -0.050497 0.017226 4.07770 2.83762 18.99788 -0.063516 -0.005274 -0.021781 ----------------------------------------------------------------------------------- total drift: -0.030234 0.033768 -0.019486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9103035850 eV energy without entropy= -503.8889985619 energy(sigma->0) = -503.89965107 d Force = 0.1050437E-01[-0.232E-03, 0.212E-01] d Energy = 0.1052828E-01-0.239E-04 d Force =-0.1497945E+02[-0.150E+02,-0.150E+02] d Ewald =-0.1497935E+02-0.105E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1811722E-01 (-0.1047176E+01) number of electron 319.9999992 magnetization augmentation part 24.2906711 magnetization free energy = -0.498807471691E+03 energy without entropy= -0.498786118450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1953404E-01 (-0.2249752E-01) number of electron 319.9999992 magnetization augmentation part 24.2811949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 1.0418 free energy = -0.498827005727E+03 energy without entropy= -0.498805971782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1139923E-02 (-0.1065310E-02) number of electron 319.9999992 magnetization augmentation part 24.2917064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 1.3286 0.7994 free energy = -0.498825865804E+03 energy without entropy= -0.498804903639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1198874E-01 (-0.1115825E-01) number of electron 319.9999992 magnetization augmentation part 24.2846557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 1.8867 0.9286 0.2195 free energy = -0.498837854542E+03 energy without entropy= -0.498820158354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1227634E-01 (-0.7861742E-03) number of electron 319.9999992 magnetization augmentation part 24.2865582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 2.3767 0.8859 0.8859 0.2627 free energy = -0.498825578205E+03 energy without entropy= -0.498804753253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4399537E-03 (-0.2211202E-02) number of electron 319.9999992 magnetization augmentation part 24.2881946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 2.3407 0.8199 0.8199 0.6162 0.2899 free energy = -0.498826018159E+03 energy without entropy= -0.498805446305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8145765E-03 (-0.9509355E-03) number of electron 319.9999992 magnetization augmentation part 24.2907512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 2.5346 1.0806 1.0806 0.6740 0.2784 0.2784 free energy = -0.498825203582E+03 energy without entropy= -0.498803919010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7615033E-04 (-0.3215714E-04) number of electron 319.9999992 magnetization augmentation part 24.2883706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0165 2.6315 1.2360 1.2360 0.9168 0.4258 0.3346 0.3346 free energy = -0.498825279732E+03 energy without entropy= -0.498804117655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1806238E-03 (-0.1086238E-03) number of electron 319.9999992 magnetization augmentation part 24.2889046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 2.8799 1.5487 1.1442 1.0285 1.0285 0.4711 0.3221 0.3221 free energy = -0.498825099109E+03 energy without entropy= -0.498803773394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2321851E-04 (-0.1665736E-04) number of electron 319.9999992 magnetization augmentation part 24.2883164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 2.7145 2.1873 1.1027 1.1027 0.8997 0.7904 0.4219 0.3285 0.3285 free energy = -0.498825122327E+03 energy without entropy= -0.498803831445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1874396E-04 (-0.1273661E-04) number of electron 319.9999992 magnetization augmentation part 24.2883856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.4153 2.3603 1.2270 1.2270 0.9634 0.7817 0.7817 0.3283 0.3283 0.4268 free energy = -0.498825103583E+03 energy without entropy= -0.498803791430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3152603E-05 (-0.2735418E-06) number of electron 319.9999992 magnetization augmentation part 24.2883856 magnetization free energy = -0.498825106736E+03 energy without entropy= -0.498803795318E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5428 2 -41.5428 3 -44.4921 4 -44.4921 5 -99.8812 6 -96.1150 7 -99.8812 8 -96.1148 9 -79.6416 10 -75.8568 11 -79.6416 12 -75.8568 13 -79.7798 14 -75.4865 15 -79.7798 16 -75.4865 17 -79.1849 18 -76.2485 19 -79.1849 20 -76.2482 21 -79.6531 22 -76.0611 23 -79.6531 24 -76.0610 25 -78.5021 26 -77.0526 27 -78.5020 28 -77.0527 29 -78.7345 30 -76.5635 31 -78.7345 32 -76.5636 33 -77.4035 34 -77.4957 35 -77.4037 36 -77.4956 37 -80.4658 38 -81.1474 39 -80.4658 40 -81.1474 41 -80.0909 42 -80.9087 43 -80.0909 44 -80.9087 45 -81.7344 46 -79.8736 47 -81.7344 48 -79.8735 49 -42.4366 50 -39.7106 51 -42.4366 52 -39.7108 53 -42.3015 54 -40.1620 55 -42.3014 56 -40.1621 57 -42.4882 58 -39.9356 59 -42.4882 60 -39.9355 61 -42.4617 62 -39.7467 63 -42.4617 64 -39.7466 65 -41.2337 66 -39.9243 67 -41.2339 68 -39.9241 69 -40.2051 70 -41.1995 71 -40.2053 72 -41.1993 73 -43.3122 74 -44.8369 75 -43.3122 76 -44.8369 77 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----------------------------------------------------------------------------------- -0.10714 -0.10971 15.14390 0.038881 0.002383 -0.104259 3.49810 4.84059 15.14390 0.038881 0.002383 -0.104259 6.78186 9.14200 21.17007 -0.086262 -0.037916 0.069506 3.17663 4.19171 21.17007 -0.086262 -0.037916 0.069506 3.15319 8.05416 18.79617 0.103224 0.058860 0.021605 3.87583 1.75224 12.52891 0.059811 0.078390 -0.003533 6.75842 3.10386 18.79617 0.103224 0.058860 0.021605 0.27059 6.70254 12.52891 0.059811 0.078390 -0.003533 0.80912 2.28900 18.75412 -0.182390 -0.008794 0.057309 6.44977 7.74777 12.37261 -0.072009 0.086422 -0.015144 4.41436 7.23930 18.75412 -0.182390 -0.008794 0.057309 2.84454 2.79747 12.37261 -0.072009 0.086422 -0.015144 3.08494 8.72315 20.18424 -0.064691 -0.226907 -0.097212 3.83603 0.74352 11.50368 0.012889 -0.272328 -0.218745 6.69017 3.77285 20.18424 -0.064691 -0.226907 -0.097212 0.23080 5.69382 11.50368 0.012889 -0.272328 -0.218745 3.16207 9.06119 17.75897 -0.026188 0.125258 -0.026372 3.64169 1.08131 13.91796 -0.037136 -0.053225 0.153236 6.76731 4.11089 17.75897 -0.026188 0.125258 -0.026372 0.03646 6.03161 13.91796 -0.037136 -0.053225 0.153236 1.98448 7.12049 18.69850 0.151133 0.153914 -0.013424 5.23498 2.40642 12.63033 0.011679 -0.013260 0.061995 5.58972 2.17020 18.69850 0.151133 0.153914 -0.013424 1.62975 7.35671 12.63033 0.011679 -0.013260 0.061995 1.36238 0.77275 16.36564 -0.012820 0.109871 -0.087651 5.38093 8.99613 14.32722 0.036566 -0.108020 0.069694 4.96761 5.72304 16.36564 -0.012820 0.109871 -0.087651 1.77570 4.04584 14.32722 0.036566 -0.108020 0.069694 2.27745 4.88113 16.97167 0.050504 0.155837 -0.038337 4.83635 4.81245 13.66340 0.025707 -0.047248 0.035907 5.88268 -0.06916 16.97167 0.050504 0.155837 -0.038337 1.23112 9.76274 13.66340 0.025707 -0.047248 0.035907 0.57495 7.85076 15.75077 -0.383672 0.016071 0.048527 6.66794 1.93873 14.71241 0.017358 -0.011200 0.044910 4.18018 2.90046 15.75077 -0.383672 0.016071 0.048527 3.06271 6.88902 14.71241 0.017358 -0.011200 0.044910 1.11690 0.51139 20.58743 -0.016806 0.038511 0.036429 1.15531 8.07754 22.24995 0.101113 -0.187135 -0.190721 4.72214 5.46168 20.58743 -0.016806 0.038511 0.036429 4.76054 3.12725 22.24995 0.101113 -0.187135 -0.190721 1.59459 5.35167 20.58911 0.124689 0.068801 0.077727 1.97160 2.65384 22.01028 0.027732 0.024146 0.017296 5.19983 0.40137 20.58911 0.124689 0.068801 0.077727 5.57683 7.60413 22.01028 0.027732 0.024146 0.017296 3.13497 5.24903 23.03247 0.055852 0.084035 0.141144 3.27341 3.09233 19.52862 -0.044997 -0.090589 -0.140270 6.74020 0.29873 23.03247 0.055852 0.084035 0.141144 6.87865 8.04263 19.52862 -0.044997 -0.090589 -0.140270 1.18838 1.37634 17.11066 -0.025469 0.006383 0.054525 5.69292 8.48304 13.49424 0.056343 0.055133 -0.004417 4.79361 6.32664 17.11066 -0.025469 0.006383 0.054525 2.08769 3.53275 13.49424 0.056343 0.055133 -0.004417 2.12092 0.22280 16.63055 0.041426 -0.088682 0.096935 4.73075 9.70865 14.04230 -0.115039 0.013588 -0.000451 5.72615 5.17309 16.63055 0.041426 -0.088682 0.096935 1.12552 4.75836 14.04230 -0.115039 0.013588 -0.000451 1.41137 4.52309 16.69924 -0.038228 -0.011068 -0.029451 5.70470 5.29146 13.70803 0.076570 0.109287 0.071783 5.01660 9.47339 16.69924 -0.038228 -0.011068 -0.029451 2.09946 0.34117 13.70803 0.076570 0.109287 0.071783 2.08938 5.79185 17.28660 -0.058375 -0.121973 -0.025494 4.99782 3.99186 13.11799 -0.061367 0.003540 -0.062946 5.69461 0.84156 17.28660 -0.058375 -0.121973 -0.025494 1.39259 8.94216 13.11799 -0.061367 0.003540 -0.062946 1.53113 7.81298 15.54162 0.302610 -0.109408 -0.065690 6.16348 2.05000 13.81512 -0.044525 0.060212 0.067463 5.13637 2.86268 15.54162 0.302610 -0.109408 -0.065690 2.55825 7.00030 13.81512 -0.044525 0.060212 0.067463 0.22570 7.14484 15.09744 0.033590 0.039458 0.038715 0.28086 2.46869 14.61880 -0.045992 -0.017888 -0.063384 3.83094 2.19454 15.09744 0.033590 0.039458 0.038715 3.88610 7.41898 14.61880 -0.045992 -0.017888 -0.063384 0.91728 1.10903 19.78673 0.087592 0.011784 -0.041096 0.90575 7.13113 22.31016 0.008411 0.134307 -0.091174 4.52252 6.05933 19.78673 0.087592 0.011784 -0.041096 4.51099 2.18084 22.31016 0.008411 0.134307 -0.091174 1.90185 9.82765 20.32820 -0.028769 0.065319 -0.013555 1.96585 8.07387 21.68565 0.061515 0.075460 -0.173216 5.50708 4.87736 20.32820 -0.028769 0.065319 -0.013555 5.57109 3.12357 21.68565 0.061515 0.075460 -0.173216 0.77810 4.82355 20.35770 -0.005772 -0.061841 0.063642 1.15769 2.84175 22.50564 -0.088213 0.047497 0.058880 4.38334 -0.12675 20.35770 -0.005772 -0.061841 0.063642 4.76292 7.79205 22.50564 -0.088213 0.047497 0.058880 1.75865 5.98716 19.82043 -0.054525 -0.065762 0.162107 1.72471 1.87442 21.42516 0.024521 -0.036451 0.071127 5.36388 1.03686 19.82043 -0.054525 -0.065762 0.162107 5.32994 6.82471 21.42516 0.024521 -0.036451 0.071127 2.39287 5.14739 23.65881 0.028159 0.023918 -0.001509 2.46784 3.02106 18.96245 0.102015 -0.036223 -0.031559 5.99810 0.19710 23.65881 0.028159 0.023918 -0.001509 6.07308 7.97135 18.96245 0.102015 -0.036223 -0.031559 0.33124 0.01428 23.51745 -0.052344 -0.043387 0.024845 0.47269 7.78746 19.00112 -0.094298 0.000920 -0.005693 3.93648 4.96458 23.51745 -0.052344 -0.043387 0.024845 4.07792 2.83716 19.00112 -0.094298 0.000920 -0.005693 ----------------------------------------------------------------------------------- total drift: 0.008702 0.098426 -0.039062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9490755321 eV energy without entropy= -503.9277641139 energy(sigma->0) = -503.93841982 d Force = 0.3877266E-01[ 0.299E-01, 0.477E-01] d Energy = 0.3877195E-01 0.713E-06 d Force =-0.1805214E+02[-0.180E+02,-0.181E+02] d Ewald =-0.1805204E+02-0.104E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038772 1 .order -0.038773 -0.047680 -0.029866 (g-gl).g = 0.204E+00 g.g = 0.172E+00 gl.gl = 0.186E+00 g(Force) = 0.172E+00 g(Stress)= 0.000E+00 ortho =-0.958E-03 gamma = 1.09754 trial = 0.27936 opt step = 0.74771 (harmonic = 0.74771) maximal distance =0.02627582 next E = -503.974111 (d E = -0.06381) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2934267E-01 (-0.2937953E+01) number of electron 319.9999987 magnetization augmentation part 24.2979556 magnetization free energy = -0.498795760912E+03 energy without entropy= -0.498774339708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5422206E-01 (-0.6275736E-01) number of electron 319.9999987 magnetization augmentation part 24.2861543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 free energy = -0.498849982976E+03 energy without entropy= -0.498829009146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4555840E-02 (-0.1497238E-02) number of electron 319.9999986 magnetization augmentation part 24.2942813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 0.9691 1.8701 free energy = -0.498845427136E+03 energy without entropy= -0.498824193415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6911743E-03 (-0.1573272E-02) number of electron 319.9999987 magnetization augmentation part 24.2937457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 1.9629 0.9509 0.2845 free energy = -0.498846118311E+03 energy without entropy= -0.498825741773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1030807E-03 (-0.3948650E-02) number of electron 319.9999987 magnetization augmentation part 24.2938976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 2.4376 0.9554 0.9554 0.1251 free energy = -0.498846221391E+03 energy without entropy= -0.498825892555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1379356E-02 (-0.6980918E-03) number of electron 319.9999987 magnetization augmentation part 24.2942207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 2.5124 1.0384 1.0384 0.8272 0.1244 free energy = -0.498844842036E+03 energy without entropy= -0.498823525314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1700306E-04 (-0.2823312E-04) number of electron 319.9999987 magnetization augmentation part 24.2938352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 2.6723 1.2002 1.2002 0.8698 0.8698 0.1243 free energy = -0.498844825033E+03 energy without entropy= -0.498823499864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8838142E-05 (-0.4549150E-05) number of electron 319.9999987 magnetization augmentation part 24.2938352 magnetization free energy = -0.498844816195E+03 energy without entropy= -0.498823491780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5764 2 -41.5764 3 -44.4647 4 -44.4647 5 -99.9192 6 -96.1045 7 -99.9192 8 -96.1045 9 -79.6924 10 -75.8376 11 -79.6924 12 -75.8376 13 -79.8067 14 -75.4350 15 -79.8067 16 -75.4353 17 -79.2245 18 -76.3237 19 -79.2245 20 -76.3237 21 -79.6701 22 -76.0714 23 -79.6701 24 -76.0712 25 -78.5489 26 -77.1044 27 -78.5489 28 -77.1045 29 -78.7599 30 -76.6278 31 -78.7599 32 -76.6277 33 -77.4588 34 -77.5500 35 -77.4589 36 -77.5497 37 -80.4806 38 -81.0983 39 -80.4806 40 -81.0983 41 -80.1053 42 -80.8922 43 -80.1053 44 -80.8922 45 -81.7067 46 -79.8713 47 -81.7067 48 -79.8713 49 -42.5180 50 -39.7929 51 -42.5179 52 -39.7930 53 -42.3004 54 -40.2098 55 -42.3004 56 -40.2097 57 -42.4759 58 -40.0018 59 -42.4759 60 -40.0017 61 -42.5257 62 -39.7961 63 -42.5258 64 -39.7959 65 -41.2329 66 -39.9479 67 -41.2330 68 -39.9477 69 -40.3099 70 -41.2460 71 -40.3100 72 -41.2459 73 -43.3401 74 -44.8066 75 -43.3401 76 -44.8066 77 -43.5567 78 -44.3749 79 -43.5567 80 -44.3750 81 -43.3963 82 -44.9450 83 -43.3963 84 -44.9450 85 -43.1832 86 -43.8594 87 -43.1832 88 -43.8593 89 -45.5148 90 -43.2844 91 -45.5148 92 -43.2844 93 -45.3356 94 -43.0748 95 -45.3356 96 -43.0749 E-fermi : -1.9443 XC(G=0): -4.3630 alpha+bet : -3.1374 Fermi energy: -1.9443468032 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2526 2.00000 3 -26.3788 2.00000 4 -26.3658 2.00000 5 -25.7559 2.00000 6 -25.7304 2.00000 7 -25.6046 2.00000 8 -25.5553 2.00000 9 -25.0869 2.00000 10 -24.9930 2.00000 11 -24.7990 2.00000 12 -24.7663 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0.144E+02 -.166E+02 0.370E+02 -.163E+02 0.127E+02 -.609E+01 0.192E+01 0.391E+01 0.599E-03 -.140E-04 -.100E-02 ----------------------------------------------------------------------------------------------- -.194E+02 0.741E+02 0.690E+02 0.107E-12 -.341E-12 -.599E-12 0.194E+02 -.740E+02 -.693E+02 -.105E-01 -.143E-01 0.276E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10153 -0.10766 15.14081 -0.017664 -0.003055 -0.094447 3.50370 4.84263 15.14081 -0.017664 -0.003055 -0.094447 6.78403 9.13901 21.17431 -0.098707 -0.028949 0.078771 3.17879 4.18872 21.17431 -0.098707 -0.028949 0.078771 3.15484 8.05346 18.80383 -0.078383 0.088932 0.028651 3.87696 1.74635 12.53632 0.028132 0.061776 -0.436666 6.76007 3.10316 18.80383 -0.078383 0.088932 0.028651 0.27173 6.69664 12.53632 0.028132 0.061776 -0.436666 0.80922 2.28831 18.75488 -0.208865 0.006595 0.050005 6.45144 7.73483 12.37479 -0.264677 0.304993 0.033237 4.41445 7.23860 18.75488 -0.208865 0.006595 0.050005 2.84621 2.78453 12.37479 -0.264677 0.304993 0.033237 3.08453 8.71519 20.19939 -0.038459 -0.275992 -0.189811 3.83440 0.73903 11.51132 0.015796 -0.396013 -0.302116 6.68976 3.76489 20.19939 -0.038459 -0.275992 -0.189811 0.22916 5.68932 11.51132 0.015796 -0.396013 -0.302116 3.16135 9.07245 17.77543 -0.020366 0.054654 0.036102 3.64724 1.08203 13.91325 -0.068579 -0.218134 0.553584 6.76659 4.12215 17.77543 -0.020366 0.054654 0.036102 0.04200 6.03233 13.91325 -0.068579 -0.218134 0.553584 1.98034 7.12040 18.69903 0.307453 0.252680 0.002977 5.23051 2.40059 12.62156 0.275988 0.095892 0.186427 5.58558 2.17011 18.69903 0.307453 0.252680 0.002977 1.62527 7.35088 12.62156 0.275988 0.095892 0.186427 1.36124 0.77313 16.36561 0.155815 -0.083958 -0.156355 5.38386 8.99908 14.32772 -0.025638 -0.076590 0.152552 4.96647 5.72343 16.36561 0.155815 -0.083958 -0.156355 1.77862 4.04878 14.32772 -0.025638 -0.076590 0.152552 2.27685 4.88522 16.96159 -0.063035 -0.062046 -0.114101 4.83874 4.80875 13.66255 0.079734 -0.034452 0.003781 5.88208 -0.06507 16.96159 -0.063035 -0.062046 -0.114101 1.23351 9.75904 13.66255 0.079734 -0.034452 0.003781 0.56637 7.85071 15.75167 -0.067379 0.050302 0.044901 6.66250 1.93976 14.71437 0.029200 0.047023 -0.026023 4.17161 2.90042 15.75167 -0.067379 0.050302 0.044901 3.05727 6.89006 14.71437 0.029200 0.047023 -0.026023 1.11710 0.51159 20.59327 0.007591 0.050450 0.001612 1.15992 8.07679 22.22215 0.240351 -0.147086 -0.258408 4.72234 5.46189 20.59327 0.007591 0.050450 0.001612 4.76515 3.12649 22.22215 0.240351 -0.147086 -0.258408 1.60316 5.35002 20.58903 0.054164 0.048799 0.085749 1.96948 2.65748 22.01169 -0.017271 0.058793 0.082371 5.20840 0.39972 20.58903 0.054164 0.048799 0.085749 5.57472 7.60777 22.01169 -0.017271 0.058793 0.082371 3.13672 5.25234 23.03832 0.081963 0.052464 0.120597 3.26993 3.09207 19.53130 -0.011162 -0.113363 -0.213292 6.74196 0.30205 23.03832 0.081963 0.052464 0.120597 6.87517 8.04237 19.53130 -0.011162 -0.113363 -0.213292 1.18131 1.37649 17.10556 -0.039860 0.088013 0.161487 5.68952 8.47853 13.50231 0.087431 0.025021 -0.113688 4.78655 6.32679 17.10556 -0.039860 0.088013 0.161487 2.08428 3.52823 13.50231 0.087431 0.025021 -0.113688 2.11768 0.21817 16.64028 -0.095428 0.020551 0.059122 4.72801 9.70719 14.04305 -0.073548 0.000368 -0.011568 5.72292 5.16847 16.64028 -0.095428 0.020551 0.059122 1.12278 4.75689 14.04305 -0.073548 0.000368 -0.011568 1.40985 4.52217 16.68630 0.116105 0.062454 0.018468 5.70608 5.29017 13.70708 0.044225 0.089472 0.060284 5.01509 9.47246 16.68630 0.116105 0.062454 0.018468 2.10084 0.33988 13.70708 0.044225 0.089472 0.060284 2.08593 5.78843 17.28576 -0.092322 0.017650 0.018104 4.99864 3.99626 13.10403 -0.075391 0.008001 -0.034287 5.69117 0.83814 17.28576 -0.092322 0.017650 0.018104 1.39340 8.94655 13.10403 -0.075391 0.008001 -0.034287 1.52931 7.80910 15.55082 0.112553 -0.068059 0.000598 6.15426 2.05416 13.81698 -0.023620 0.041002 0.082443 5.13455 2.85880 15.55082 0.112553 -0.068059 0.000598 2.54903 7.00445 13.81698 -0.023620 0.041002 0.082443 0.23419 7.14770 15.09336 -0.088033 -0.039576 -0.006141 0.27474 2.47164 14.61511 -0.081748 -0.042916 -0.045477 3.83942 2.19741 15.09336 -0.088033 -0.039576 -0.006141 3.87998 7.42194 14.61511 -0.081748 -0.042916 -0.045477 0.92403 1.10674 19.78962 0.077318 -0.003446 -0.019511 0.91253 7.13111 22.29606 0.049935 0.129942 -0.120927 4.52926 6.05704 19.78962 0.077318 -0.003446 -0.019511 4.51776 2.18081 22.29606 0.049935 0.129942 -0.120927 1.90408 9.82790 20.34155 -0.038120 0.077984 -0.027597 1.96809 8.08022 21.64318 -0.106779 0.023725 -0.040660 5.50931 4.87760 20.34155 -0.038120 0.077984 -0.027597 5.57333 3.12992 21.64318 -0.106779 0.023725 -0.040660 0.78218 4.82865 20.35856 0.026659 -0.061058 0.088353 1.15761 2.84636 22.51280 -0.031759 0.029889 0.020104 4.38742 -0.12164 20.35856 0.026659 -0.061058 0.088353 4.76285 7.79666 22.51280 -0.031759 0.029889 0.020104 1.76465 5.98965 19.82438 -0.047447 -0.053508 0.129633 1.72119 1.87611 21.43142 0.016323 -0.047108 0.058527 5.36988 1.03935 19.82438 -0.047447 -0.053508 0.129633 5.32642 6.82640 21.43142 0.016323 -0.047108 0.058527 2.39099 5.15787 23.66208 0.060422 0.017443 0.000514 2.46738 3.02642 18.95907 0.144188 -0.035072 -0.001382 5.99622 0.20757 23.66208 0.060422 0.017443 0.000514 6.07261 7.97672 18.95907 0.144188 -0.035072 -0.001382 0.33105 0.00499 23.52041 -0.090898 -0.027491 0.033071 0.47305 7.78670 19.00656 -0.146209 0.013003 0.020431 3.93629 4.95528 23.52041 -0.090898 -0.027491 0.033071 4.07829 2.83640 19.00656 -0.146209 0.013003 0.020431 ----------------------------------------------------------------------------------- total drift: 0.034821 0.089229 -0.010498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9740128025 eV energy without entropy= -503.9526883880 energy(sigma->0) = -503.96335060 d Force = 0.2466485E-01[-0.740E-03, 0.501E-01] d Energy = 0.2493727E-01-0.272E-03 d Force =-0.2993371E+02[-0.297E+02,-0.301E+02] d Ewald =-0.2993323E+02-0.483E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1963838E-01 (-0.1797322E+01) number of electron 319.9999980 magnetization augmentation part 24.2914067 magnetization free energy = -0.498864463409E+03 energy without entropy= -0.498843209936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3215959E-01 (-0.3710408E-01) number of electron 319.9999980 magnetization augmentation part 24.3047903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 0.8890 free energy = -0.498896622996E+03 energy without entropy= -0.498875241904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2009586E-02 (-0.1258233E-02) number of electron 319.9999980 magnetization augmentation part 24.2913426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 0.9520 1.5227 free energy = -0.498894613410E+03 energy without entropy= -0.498873491488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3342731E-03 (-0.1244799E-02) number of electron 319.9999980 magnetization augmentation part 24.3072618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 1.8631 0.9637 0.3942 free energy = -0.498894947684E+03 energy without entropy= -0.498874248367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2238584E-02 (-0.5407528E-02) number of electron 319.9999980 magnetization augmentation part 24.2929076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9475 2.1161 0.9472 0.5781 0.1484 free energy = -0.498897186268E+03 energy without entropy= -0.498878069205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3269318E-02 (-0.1502179E-02) number of electron 319.9999980 magnetization augmentation part 24.2916413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 2.4610 0.9137 0.9137 0.4566 0.1415 free energy = -0.498893916950E+03 energy without entropy= -0.498872759639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9088084E-04 (-0.7899963E-04) number of electron 319.9999980 magnetization augmentation part 24.2942709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0083 2.5799 1.0073 1.0073 0.8649 0.4496 0.1410 free energy = -0.498893826069E+03 energy without entropy= -0.498872521236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9308373E-05 (-0.9120099E-05) number of electron 319.9999980 magnetization augmentation part 24.2942709 magnetization free energy = -0.498893816761E+03 energy without entropy= -0.498872483042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5479 2 -41.5479 3 -44.4721 4 -44.4721 5 -99.9027 6 -96.1089 7 -99.9027 8 -96.1097 9 -79.6757 10 -75.8410 11 -79.6757 12 -75.8405 13 -79.8143 14 -75.4433 15 -79.8143 16 -75.4439 17 -79.2002 18 -76.2953 19 -79.2002 20 -76.2951 21 -79.6509 22 -76.0840 23 -79.6509 24 -76.0845 25 -78.5263 26 -77.0717 27 -78.5263 28 -77.0718 29 -78.7374 30 -76.6229 31 -78.7374 32 -76.6229 33 -77.4257 34 -77.5464 35 -77.4259 36 -77.5461 37 -80.5000 38 -81.0888 39 -80.5000 40 -81.0888 41 -80.1368 42 -80.9032 43 -80.1368 44 -80.9032 45 -81.7178 46 -79.8767 47 -81.7178 48 -79.8767 49 -42.4496 50 -39.7740 51 -42.4496 52 -39.7741 53 -42.2800 54 -40.1483 55 -42.2800 56 -40.1484 57 -42.4676 58 -39.9819 59 -42.4676 60 -39.9818 61 -42.5098 62 -39.7988 63 -42.5098 64 -39.7987 65 -41.1378 66 -39.9404 67 -41.1378 68 -39.9402 69 -40.2866 70 -41.2575 71 -40.2866 72 -41.2574 73 -43.3539 74 -44.8488 75 -43.3539 76 -44.8488 77 -43.5915 78 -44.3670 79 -43.5915 80 -44.3670 81 -43.4175 82 -44.9463 83 -43.4175 84 -44.9463 85 -43.2278 86 -43.8620 87 -43.2278 88 -43.8620 89 -45.5330 90 -43.3222 91 -45.5330 92 -43.3222 93 -45.3716 94 -43.1053 95 -45.3716 96 -43.1053 E-fermi : -1.9481 XC(G=0): -4.3399 alpha+bet : -3.1374 Fermi energy: -1.9481121244 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2803 2.00000 2 -28.2634 2.00000 3 -26.3971 2.00000 4 -26.3847 2.00000 5 -25.7688 2.00000 6 -25.7422 2.00000 7 -25.6126 2.00000 8 -25.5618 2.00000 9 -25.1027 2.00000 10 -25.0095 2.00000 11 -24.8215 2.00000 12 -24.7904 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212.73865 212.73865 212.73865 Ewald 78010.05778 77950.92633-84508.43412 -143.01670 618.80171 29.71206 Hartree 82731.22528 82960.99394-76980.58338 -80.74281 306.90041 62.88827 E(xc) -1469.44824 -1471.06037 -1472.68657 -0.57084 1.61950 -0.26224 Local ************************157159.98388 214.73091 -848.52355 -109.51588 n-local -843.95476 -840.83404 -850.57530 -0.23355 2.83994 0.68689 augment 204.09970 214.17647 217.84228 0.46134 -5.16034 1.20472 Kinetic 6024.72845 6159.20849 6226.00799 8.34262 -75.30866 17.22659 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.60690 -6.71857 -5.83478 0.04901 0.14610 -0.01260 ------------------------------------------------------------------------------------- Total 1.74714 0.52115 -1.54134 -0.98002 1.31510 1.92781 in kB 1.50814 0.44986 -1.33049 -0.84595 1.13520 1.66409 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff 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0.145E+02 -.167E+02 0.377E+02 -.165E+02 0.127E+02 -.619E+01 0.194E+01 0.392E+01 -.129E-03 0.102E-03 0.149E-02 ----------------------------------------------------------------------------------------------- -.180E+02 0.740E+02 0.697E+02 -.121E-12 -.139E-12 -.865E-12 0.180E+02 -.738E+02 -.696E+02 0.905E-02 -.699E-01 -.359E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09795 -0.10630 15.13720 -0.046531 -0.012958 -0.083062 3.50728 4.84399 15.13720 -0.046531 -0.012958 -0.083062 6.78397 9.13651 21.17847 -0.080685 -0.031398 0.043595 3.17873 4.18621 21.17847 -0.080685 -0.031398 0.043595 3.15475 8.05437 18.80955 -0.073168 0.123849 -0.090384 3.87818 1.74326 12.53458 -0.056612 -0.052425 -0.358093 6.75998 3.10408 18.80955 -0.073168 0.123849 -0.090384 0.27295 6.69356 12.53458 -0.056612 -0.052425 -0.358093 0.80601 2.28793 18.75618 -0.132953 -0.003649 0.036812 6.44844 7.73071 12.37681 -0.177500 0.227898 0.008719 4.41124 7.23823 18.75618 -0.132953 -0.003649 0.036812 2.84321 2.78041 12.37681 -0.177500 0.227898 0.008719 3.08364 8.70539 20.20683 -0.011812 -0.183543 -0.096108 3.83352 0.72972 11.51185 0.020828 -0.262545 -0.183891 6.68888 3.75510 20.20683 -0.011812 -0.183543 -0.096108 0.22829 5.68002 11.51185 0.020828 -0.262545 -0.183891 3.16054 9.08105 17.78731 -0.001745 0.024384 0.083029 3.64998 1.07911 13.91869 -0.039843 -0.159465 0.375070 6.76577 4.13075 17.78731 -0.001745 0.024384 0.083029 0.04474 6.02940 13.91869 -0.039843 -0.159465 0.375070 1.98232 7.12430 18.69944 0.193040 0.171845 0.003102 5.23175 2.39808 12.61845 0.235634 0.081939 0.168258 5.58755 2.17401 18.69944 0.193040 0.171845 0.003102 1.62652 7.34837 12.61845 0.235634 0.081939 0.168258 1.36289 0.77208 16.36314 0.097561 0.046022 -0.004116 5.38547 8.99990 14.33045 -0.070328 -0.061157 0.087773 4.96813 5.72238 16.36314 0.097561 0.046022 -0.004116 1.78023 4.04961 14.33045 -0.070328 -0.061157 0.087773 2.27545 4.88706 16.95286 -0.006726 -0.042053 -0.059215 4.84164 4.80566 13.66203 0.090673 -0.006595 -0.014197 5.88068 -0.06323 16.95286 -0.006726 -0.042053 -0.059215 1.23640 9.75596 13.66203 0.090673 -0.006595 -0.014197 0.55942 7.85147 15.75299 0.258809 0.060444 0.010454 6.65922 1.94121 14.71531 -0.024348 0.026187 -0.037573 4.16465 2.90118 15.75299 0.258809 0.060444 0.010454 3.05398 6.89151 14.71531 -0.024348 0.026187 -0.037573 1.11735 0.51253 20.59731 0.031028 0.046128 0.009007 1.16686 8.07397 22.19899 0.121135 0.054534 -0.139436 4.72259 5.46282 20.59731 0.031028 0.046128 0.009007 4.77209 3.12367 22.19899 0.121135 0.054534 -0.139436 1.60990 5.34964 20.59032 -0.064246 -0.029159 0.111568 1.96776 2.66090 22.01395 -0.042878 0.033282 0.088933 5.21514 0.39935 20.59032 -0.064246 -0.029159 0.111568 5.57300 7.61120 22.01395 -0.042878 0.033282 0.088933 3.13921 5.25544 23.04422 0.040567 0.054342 0.026951 3.26737 3.09012 19.52979 0.021364 -0.052739 -0.034467 6.74445 0.30515 23.04422 0.040567 0.054342 0.026951 6.87260 8.04041 19.52979 0.021364 -0.052739 -0.034467 1.17583 1.37798 17.10458 -0.001099 -0.029031 0.013982 5.68855 8.47581 13.50608 0.080749 0.040348 -0.087495 4.78107 6.32827 17.10458 -0.001099 -0.029031 0.013982 2.08331 3.52552 13.50608 0.080749 0.040348 -0.087495 2.11396 0.21531 16.64790 -0.077220 0.011013 0.058467 4.72498 9.70618 14.04338 -0.023768 -0.029420 0.018764 5.71919 5.16560 16.64790 -0.077220 0.011013 0.058467 1.11974 4.75589 14.04338 -0.023768 -0.029420 0.018764 1.41063 4.52251 16.67769 0.066097 0.041494 -0.006422 5.70773 5.29068 13.70736 0.037498 0.064402 0.056233 5.01586 9.47281 16.67769 0.066097 0.041494 -0.006422 2.10249 0.34039 13.70736 0.037498 0.064402 0.056233 2.08211 5.78635 17.28547 -0.090549 0.026765 0.012574 4.99801 3.99941 13.09389 -0.064939 0.019351 -0.009479 5.68735 0.83606 17.28547 -0.090549 0.026765 0.012574 1.39278 8.94970 13.09389 -0.064939 0.019351 -0.009479 1.52983 7.80536 15.55715 -0.141044 -0.030539 0.066789 6.14755 2.05766 13.81955 -0.012753 0.023353 0.085731 5.13506 2.85506 15.55715 -0.141044 -0.030539 0.066789 2.54231 7.00795 13.81955 -0.012753 0.023353 0.085731 0.23864 7.14905 15.09046 -0.159112 -0.086137 -0.029421 0.26925 2.47300 14.61187 -0.021918 -0.004557 -0.039779 3.84388 2.19876 15.09046 -0.159112 -0.086137 -0.029421 3.87449 7.42330 14.61187 -0.021918 -0.004557 -0.039779 0.92988 1.10511 19.79130 0.049695 0.017408 -0.031399 0.91797 7.13313 22.28446 0.061635 -0.006603 -0.140133 4.53512 6.05541 19.79130 0.049695 0.017408 -0.031399 4.52320 2.18284 22.28446 0.061635 -0.006603 -0.140133 1.90501 9.82928 20.35030 -0.034905 0.074614 -0.037164 1.96796 8.08496 21.61332 -0.015265 -0.033962 -0.096550 5.51024 4.87899 20.35030 -0.034905 0.074614 -0.037164 5.57319 3.13467 21.61332 -0.015265 -0.033962 -0.096550 0.78541 4.83121 20.36054 0.082182 -0.039633 0.109361 1.15706 2.85001 22.51804 -0.008041 0.020965 0.000721 4.39064 -0.11909 20.36054 0.082182 -0.039633 0.109361 4.76230 7.80030 22.51804 -0.008041 0.020965 0.000721 1.76803 5.99052 19.82914 -0.025855 -0.006820 0.062072 1.71902 1.87653 21.43664 0.017604 -0.023442 0.067546 5.37327 1.04022 19.82914 -0.025855 -0.006820 0.062072 5.32426 6.82683 21.43664 0.017604 -0.023442 0.067546 2.39064 5.16535 23.66435 0.054776 0.009773 0.026451 2.46931 3.02956 18.95672 0.038111 -0.049480 -0.091060 5.99588 0.21505 23.66435 0.054776 0.009773 0.026451 6.07455 7.97986 18.95672 0.038111 -0.049480 -0.091060 0.32950 -0.00184 23.52296 -0.027847 -0.047486 0.091612 0.47102 7.78638 19.01063 -0.065295 -0.015542 -0.054133 3.93473 4.94846 23.52296 -0.027847 -0.047486 0.091612 4.07625 2.83608 19.01063 -0.065295 -0.015542 -0.054133 ----------------------------------------------------------------------------------- total drift: 0.013111 0.108452 0.033427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0275282570 eV energy without entropy= -504.0061945387 energy(sigma->0) = -504.01686140 d Force = 0.5368221E-01[ 0.400E-01, 0.673E-01] d Energy = 0.5351545E-01 0.167E-03 d Force =-0.1217291E+02[-0.120E+02,-0.123E+02] d Ewald =-0.1217298E+02 0.755E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053515 1 .order -0.053682 -0.067320 -0.040044 (g-gl).g = 0.170E+00 g.g = 0.209E+00 gl.gl = 0.172E+00 g(Force) = 0.209E+00 g(Stress)= 0.000E+00 ortho =-0.158E-02 gamma = 0.99130 trial = 0.32496 opt step = 0.85284 (harmonic = 0.80202) maximal distance =0.03119484 next E = -504.059339 (d E = -0.08533) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5505186E-01 (-0.4740040E+01) number of electron 319.9999964 magnetization augmentation part 24.2905315 magnetization free energy = -0.498838774210E+03 energy without entropy= -0.498817535358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8526625E-01 (-0.9801751E-01) number of electron 319.9999964 magnetization augmentation part 24.3181939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8728 0.8728 free energy = -0.498924040458E+03 energy without entropy= -0.498903168697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4532294E-02 (-0.2728239E-02) number of electron 319.9999964 magnetization augmentation part 24.2895602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 0.9328 1.1560 free energy = -0.498919508164E+03 energy without entropy= -0.498898922782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1489280E-01 (-0.1577789E-01) number of electron 319.9999964 magnetization augmentation part 24.2949995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 1.6468 0.9122 0.2988 free energy = -0.498934400968E+03 energy without entropy= -0.498916660333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1618011E-01 (-0.2317109E-02) number of electron 319.9999964 magnetization augmentation part 24.3198110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9364 2.0840 0.9465 0.3575 0.3575 free energy = -0.498918220854E+03 energy without entropy= -0.498898864560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9191805E-03 (-0.8736528E-03) number of electron 319.9999964 magnetization augmentation part 24.2886641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9998 2.4125 0.9383 0.9383 0.4355 0.2746 free energy = -0.498917301674E+03 energy without entropy= -0.498896931824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1877742E-02 (-0.4505233E-02) number of electron 319.9999964 magnetization augmentation part 24.2904570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 2.5009 0.9542 0.9542 0.4081 0.4081 0.2323 free energy = -0.498919179415E+03 energy without entropy= -0.498899898831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2849670E-02 (-0.4765646E-03) number of electron 319.9999964 magnetization augmentation part 24.2921373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8958 2.5497 0.9202 0.9202 0.6607 0.4887 0.4887 0.2427 free energy = -0.498916329745E+03 energy without entropy= -0.498895305049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2505263E-03 (-0.7401136E-04) number of electron 319.9999964 magnetization augmentation part 24.2922581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 2.8411 1.6864 1.0384 0.9625 0.9625 0.4616 0.4616 0.2383 free energy = -0.498916580271E+03 energy without entropy= -0.498895780473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3719338E-03 (-0.1166259E-03) number of electron 319.9999964 magnetization augmentation part 24.2977489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 2.6739 1.9433 1.0270 0.9178 0.9178 0.7383 0.4572 0.4572 0.2386 free energy = -0.498916208338E+03 energy without entropy= -0.498894993233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1898747E-03 (-0.1406915E-03) number of electron 319.9999964 magnetization augmentation part 24.2975857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 2.6147 1.6723 1.1002 0.8830 0.8830 0.8025 0.8025 0.4556 0.4556 0.2386 free energy = -0.498916018463E+03 energy without entropy= -0.498894650617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3319269E-04 (-0.3365196E-05) number of electron 319.9999964 magnetization augmentation part 24.2958234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 2.5821 1.8277 0.9751 0.9751 1.0697 0.8765 0.8765 0.8025 0.4572 0.4572 0.2386 free energy = -0.498915985270E+03 energy without entropy= -0.498894637689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6987284E-06 (-0.2900458E-05) number of electron 319.9999964 magnetization augmentation part 24.2958234 magnetization free energy = -0.498915985969E+03 energy without entropy= -0.498894636746E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4928 2 -41.4928 3 -44.4800 4 -44.4800 5 -99.8707 6 -96.1139 7 -99.8707 8 -96.1143 9 -79.6416 10 -75.8431 11 -79.6416 12 -75.8429 13 -79.8238 14 -75.4551 15 -79.8237 16 -75.4551 17 -79.1525 18 -76.2471 19 -79.1525 20 -76.2470 21 -79.6134 22 -76.1024 23 -79.6134 24 -76.1025 25 -78.4771 26 -77.0143 27 -78.4772 28 -77.0142 29 -78.6894 30 -76.6131 31 -78.6894 32 -76.6132 33 -77.3637 34 -77.5338 35 -77.3636 36 -77.5339 37 -80.5261 38 -81.0657 39 -80.5261 40 -81.0657 41 -80.1823 42 -80.9178 43 -80.1823 44 -80.9178 45 -81.7331 46 -79.8792 47 -81.7331 48 -79.8793 49 -42.3254 50 -39.7388 51 -42.3255 52 -39.7392 53 -42.2314 54 -40.0455 55 -42.2315 56 -40.0455 57 -42.4430 58 -39.9487 59 -42.4430 60 -39.9486 61 -42.4677 62 -39.8001 63 -42.4677 64 -39.7998 65 -40.9755 66 -39.9242 67 -40.9753 68 -39.9240 69 -40.2404 70 -41.2683 71 -40.2403 72 -41.2684 73 -43.3699 74 -44.9078 75 -43.3699 76 -44.9078 77 -43.6424 78 -44.3485 79 -43.6424 80 -44.3485 81 -43.4446 82 -44.9455 83 -43.4446 84 -44.9455 85 -43.2955 86 -43.8612 87 -43.2955 88 -43.8612 89 -45.5578 90 -43.3793 91 -45.5578 92 -43.3794 93 -45.4252 94 -43.1492 95 -45.4252 96 -43.1492 E-fermi : -1.9545 XC(G=0): -4.3409 alpha+bet : -3.1374 Fermi energy: -1.9544867076 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2913 2.00000 2 -28.2745 2.00000 3 -26.4228 2.00000 4 -26.4112 2.00000 5 -25.7825 2.00000 6 -25.7535 2.00000 7 -25.6213 2.00000 8 -25.5674 2.00000 9 -25.1229 2.00000 10 -25.0310 2.00000 11 -24.8532 2.00000 12 -24.8251 2.00000 13 -24.5949 2.00000 14 -24.5773 2.00000 15 -24.5599 2.00000 16 -24.5422 2.00000 17 -24.1313 2.00000 18 -24.1080 2.00000 19 -24.0920 2.00000 20 -24.0835 2.00000 21 -23.9782 2.00000 22 -23.8921 2.00000 23 -23.4326 2.00000 24 -23.4075 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0.696E+02 -.817E-12 -.355E-12 0.313E-11 0.156E+02 -.734E+02 -.703E+02 -.235E-02 0.107E-01 0.676E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09214 -0.10409 15.13134 -0.096157 -0.030393 -0.056474 3.51310 4.84621 15.13134 -0.096157 -0.030393 -0.056474 6.78387 9.13243 21.18521 -0.051667 -0.035054 -0.019495 3.17864 4.18214 21.18521 -0.051667 -0.035054 -0.019495 3.15460 8.05585 18.81884 -0.060636 0.184425 -0.289987 3.88017 1.73825 12.53174 -0.193146 -0.229494 -0.228309 6.75983 3.10556 18.81884 -0.060636 0.184425 -0.289987 0.27493 6.68854 12.53174 -0.193146 -0.229494 -0.228309 0.80079 2.28732 18.75830 0.001105 -0.024954 0.012020 6.44357 7.72402 12.38009 -0.038533 0.099290 -0.027201 4.40603 7.23762 18.75830 0.001105 -0.024954 0.012020 2.83834 2.77372 12.38009 -0.038533 0.099290 -0.027201 3.08220 8.68947 20.21892 0.024015 -0.025312 0.064966 3.83210 0.71462 11.51270 0.032877 -0.042556 -0.004345 6.68744 3.73918 20.21892 0.024015 -0.025312 0.064966 0.22686 5.66491 11.51270 0.032877 -0.042556 -0.004345 3.15921 9.09502 17.80662 0.027061 -0.032575 0.158611 3.65443 1.07435 13.92753 -0.000671 -0.060592 0.085935 6.76445 4.14472 17.80662 0.027061 -0.032575 0.158611 0.04920 6.02465 13.92753 -0.000671 -0.060592 0.085935 1.98552 7.13064 18.70011 0.010224 0.043045 -0.001112 5.23378 2.39400 12.61341 0.166575 0.054753 0.126721 5.59076 2.18035 18.70011 0.010224 0.043045 -0.001112 1.62855 7.34430 12.61341 0.166575 0.054753 0.126721 1.36558 0.77038 16.35913 0.015041 0.248377 0.236042 5.38808 9.00125 14.33490 -0.146429 -0.037409 -0.021613 4.97082 5.72067 16.35913 0.015041 0.248377 0.236042 1.78285 4.05095 14.33490 -0.146429 -0.037409 -0.021613 2.27318 4.89005 16.93869 0.070610 0.003256 0.031848 4.84634 4.80065 13.66118 0.121747 0.028862 -0.056588 5.87841 -0.06024 16.93869 0.070610 0.003256 0.031848 1.24110 9.75094 13.66118 0.121747 0.028862 -0.056588 0.54812 7.85270 15.75513 0.766993 0.064657 -0.043201 6.65388 1.94357 14.71684 -0.120112 -0.004692 -0.058996 4.15335 2.90241 15.75513 0.766993 0.064657 -0.043201 3.04865 6.89386 14.71684 -0.120112 -0.004692 -0.058996 1.11776 0.51405 20.60388 0.068295 0.035054 0.008169 1.17813 8.06938 22.16136 -0.072195 0.334443 0.053732 4.72300 5.46434 20.60388 0.068295 0.035054 0.008169 4.78336 3.11908 22.16136 -0.072195 0.334443 0.053732 1.62085 5.34904 20.59242 -0.252044 -0.155589 0.163193 1.96496 2.66646 22.01762 -0.084451 -0.003813 0.112331 5.22609 0.39874 20.59242 -0.252044 -0.155589 0.163193 5.57020 7.61676 22.01762 -0.084451 -0.003813 0.112331 3.14326 5.26048 23.05382 -0.017674 0.065438 -0.121096 3.26320 3.08694 19.52735 0.072500 0.040362 0.251217 6.74850 0.31019 23.05382 -0.017674 0.065438 -0.121096 6.86843 8.03724 19.52735 0.072500 0.040362 0.251217 1.16693 1.38039 17.10299 0.064393 -0.212583 -0.217260 5.68697 8.47140 13.51220 0.068912 0.068005 -0.039990 4.77216 6.33069 17.10299 0.064393 -0.212583 -0.217260 2.08174 3.52111 13.51220 0.068912 0.068005 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-0.152079 -0.057906 3.86557 7.42550 14.60660 0.073103 0.057686 -0.029361 0.93939 1.10246 19.79403 0.005713 0.050997 -0.048866 0.92680 7.13641 22.26563 0.081200 -0.220504 -0.166440 4.54462 6.05276 19.79403 0.005713 0.050997 -0.048866 4.53204 2.18612 22.26563 0.081200 -0.220504 -0.166440 1.90653 9.83154 20.36451 -0.029757 0.073945 -0.051779 1.96774 8.09266 21.56483 0.129044 -0.128796 -0.179686 5.51176 4.88125 20.36451 -0.029757 0.073945 -0.051779 5.57298 3.14237 21.56483 0.129044 -0.128796 -0.179686 0.79064 4.83535 20.36375 0.174087 -0.004386 0.144024 1.15617 2.85592 22.52654 0.031980 0.006654 -0.031854 4.39588 -0.11494 20.36375 0.174087 -0.004386 0.144024 4.76141 7.80622 22.52654 0.031980 0.006654 -0.031854 1.77352 5.99194 19.83686 0.009435 0.072009 -0.048133 1.71550 1.87722 21.44512 0.019675 0.015654 0.082583 5.37876 1.04164 19.83686 0.009435 0.072009 -0.048133 5.32074 6.82752 21.44512 0.019675 0.015654 0.082583 2.39008 5.17750 23.66802 0.049355 -0.001967 0.066261 2.47247 3.03467 18.95291 -0.136151 -0.068993 -0.241130 5.99531 0.22721 23.66802 0.049355 -0.001967 0.066261 6.07770 7.98496 18.95291 -0.136151 -0.068993 -0.241130 0.32697 -0.01292 23.52711 0.063911 -0.080688 0.182424 0.46770 7.78586 19.01723 0.068824 -0.061686 -0.174059 3.93220 4.93737 23.52711 0.063911 -0.080688 0.182424 4.07294 2.83556 19.01723 0.068824 -0.061686 -0.174059 ----------------------------------------------------------------------------------- total drift: -0.007059 0.082360 -0.000216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0565858934 eV energy without entropy= -504.0352366700 energy(sigma->0) = -504.04591128 d Force = 0.2909244E-01[-0.687E-02, 0.651E-01] d Energy = 0.2905764E-01 0.348E-04 d Force =-0.1914671E+02[-0.188E+02,-0.195E+02] d Ewald =-0.1914699E+02 0.281E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6254172E-02 (-0.1937999E+01) number of electron 319.9999955 magnetization augmentation part 24.2896923 magnetization free energy = -0.498922239442E+03 energy without entropy= -0.498900889606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3663159E-01 (-0.4119357E-01) number of electron 319.9999955 magnetization augmentation part 24.3142591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9228 0.9228 free energy = -0.498958871034E+03 energy without entropy= -0.498938509272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8406990E-03 (-0.1681024E-02) number of electron 319.9999955 magnetization augmentation part 24.2832631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 1.2031 0.7670 free energy = -0.498958030335E+03 energy without entropy= -0.498937275924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5156508E-02 (-0.7506221E-02) number of electron 319.9999955 magnetization augmentation part 24.2924503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8353 1.4196 0.8327 0.2535 free energy = -0.498963186844E+03 energy without entropy= -0.498944994778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.6857789E-02 (-0.6286255E-02) number of electron 319.9999955 magnetization augmentation part 24.3089316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 2.0682 0.9732 0.4703 0.2025 free energy = -0.498956329054E+03 energy without entropy= -0.498936462331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1442071E-02 (-0.1689000E-02) number of electron 319.9999955 magnetization augmentation part 24.2911879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 2.5065 1.0269 1.0269 0.4968 0.1914 free energy = -0.498954886983E+03 energy without entropy= -0.498933721384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6631082E-05 (-0.7709147E-03) number of electron 319.9999955 magnetization augmentation part 24.2931855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 2.6301 1.0766 1.0766 0.5644 0.5644 0.1893 free energy = -0.498954893614E+03 energy without entropy= -0.498933704454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1616873E-03 (-0.2450205E-03) number of electron 319.9999955 magnetization augmentation part 24.2980043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 2.5181 1.1442 1.1442 0.7746 0.5310 0.5310 0.1892 free energy = -0.498954731927E+03 energy without entropy= -0.498933483927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8662328E-04 (-0.2701840E-04) number of electron 319.9999955 magnetization augmentation part 24.2926651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 2.7992 1.8655 1.0424 0.8844 0.8844 0.1892 0.4687 0.4687 free energy = -0.498954645303E+03 energy without entropy= -0.498933264840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5125799E-05 (-0.3547595E-05) number of electron 319.9999955 magnetization augmentation part 24.2926651 magnetization free energy = -0.498954640178E+03 energy without entropy= -0.498933260056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4673 2 -41.4673 3 -44.4699 4 -44.4699 5 -99.8510 6 -96.1109 7 -99.8510 8 -96.1101 9 -79.5991 10 -75.8371 11 -79.5991 12 -75.8385 13 -79.7914 14 -75.4924 15 -79.7914 16 -75.4906 17 -79.1823 18 -76.2079 19 -79.1823 20 -76.2075 21 -79.5966 22 -76.0631 23 -79.5966 24 -76.0616 25 -78.4578 26 -76.9828 27 -78.4578 28 -76.9828 29 -78.6694 30 -76.5930 31 -78.6693 32 -76.5929 33 -77.3267 34 -77.4932 35 -77.3268 36 -77.4932 37 -80.5223 38 -81.0268 39 -80.5223 40 -81.0268 41 -80.2080 42 -80.9188 43 -80.2080 44 -80.9188 45 -81.7394 46 -79.8623 47 -81.7394 48 -79.8624 49 -42.3567 50 -39.7136 51 -42.3567 52 -39.7141 53 -42.2096 54 -40.0070 55 -42.2096 56 -40.0069 57 -42.4244 58 -39.9281 59 -42.4244 60 -39.9281 61 -42.4400 62 -39.7905 63 -42.4400 64 -39.7901 65 -41.0633 66 -39.9006 67 -41.0633 68 -39.9004 69 -40.1433 70 -41.2199 71 -40.1434 72 -41.2199 73 -43.3508 74 -44.8449 75 -43.3508 76 -44.8449 77 -43.6638 78 -44.2609 79 -43.6638 80 -44.2609 81 -43.5143 82 -44.9689 83 -43.5143 84 -44.9690 85 -43.2883 86 -43.8525 87 -43.2883 88 -43.8525 89 -45.5613 90 -43.3246 91 -45.5613 92 -43.3246 93 -45.4100 94 -43.1297 95 -45.4100 96 -43.1296 E-fermi : -1.9626 XC(G=0): -4.3507 alpha+bet : -3.1374 Fermi energy: -1.9625802832 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3055 2.00000 2 -28.2893 2.00000 3 -26.4165 2.00000 4 -26.4056 2.00000 5 -25.7477 2.00000 6 -25.6997 2.00000 7 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78028.81922 77974.58321-84531.23439 -148.66789 606.98862 14.62978 Hartree 82765.48920 82991.34124-77015.72360 -79.16294 299.20936 51.96079 E(xc) -1469.47540 -1471.00338 -1472.53279 -0.58732 1.59914 -0.29528 Local ************************157221.08682 216.13688 -831.19972 -83.78410 n-local -844.07559 -840.35218 -851.28380 -0.41199 2.93389 0.84961 augment 204.31255 214.11161 217.61002 0.67827 -4.98337 1.22114 Kinetic 6027.89816 6157.32105 6223.02491 11.48556 -73.61676 17.41780 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63819 -6.70696 -5.77542 0.06022 0.10323 -0.02397 ------------------------------------------------------------------------------------- Total 2.16876 -0.53322 -2.08959 -0.46922 1.03439 1.97577 in kB 1.87208 -0.46027 -1.80374 -0.40503 0.89289 1.70549 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and 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-.226E+03 0.740E+02 -.237E+02 0.230E+03 -.682E+01 0.279E+01 -.381E+01 0.766E-03 -.277E-03 0.133E-02 -.322E+02 0.148E+02 -.167E+02 0.386E+02 -.168E+02 0.126E+02 -.633E+01 0.196E+01 0.393E+01 -.229E-04 0.587E-05 -.231E-02 ----------------------------------------------------------------------------------------------- -.139E+02 0.735E+02 0.698E+02 0.227E-12 -.409E-12 0.138E-11 0.139E+02 -.735E+02 -.691E+02 0.110E-02 -.121E-01 -.823E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08979 -0.10311 15.12684 -0.095791 -0.023720 -0.046850 3.51544 4.84718 15.12684 -0.095791 -0.023720 -0.046850 6.78309 9.12936 21.18922 -0.022791 -0.024545 -0.042142 3.17786 4.17907 21.18922 -0.022791 -0.024545 -0.042142 3.15366 8.05935 18.82070 0.044592 -0.041911 -0.010708 3.87874 1.73189 12.52678 -0.067733 -0.039230 0.086011 6.75890 3.10906 18.82070 0.044592 -0.041911 -0.010708 0.27351 6.68218 12.52678 -0.067733 -0.039230 0.086011 0.79751 2.28659 18.75980 0.027336 0.018618 -0.034882 6.43995 7.72116 12.38180 0.080690 -0.043168 -0.060099 4.40274 7.23689 18.75980 0.027336 0.018618 -0.034882 2.83472 2.77087 12.38180 0.080690 -0.043168 -0.060099 3.08163 8.67905 20.22748 0.030779 0.052255 0.062552 3.83165 0.70446 11.51318 0.015275 -0.030840 -0.022084 6.68686 3.72875 20.22748 0.030779 0.052255 0.062552 0.22642 5.65475 11.51318 0.015275 -0.030840 -0.022084 3.15875 9.10341 17.82105 0.034335 0.139573 -0.018404 3.65724 1.07050 13.93432 0.005626 0.014386 -0.117498 6.76399 4.15312 17.82105 0.034335 0.139573 -0.018404 0.05201 6.02080 13.93432 0.005626 0.014386 -0.117498 1.98770 7.13525 18.70052 -0.134481 -0.047789 -0.031674 5.23738 2.39218 12.61197 -0.083257 -0.057927 0.043048 5.59293 2.18495 18.70052 -0.134481 -0.047789 -0.031674 1.63214 7.34248 12.61197 -0.083257 -0.057927 0.043048 1.36750 0.77274 16.35986 0.056089 0.089588 0.072381 5.38771 9.00158 14.33741 -0.115049 -0.089996 -0.060842 4.97273 5.72304 16.35986 0.056089 0.089588 0.072381 1.78247 4.05128 14.33741 -0.115049 -0.089996 -0.060842 2.27272 4.89199 16.93015 0.045556 0.037501 0.084817 4.85100 4.79788 13.65985 0.063435 0.070312 -0.036906 5.87795 -0.05830 16.93015 0.045556 0.037501 0.084817 1.24577 9.74817 13.65985 0.063435 0.070312 -0.036906 0.55162 7.85438 15.75589 0.275158 -0.019020 -0.057184 6.64884 1.94499 14.71699 0.003294 0.006040 0.001855 4.15685 2.90409 15.75589 0.275158 -0.019020 -0.057184 3.04360 6.89529 14.71699 0.003294 0.006040 0.001855 1.11897 0.51549 20.60815 0.041231 0.073612 -0.004612 1.18426 8.07112 22.13828 -0.130876 0.166793 0.106579 4.72421 5.46579 20.60815 0.041231 0.073612 -0.004612 4.78949 3.12082 22.13828 -0.130876 0.166793 0.106579 1.62429 5.34650 20.59602 -0.138156 0.009279 0.105455 1.96202 2.66993 22.02150 -0.011023 -0.037613 0.078544 5.22952 0.39620 20.59602 -0.138156 0.009279 0.105455 5.56725 7.62023 22.02150 -0.011023 -0.037613 0.078544 3.14558 5.26458 23.05822 0.044303 0.013412 -0.067367 3.26157 3.08549 19.52929 -0.018011 0.021587 0.140280 6.75081 0.31428 23.05822 0.044303 0.013412 -0.067367 6.86680 8.03578 19.52929 -0.018011 0.021587 0.140280 1.16219 1.37897 17.09897 0.029931 -0.081839 -0.058152 5.68693 8.46955 13.51552 0.053238 0.080655 -0.012025 4.76742 6.32926 17.09897 0.029931 -0.081839 -0.058152 2.08169 3.51926 13.51552 0.053238 0.080655 -0.012025 2.10327 0.20776 16.66886 -0.076140 0.028423 0.040713 4.71772 9.70247 14.04524 0.049510 -0.045463 0.075043 5.70850 5.15805 16.66886 -0.076140 0.028423 0.040713 1.11248 4.75217 14.04524 0.049510 -0.045463 0.075043 1.41248 4.52353 16.65422 -0.007095 0.003720 -0.059583 5.71243 5.29237 13.70883 0.056046 0.009411 0.046419 5.01772 9.47382 16.65422 -0.007095 0.003720 -0.059583 2.10720 0.34208 13.70883 0.056046 0.009411 0.046419 2.07079 5.78131 17.28471 -0.066052 0.013075 -0.017723 4.99567 4.00841 13.06755 -0.019343 0.018038 0.038420 5.67602 0.83102 17.28471 -0.066052 0.013075 -0.017723 1.39044 8.95871 13.06755 -0.019343 0.018038 0.038420 1.52382 7.79590 15.57624 -0.100611 0.029515 0.079879 6.12986 2.06687 13.82773 -0.023922 -0.011116 0.037750 5.12906 2.84561 15.57624 -0.100611 0.029515 0.079879 2.52463 7.01716 13.82773 -0.023922 -0.011116 0.037750 0.24674 7.15053 15.08196 -0.222553 -0.067239 0.030941 0.25570 2.47741 14.60285 0.028362 0.027967 -0.014977 3.85197 2.20023 15.08196 -0.222553 -0.067239 0.030941 3.86093 7.42770 14.60285 0.028362 0.027967 -0.014977 0.94549 1.10149 19.79507 -0.020445 0.064716 -0.033707 0.93353 7.13543 22.25140 0.145569 -0.053473 -0.199447 4.55072 6.05179 19.79507 -0.020445 0.064716 -0.033707 4.53876 2.18514 22.25140 0.145569 -0.053473 -0.199447 1.90707 9.83400 20.37279 0.008813 0.045602 -0.060574 1.96940 8.09575 21.53163 0.107406 -0.144200 -0.151142 5.51231 4.88370 20.37279 0.008813 0.045602 -0.060574 5.57463 3.14546 21.53163 0.107406 -0.144200 -0.151142 0.79638 4.83792 20.36779 0.046796 -0.088034 0.113399 1.15605 2.85976 22.53149 -0.034908 0.017414 0.000717 4.40161 -0.11238 20.36779 0.046796 -0.088034 0.113399 4.76128 7.81005 22.53149 -0.034908 0.017414 0.000717 1.77713 5.99384 19.84108 0.000869 0.019989 0.006413 1.71355 1.87787 21.45163 0.014086 0.030228 0.084070 5.38237 1.04354 19.84108 0.000869 0.019989 0.006413 5.31879 6.82817 21.45163 0.014086 0.030228 0.084070 2.39041 5.18517 23.67127 0.068343 -0.000218 0.051021 2.47257 3.03694 18.94715 -0.047043 -0.060899 -0.147770 5.99564 0.23487 23.67127 0.068343 -0.000218 0.051021 6.07780 7.98724 18.94715 -0.047043 -0.060899 -0.147770 0.32625 -0.02106 23.53227 -0.009126 -0.042311 0.135265 0.46656 7.78467 19.01899 0.067736 -0.051159 -0.155219 3.93149 4.92923 23.53227 -0.009126 -0.042311 0.135265 4.07180 2.83438 19.01899 0.067736 -0.051159 -0.155219 ----------------------------------------------------------------------------------- total drift: -0.021074 0.016369 -0.036375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0996062002 eV energy without entropy= -504.0782260782 energy(sigma->0) = -504.08891614 d Force = 0.4278101E-01[ 0.206E-01, 0.649E-01] d Energy = 0.4302031E-01-0.239E-03 d Force =-0.4712145E+00[-0.371E+00,-0.572E+00] d Ewald =-0.4711107E+00-0.104E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.043020 1 .order -0.042781 -0.064936 -0.020626 (g-gl).g = 0.242E+00 g.g = 0.241E+00 gl.gl = 0.209E+00 g(Force) = 0.241E+00 g(Stress)= 0.000E+00 ortho =-0.130E-01 gamma = 1.16121 trial = 0.28783 opt step = 0.41582 (harmonic = 0.42181) maximal distance =0.02084321 next E = -504.104213 (d E = -0.04763) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3660877E-02 (-0.3826496E+00) number of electron 319.9999949 magnetization augmentation part 24.2906148 magnetization free energy = -0.498950984426E+03 energy without entropy= -0.498929592636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7435387E-02 (-0.8263661E-02) number of electron 319.9999949 magnetization augmentation part 24.3035455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 0.8617 free energy = -0.498958419814E+03 energy without entropy= -0.498937615358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2268687E-02 (-0.2446396E-02) number of electron 319.9999949 magnetization augmentation part 24.2838829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 1.0009 0.2663 free energy = -0.498960688500E+03 energy without entropy= -0.498941184538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2504329E-03 (-0.7366183E-02) number of electron 319.9999949 magnetization augmentation part 24.2863034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6824 1.2617 0.6461 0.1396 free energy = -0.498960438068E+03 energy without entropy= -0.498941002038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2595356E-02 (-0.1403684E-02) number of electron 319.9999949 magnetization augmentation part 24.3041335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8458 1.9377 0.9784 0.3294 0.1377 free energy = -0.498957842712E+03 energy without entropy= -0.498937238973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4425272E-03 (-0.9077527E-04) number of electron 319.9999949 magnetization augmentation part 24.2904587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 2.3879 0.9553 0.9553 0.3142 0.1376 free energy = -0.498957400184E+03 energy without entropy= -0.498936017114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3688243E-04 (-0.1791570E-04) number of electron 319.9999949 magnetization augmentation part 24.2939412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9628 2.5802 1.0078 1.0078 0.7341 0.3093 0.1376 free energy = -0.498957363302E+03 energy without entropy= -0.498936012799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2834749E-06 (-0.2003121E-05) number of electron 319.9999949 magnetization augmentation part 24.2939412 magnetization free energy = -0.498957363019E+03 energy without entropy= -0.498936008601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4561 2 -41.4561 3 -44.4636 4 -44.4636 5 -99.8409 6 -96.1133 7 -99.8409 8 -96.1126 9 -79.5788 10 -75.8380 11 -79.5789 12 -75.8380 13 -79.7760 14 -75.5109 15 -79.7760 16 -75.5110 17 -79.1952 18 -76.1922 19 -79.1952 20 -76.1920 21 -79.5880 22 -76.0473 23 -79.5880 24 -76.0473 25 -78.4493 26 -76.9693 27 -78.4493 28 -76.9692 29 -78.6598 30 -76.5841 31 -78.6598 32 -76.5841 33 -77.3100 34 -77.4752 35 -77.3101 36 -77.4752 37 -80.5191 38 -81.0052 39 -80.5191 40 -81.0052 41 -80.2181 42 -80.9173 43 -80.2181 44 -80.9173 45 -81.7401 46 -79.8536 47 -81.7401 48 -79.8536 49 -42.3703 50 -39.7033 51 -42.3703 52 -39.7032 53 -42.1996 54 -39.9894 55 -42.1996 56 -39.9893 57 -42.4154 58 -39.9186 59 -42.4154 60 -39.9187 61 -42.4273 62 -39.7855 63 -42.4273 64 -39.7856 65 -41.1041 66 -39.8895 67 -41.1041 68 -39.8895 69 -40.1010 70 -41.1990 71 -40.1011 72 -41.1990 73 -43.3413 74 -44.8152 75 -43.3414 76 -44.8152 77 -43.6723 78 -44.2167 79 -43.6723 80 -44.2167 81 -43.5446 82 -44.9767 83 -43.5446 84 -44.9768 85 -43.2845 86 -43.8475 87 -43.2845 88 -43.8475 89 -45.5609 90 -43.2995 91 -45.5609 92 -43.2995 93 -45.4008 94 -43.1203 95 -45.4008 96 -43.1203 E-fermi : -1.9673 XC(G=0): -4.3504 alpha+bet : -3.1374 Fermi energy: -1.9673381116 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3109 2.00000 2 -28.2949 2.00000 3 -26.4116 2.00000 4 -26.4009 2.00000 5 -25.7324 2.00000 6 -25.6729 2.00000 7 -25.6244 2.00000 8 -25.5390 2.00000 9 -25.1153 2.00000 10 -25.0302 2.00000 11 -24.8764 2.00000 12 -24.8570 2.00000 13 -24.5296 2.00000 14 -24.5099 2.00000 15 -24.4936 2.00000 16 -24.4755 2.00000 17 -24.1634 2.00000 18 -24.1374 2.00000 19 -24.0875 2.00000 20 -24.0579 2.00000 21 -23.9694 2.00000 22 -23.8633 2.00000 23 -23.4026 2.00000 24 -23.3801 2.00000 25 -23.1743 2.00000 26 -23.1634 2.00000 27 -22.1585 2.00000 28 -22.1375 2.00000 29 -21.8639 2.00000 30 -21.8546 2.00000 31 -21.5450 2.00000 32 -21.4519 2.00000 33 -21.2692 2.00000 34 -21.1888 2.00000 35 -20.4269 2.00000 36 -20.4212 2.00000 37 -20.3564 2.00000 38 -20.3178 2.00000 39 -20.1723 2.00000 40 -20.0654 2.00000 41 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-8.3324 2.00000 93 -8.2227 2.00000 94 -8.2002 2.00000 95 -8.1705 2.00000 96 -8.1524 2.00000 97 -8.1188 2.00000 98 -7.9951 2.00000 99 -7.9108 2.00000 100 -7.8918 2.00000 101 -7.8335 2.00000 102 -7.8233 2.00000 103 -7.7896 2.00000 104 -7.6981 2.00000 105 -7.6879 2.00000 106 -7.6431 2.00000 107 -7.6390 2.00000 108 -7.6186 2.00000 109 -7.5688 2.00000 110 -7.5067 2.00000 111 -7.4200 2.00000 112 -7.3608 2.00000 113 -7.3325 2.00000 114 -7.2928 2.00000 115 -7.0822 2.00000 116 -6.9410 2.00000 117 -6.8459 2.00000 118 -6.8165 2.00000 119 -6.7246 2.00000 120 -6.7242 2.00000 121 -6.7001 2.00000 122 -6.6249 2.00000 123 -6.5688 2.00000 124 -6.4655 2.00000 125 -6.3133 2.00000 126 -6.0779 2.00000 127 -6.0295 2.00000 128 -5.9603 2.00000 129 -5.9006 2.00000 130 -5.8849 2.00000 131 -5.8384 2.00000 132 -5.7973 2.00000 133 -5.4957 2.00000 134 -5.4219 2.00000 135 -5.2718 2.00000 136 -5.2628 2.00000 137 -4.9203 2.00000 138 -4.8965 2.00000 139 -4.8191 2.00000 140 -4.6378 2.00000 141 -4.5764 2.00000 142 -4.4053 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0.00000 0.00000 0.00000 vdW -6.64123 -6.70276 -5.76426 0.06157 0.09541 -0.02747 ------------------------------------------------------------------------------------- Total 2.42936 -0.65056 -2.11936 -0.48960 1.03694 1.82566 in kB 2.09703 -0.56157 -1.82944 -0.42263 0.89509 1.57591 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.043430 3.51649 4.84762 15.12484 -0.095271 -0.020004 -0.043430 6.78275 9.12800 21.19099 -0.010459 -0.020796 -0.052461 3.17751 4.17770 21.19099 -0.010459 -0.020796 -0.052461 3.15324 8.06091 18.82152 0.091206 -0.143792 0.115869 3.87811 1.72906 12.52457 -0.013342 0.045788 0.218556 6.75848 3.11062 18.82152 0.091206 -0.143792 0.115869 0.27287 6.67935 12.52457 -0.013342 0.045788 0.218556 0.79605 2.28626 18.76047 0.042121 0.039208 -0.054103 6.43834 7.71989 12.38255 0.137543 -0.108794 -0.076191 4.40128 7.23656 18.76047 0.042121 0.039208 -0.054103 2.83311 2.76960 12.38255 0.137543 -0.108794 -0.076191 3.08137 8.67441 20.23128 0.037511 0.079121 0.059534 3.83145 0.69994 11.51339 0.009246 -0.022380 -0.025980 6.68660 3.72411 20.23128 0.037511 0.079121 0.059534 0.22622 5.65024 11.51339 0.009246 -0.022380 -0.025980 3.15855 9.10714 17.82747 0.035405 0.222974 -0.095625 3.65849 1.06879 13.93734 0.001620 0.053753 -0.215347 6.76378 4.15685 17.82747 0.035405 0.222974 -0.095625 0.05326 6.01909 13.93734 0.001620 0.053753 -0.215347 1.98866 7.13730 18.70070 -0.198096 -0.088251 -0.047696 5.23898 2.39137 12.61133 -0.199475 -0.108259 0.009649 5.59390 2.18700 18.70070 -0.198096 -0.088251 -0.047696 1.63374 7.34167 12.61133 -0.199475 -0.108259 0.009649 1.36835 0.77380 16.36019 0.077594 0.018956 0.003011 5.38754 9.00172 14.33853 -0.100396 -0.113562 -0.078317 4.97358 5.72409 16.36019 0.077594 0.018956 0.003011 1.78230 4.05143 14.33853 -0.100396 -0.113562 -0.078317 2.27251 4.89285 16.92636 0.036909 0.048015 0.110862 4.85308 4.79664 13.65926 0.031749 0.089098 -0.033604 5.87775 -0.05744 16.92636 0.036909 0.048015 0.110862 1.24784 9.74694 13.65926 0.031749 0.089098 -0.033604 0.55317 7.85513 15.75623 0.042160 -0.056149 -0.063247 6.64659 1.94563 14.71706 0.058694 0.011415 0.025082 4.15841 2.90483 15.75623 0.042160 -0.056149 -0.063247 3.04136 6.89592 14.71706 0.058694 0.011415 0.025082 1.11951 0.51614 20.61004 0.027762 0.093922 -0.015511 1.18699 8.07189 22.12801 -0.149686 0.096481 0.136308 4.72475 5.46643 20.61004 0.027762 0.093922 -0.015511 4.79222 3.12160 22.12801 -0.149686 0.096481 0.136308 1.62581 5.34536 20.59762 -0.085155 0.089773 0.080536 1.96071 2.67147 22.02322 0.023552 -0.052264 0.064164 5.23105 0.39507 20.59762 -0.085155 0.089773 0.080536 5.56594 7.62177 22.02322 0.023552 -0.052264 0.064164 3.14661 5.26640 23.06017 0.074019 -0.014587 -0.039659 3.26084 3.08484 19.53015 -0.054696 0.015647 0.092281 6.75184 0.31611 23.06017 0.074019 -0.014587 -0.039659 6.86608 8.03514 19.53015 -0.054696 0.015647 0.092281 1.16008 1.37833 17.09718 0.012657 -0.023325 0.014143 5.68691 8.46873 13.51699 0.045904 0.086114 0.001198 4.76531 6.32863 17.09718 0.012657 -0.023325 0.014143 2.08167 3.51844 13.51699 0.045904 0.086114 0.001198 2.10120 0.20647 16.67268 -0.085607 0.040584 0.034204 4.71669 9.70154 14.04583 0.045922 -0.032983 0.077720 5.70643 5.15676 16.67268 -0.085607 0.040584 0.034204 1.11145 4.75125 14.04583 0.045922 -0.032983 0.077720 1.41275 4.52373 16.65001 -0.004031 0.001612 -0.065354 5.71334 5.29275 13.70928 0.068894 0.002369 0.044672 5.01798 9.47403 16.65001 -0.004031 0.001612 -0.065354 2.10810 0.34246 13.70928 0.068894 0.002369 0.044672 2.06851 5.78057 17.28458 -0.057143 0.001799 -0.026757 4.99508 4.01014 13.06315 -0.006575 0.005899 0.039543 5.67374 0.83028 17.28458 -0.057143 0.001799 -0.026757 1.38985 8.96044 13.06315 -0.006575 0.005899 0.039543 1.52078 7.79440 15.58015 0.102837 0.024811 0.041997 6.12685 2.06844 13.82951 -0.038881 -0.014143 0.011452 5.12602 2.84410 15.58015 0.102837 0.024811 0.041997 2.52161 7.01873 13.82951 -0.038881 -0.014143 0.011452 0.24712 7.15020 15.08028 -0.203261 -0.031877 0.069583 0.25364 2.47838 14.60119 0.007855 0.014224 -0.008007 3.85235 2.19991 15.08028 -0.203261 -0.031877 0.069583 3.85887 7.42868 14.60119 0.007855 0.014224 -0.008007 0.94820 1.10106 19.79554 -0.032244 0.069873 -0.025967 0.93652 7.13500 22.24507 0.173447 0.020687 -0.215194 4.55343 6.05136 19.79554 -0.032244 0.069873 -0.025967 4.54175 2.18470 22.24507 0.173447 0.020687 -0.215194 1.90732 9.83509 20.37647 0.025903 0.032470 -0.064305 1.97013 8.09713 21.51686 0.099329 -0.151732 -0.138522 5.51255 4.88479 20.37647 0.025903 0.032470 -0.064305 5.57537 3.14683 21.51686 0.099329 -0.151732 -0.138522 0.79893 4.83906 20.36958 -0.011609 -0.126076 0.099864 1.15600 2.86147 22.53369 -0.064614 0.021348 0.014752 4.40416 -0.11124 20.36958 -0.011609 -0.126076 0.099864 4.76123 7.81176 22.53369 -0.064614 0.021348 0.014752 1.77874 5.99468 19.84296 -0.003380 -0.003866 0.031266 1.71268 1.87817 21.45453 0.010942 0.036273 0.084858 5.38397 1.04439 19.84296 -0.003380 -0.003866 0.031266 5.31792 6.82846 21.45453 0.010942 0.036273 0.084858 2.39056 5.18858 23.67271 0.078957 0.000130 0.043111 2.47262 3.03795 18.94459 -0.008057 -0.058336 -0.105493 5.99579 0.23828 23.67271 0.078957 0.000130 0.043111 6.07785 7.98825 18.94459 -0.008057 -0.058336 -0.105493 0.32594 -0.02468 23.53457 -0.044573 -0.024008 0.112836 0.46605 7.78414 19.01977 0.066813 -0.047160 -0.146279 3.93117 4.92561 23.53457 -0.044573 -0.024008 0.112836 4.07129 2.83385 19.01977 0.066813 -0.047160 -0.146279 ----------------------------------------------------------------------------------- total drift: 0.009666 0.037290 -0.089494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1041618258 eV energy without entropy= -504.0828074083 energy(sigma->0) = -504.09348462 d Force = 0.4655057E-02[ 0.138E-03, 0.917E-02] d Energy = 0.4555626E-02 0.994E-04 d Force =-0.1450973E+00[-0.125E+00,-0.165E+00] d Ewald =-0.1450854E+00-0.120E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1635657E-01 (-0.2151553E+00) number of electron 319.9999950 magnetization augmentation part 24.2839734 magnetization free energy = -0.498973719873E+03 energy without entropy= -0.498952291950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4450818E-02 (-0.5353855E-02) number of electron 319.9999950 magnetization augmentation part 24.2919033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 1.1863 free energy = -0.498978170691E+03 energy without entropy= -0.498956886005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3149926E-04 (-0.6087166E-03) number of electron 319.9999950 magnetization augmentation part 24.2793346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 1.3489 0.6374 free energy = -0.498978139192E+03 energy without entropy= -0.498956896012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1001375E-03 (-0.6749457E-03) number of electron 319.9999950 magnetization augmentation part 24.2923663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 1.4933 0.7876 0.2586 free energy = -0.498978039054E+03 energy without entropy= -0.498957113238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4204444E-03 (-0.1812893E-02) number of electron 319.9999950 magnetization augmentation part 24.2901179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 1.7715 0.9326 0.4505 0.1335 free energy = -0.498978459499E+03 energy without entropy= -0.498957780523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.9067440E-03 (-0.4265786E-03) number of electron 319.9999950 magnetization augmentation part 24.2860321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 2.0382 1.0756 1.0756 0.3938 0.1323 free energy = -0.498977552755E+03 energy without entropy= -0.498956114914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6579488E-05 (-0.9655085E-05) number of electron 319.9999950 magnetization augmentation part 24.2860321 magnetization free energy = -0.498977546175E+03 energy without entropy= -0.498956165288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4772 2 -41.4771 3 -44.4571 4 -44.4571 5 -99.8587 6 -96.1126 7 -99.8587 8 -96.1132 9 -79.6159 10 -75.8429 11 -79.6159 12 -75.8429 13 -79.7957 14 -75.4890 15 -79.7957 16 -75.4883 17 -79.1826 18 -76.2154 19 -79.1826 20 -76.2157 21 -79.6026 22 -76.0503 23 -79.6026 24 -76.0499 25 -78.4590 26 -76.9976 27 -78.4590 28 -76.9976 29 -78.6703 30 -76.5953 31 -78.6703 32 -76.5952 33 -77.3236 34 -77.4838 35 -77.3235 36 -77.4839 37 -80.5192 38 -80.9802 39 -80.5192 40 -80.9802 41 -80.2269 42 -80.9112 43 -80.2269 44 -80.9112 45 -81.7294 46 -79.8500 47 -81.7294 48 -79.8500 49 -42.3993 50 -39.7420 51 -42.3993 52 -39.7418 53 -42.2247 54 -40.0278 55 -42.2246 56 -40.0277 57 -42.4069 58 -39.9334 59 -42.4069 60 -39.9334 61 -42.4465 62 -39.7973 63 -42.4465 64 -39.7976 65 -41.1475 66 -39.8963 67 -41.1474 68 -39.8965 69 -40.1060 70 -41.2097 71 -40.1060 72 -41.2097 73 -43.3479 74 -44.7899 75 -43.3479 76 -44.7899 77 -43.6758 78 -44.1261 79 -43.6758 80 -44.1261 81 -43.5621 82 -44.9640 83 -43.5621 84 -44.9640 85 -43.2883 86 -43.8522 87 -43.2883 88 -43.8522 89 -45.5383 90 -43.2798 91 -45.5383 92 -43.2798 93 -45.3842 94 -43.0784 95 -45.3842 96 -43.0784 E-fermi : -1.9592 XC(G=0): -4.3672 alpha+bet : -3.1374 Fermi energy: -1.9592246669 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3026 2.00000 2 -28.2863 2.00000 3 -26.3965 2.00000 4 -26.3860 2.00000 5 -25.7109 2.00000 6 -25.6383 2.00000 7 -25.6173 2.00000 8 -25.5163 2.00000 9 -25.1139 2.00000 10 -25.0262 2.00000 11 -24.8817 2.00000 12 -24.8617 2.00000 13 -24.5078 2.00000 14 -24.5076 2.00000 15 -24.4927 2.00000 16 -24.4895 2.00000 17 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1.4386 0.00000 169 1.5743 0.00000 170 1.6780 0.00000 171 1.9040 0.00000 172 2.0399 0.00000 173 2.2462 0.00000 174 2.3874 0.00000 175 2.4671 0.00000 176 2.6135 0.00000 177 2.7010 0.00000 178 2.8258 0.00000 179 2.9714 0.00000 180 2.9809 0.00000 181 3.0319 0.00000 182 3.1163 0.00000 183 3.1212 0.00000 184 3.2763 0.00000 185 3.3686 0.00000 186 3.4152 0.00000 187 3.6046 0.00000 188 3.6276 0.00000 189 3.7562 0.00000 190 3.8024 0.00000 191 3.8133 0.00000 192 3.9906 0.00000 193 4.0229 0.00000 194 4.0340 0.00000 195 4.1882 0.00000 196 4.1904 0.00000 197 4.2442 0.00000 198 4.2484 0.00000 199 4.3783 0.00000 200 4.5027 0.00000 201 4.5811 0.00000 202 4.7635 0.00000 203 4.7674 0.00000 204 4.8111 0.00000 205 4.8302 0.00000 206 4.8948 0.00000 207 5.1176 0.00000 208 5.1480 0.00000 209 5.2694 0.00000 210 5.3140 0.00000 211 5.3341 0.00000 212 5.3734 0.00000 213 5.4248 0.00000 214 5.5199 0.00000 215 5.6288 0.00000 216 5.6393 0.00000 217 5.6721 0.00000 218 5.6763 0.00000 219 5.7505 0.00000 220 5.7596 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0.389E+01 0.193E-03 -.625E-04 0.605E-02 ----------------------------------------------------------------------------------------------- -.113E+02 0.745E+02 0.682E+02 -.369E-12 -.284E-12 0.211E-11 0.113E+02 -.744E+02 -.701E+02 -.971E-02 0.130E-01 0.193E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08949 -0.10269 15.12286 -0.072801 -0.012101 -0.033764 3.51574 4.84761 15.12286 -0.072801 -0.012101 -0.033764 6.78236 9.12678 21.19139 -0.001867 -0.007049 -0.037104 3.17712 4.17648 21.19139 -0.001867 -0.007049 -0.037104 3.15435 8.05977 18.82382 -0.029546 0.058390 -0.049716 3.87748 1.72787 12.52641 0.008095 -0.090447 0.011603 6.75958 3.10948 18.82382 -0.029546 0.058390 -0.049716 0.27225 6.67816 12.52641 0.008095 -0.090447 0.011603 0.79571 2.28664 18.76010 0.063248 0.012837 -0.060406 6.43935 7.71740 12.38190 0.075470 -0.053023 -0.059025 4.40095 7.23694 18.76010 0.063248 0.012837 -0.060406 2.83412 2.76711 12.38190 0.075470 -0.053023 -0.059025 3.08176 8.67252 20.23472 0.038978 0.044493 0.038986 3.83146 0.69660 11.51314 0.008973 0.071397 0.085418 6.68700 3.72222 20.23472 0.038978 0.044493 0.038986 0.22623 5.64689 11.51314 0.008973 0.071397 0.085418 3.15894 9.11300 17.83029 0.036909 0.033018 0.080124 3.65935 1.06846 13.93609 -0.022926 0.024805 -0.129419 6.76418 4.16270 17.83029 0.036909 0.033018 0.080124 0.05411 6.01876 13.93609 -0.022926 0.024805 -0.129419 1.98631 7.13733 18.70010 -0.115435 -0.040651 -0.032203 5.23702 2.38920 12.61105 -0.130853 -0.078386 0.026505 5.59155 2.18703 18.70010 -0.115435 -0.040651 -0.032203 1.63179 7.33949 12.61105 -0.130853 -0.078386 0.026505 1.37009 0.77479 16.36046 0.018555 0.025106 -0.078190 5.38591 9.00010 14.33809 -0.068567 -0.109663 -0.016090 4.97532 5.72508 16.36046 0.018555 0.025106 -0.078190 1.78067 4.04981 14.33809 -0.068567 -0.109663 -0.016090 2.27294 4.89415 16.92551 -0.020272 -0.022520 0.068059 4.85494 4.79717 13.65836 0.006027 0.080367 -0.020936 5.87817 -0.05614 16.92551 -0.020272 -0.022520 0.068059 1.24970 9.74747 13.65836 0.006027 0.080367 -0.020936 0.55484 7.85478 15.75549 -0.114781 -0.058827 -0.052325 6.64599 1.94622 14.71748 0.046042 0.002185 0.015792 4.16008 2.90448 15.75549 -0.114781 -0.058827 -0.052325 3.04075 6.89652 14.71748 0.046042 0.002185 0.015792 1.12029 0.51799 20.61107 0.030975 0.089172 -0.038182 1.18654 8.07386 22.12324 0.044146 0.045725 -0.010375 4.72552 5.46828 20.61107 0.030975 0.089172 -0.038182 4.79177 3.12357 22.12324 0.044146 0.045725 -0.010375 1.62554 5.34597 20.59990 -0.053248 0.107208 0.078602 1.96019 2.67171 22.02534 0.009381 -0.012809 0.099174 5.23078 0.39567 20.59990 -0.053248 0.107208 0.078602 5.56543 7.62201 22.02534 0.009381 -0.012809 0.099174 3.14841 5.26739 23.06087 0.053388 -0.031101 0.007734 3.25953 3.08465 19.53212 -0.020524 -0.041844 -0.083110 6.75365 0.31710 23.06087 0.053388 -0.031101 0.007734 6.86477 8.03495 19.53212 -0.020524 -0.041844 -0.083110 1.15886 1.37756 17.09621 0.000218 0.014077 0.055621 5.68759 8.46949 13.51800 0.043078 0.059404 -0.047775 4.76410 6.32786 17.09621 0.000218 0.014077 0.055621 2.08236 3.51919 13.51800 0.043078 0.059404 -0.047775 2.09853 0.20622 16.67574 -0.021849 -0.009022 0.060439 4.71669 9.70043 14.04740 0.019487 -0.012038 0.049962 5.70376 5.15652 16.67574 -0.021849 -0.009022 0.060439 1.11146 4.75013 14.04740 0.019487 -0.012038 0.049962 1.41286 4.52389 16.64621 0.057211 0.024395 -0.040586 5.71498 5.29304 13.71025 0.075148 -0.003356 0.034892 5.01809 9.47419 16.64621 0.057211 0.024395 -0.040586 2.10975 0.34275 13.71025 0.075148 -0.003356 0.034892 2.06613 5.78010 17.28410 -0.060304 0.041345 -0.012458 4.99459 4.01139 13.06083 0.004885 0.012193 0.041886 5.67136 0.82981 17.28410 -0.060304 0.041345 -0.012458 1.38935 8.96168 13.06083 0.004885 0.012193 0.041886 1.52031 7.79377 15.58339 0.205555 0.007275 0.004858 6.12426 2.06927 13.83087 -0.033306 -0.014402 0.009755 5.12555 2.84347 15.58339 0.205555 0.007275 0.004858 2.51902 7.01956 13.83087 -0.033306 -0.014402 0.009755 0.24430 7.14951 15.08021 -0.156444 -0.002687 0.093684 0.25239 2.47925 14.59996 0.015674 0.016578 -0.009480 3.84954 2.19921 15.08021 -0.156444 -0.002687 0.093684 3.85762 7.42955 14.59996 0.015674 0.016578 -0.009480 0.94952 1.10183 19.79546 -0.025763 0.053420 -0.003491 0.94113 7.13502 22.23760 0.149896 0.029028 -0.197073 4.55475 6.05213 19.79546 -0.025763 0.053420 -0.003491 4.54637 2.18472 22.23760 0.149896 0.029028 -0.197073 1.90787 9.83631 20.37794 0.013342 0.045301 -0.059581 1.97212 8.09575 21.50494 -0.064306 -0.115535 -0.000540 5.51310 4.88601 20.37794 0.013342 0.045301 -0.059581 5.57736 3.14545 21.50494 -0.064306 -0.115535 -0.000540 0.80045 4.83791 20.37229 -0.030983 -0.124294 0.087951 1.15498 2.86292 22.53537 -0.046662 0.015825 0.003459 4.40568 -0.11238 20.37229 -0.030983 -0.124294 0.087951 4.76022 7.81322 22.53537 -0.046662 0.015825 0.003459 1.77976 5.99518 19.84468 -0.020380 -0.021811 0.039674 1.71227 1.87891 21.45774 0.003583 0.008769 0.064359 5.38499 1.04489 19.84468 -0.020380 -0.021811 0.039674 5.31750 6.82920 21.45774 0.003583 0.008769 0.064359 2.39185 5.19085 23.67432 0.098437 0.008058 0.009289 2.47253 3.03774 18.94129 0.060692 -0.043788 -0.030305 5.99708 0.24055 23.67432 0.098437 0.008058 0.009289 6.07776 7.98804 18.94129 0.060692 -0.043788 -0.030305 0.32505 -0.02745 23.53780 -0.046810 -0.015615 0.090616 0.46673 7.78308 19.01808 -0.029766 -0.009404 -0.056309 3.93029 4.92284 23.53780 -0.046810 -0.015615 0.090616 4.07196 2.83279 19.01808 -0.029766 -0.009404 -0.056309 ----------------------------------------------------------------------------------- total drift: -0.011155 0.031898 -0.044191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1248639454 eV energy without entropy= -504.1034830582 energy(sigma->0) = -504.11417350 d Force = 0.2070958E-01[ 0.137E-01, 0.277E-01] d Energy = 0.2070212E-01 0.746E-05 d Force = 0.1109765E+02[ 0.111E+02, 0.111E+02] d Ewald = 0.1109766E+02-0.135E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020702 1 .order -0.020710 -0.027683 -0.013736 (g-gl).g = 0.654E-01 g.g = 0.880E-01 gl.gl = 0.241E+00 g(Force) = 0.880E-01 g(Stress)= 0.000E+00 ortho = 0.108E-02 gamma = 0.27178 trial = 0.31342 opt step = 0.62211 (harmonic = 0.62211) maximal distance =0.01162266 next E = -504.131636 (d E = -0.02747) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2583121E-02 (-0.2083316E+00) number of electron 319.9999953 magnetization augmentation part 24.2783851 magnetization free energy = -0.498980135876E+03 energy without entropy= -0.498958657293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4313285E-02 (-0.5175257E-02) number of electron 319.9999953 magnetization augmentation part 24.2870368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 1.1853 free energy = -0.498984449161E+03 energy without entropy= -0.498963145018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7009280E-04 (-0.8080876E-03) number of electron 319.9999953 magnetization augmentation part 24.2733355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 1.3549 0.6199 free energy = -0.498984519254E+03 energy without entropy= -0.498963254020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6485837E-03 (-0.3459489E-03) number of electron 319.9999953 magnetization augmentation part 24.2864209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 1.7534 0.9388 0.4384 free energy = -0.498983870670E+03 energy without entropy= -0.498962558779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1859192E-04 (-0.1055115E-03) number of electron 319.9999953 magnetization augmentation part 24.2800986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8629 1.7993 0.9337 0.4861 0.2327 free energy = -0.498983889262E+03 energy without entropy= -0.498962471888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1813147E-04 (-0.2531767E-03) number of electron 319.9999953 magnetization augmentation part 24.2806627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 2.0854 1.0758 1.0758 0.3985 0.1183 free energy = -0.498983871131E+03 energy without entropy= -0.498962447888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8831924E-04 (-0.5033232E-04) number of electron 319.9999953 magnetization augmentation part 24.2838434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 2.3714 1.1695 1.1695 0.7035 0.3740 0.1182 free energy = -0.498983782812E+03 energy without entropy= -0.498962362084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1017687E-04 (-0.2589059E-05) number of electron 319.9999953 magnetization augmentation part 24.2821171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 2.4808 1.6907 1.1047 0.9078 0.9078 0.3742 0.1182 free energy = -0.498983772635E+03 energy without entropy= -0.498962301363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7049373E-05 (-0.8345249E-06) number of electron 319.9999953 magnetization augmentation part 24.2821171 magnetization free energy = -0.498983779684E+03 energy without entropy= -0.498962328476E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5037 2 -41.5037 3 -44.4541 4 -44.4541 5 -99.8809 6 -96.1131 7 -99.8809 8 -96.1132 9 -79.6575 10 -75.8466 11 -79.6575 12 -75.8466 13 -79.8192 14 -75.4646 15 -79.8192 16 -75.4645 17 -79.1759 18 -76.2396 19 -79.1759 20 -76.2396 21 -79.6228 22 -76.0526 23 -79.6228 24 -76.0525 25 -78.4739 26 -77.0294 27 -78.4739 28 -77.0294 29 -78.6876 30 -76.6093 31 -78.6876 32 -76.6093 33 -77.3418 34 -77.4965 35 -77.3418 36 -77.4964 37 -80.5235 38 -80.9583 39 -80.5235 40 -80.9583 41 -80.2400 42 -80.9066 43 -80.2400 44 -80.9066 45 -81.7202 46 -79.8525 47 -81.7202 48 -79.8525 49 -42.4340 50 -39.7834 51 -42.4340 52 -39.7834 53 -42.2557 54 -40.0694 55 -42.2557 56 -40.0694 57 -42.4051 58 -39.9507 59 -42.4051 60 -39.9507 61 -42.4733 62 -39.8105 63 -42.4733 64 -39.8105 65 -41.1966 66 -39.9051 67 -41.1966 68 -39.9052 69 -40.1154 70 -41.2252 71 -40.1154 72 -41.2252 73 -43.3594 74 -44.7663 75 -43.3594 76 -44.7663 77 -43.6847 78 -44.0407 79 -43.6847 80 -44.0406 81 -43.5852 82 -44.9534 83 -43.5852 84 -44.9534 85 -43.2979 86 -43.8594 87 -43.2979 88 -43.8594 89 -45.5174 90 -43.2664 91 -45.5174 92 -43.2664 93 -45.3693 94 -43.0438 95 -45.3693 96 -43.0438 E-fermi : -1.9496 XC(G=0): -4.3582 alpha+bet : -3.1374 Fermi energy: -1.9495762873 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3005 2.00000 2 -28.2841 2.00000 3 -26.3829 2.00000 4 -26.3725 2.00000 5 -25.6954 2.00000 6 -25.6255 2.00000 7 -25.5940 2.00000 8 -25.4927 2.00000 9 -25.1165 2.00000 10 -25.0263 2.00000 11 -24.8918 2.00000 12 -24.8719 2.00000 13 -24.5223 2.00000 14 -24.5037 2.00000 15 -24.4918 2.00000 16 -24.4815 2.00000 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0.00000 221 5.7868 0.00000 222 5.8071 0.00000 223 5.9021 0.00000 224 5.9035 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2943 2.00000 2 -28.2861 2.00000 3 -26.3801 2.00000 4 -26.3749 2.00000 5 -25.6859 2.00000 6 -25.6578 2.00000 7 -25.5542 2.00000 8 -25.5106 2.00000 9 -25.0933 2.00000 10 -25.0471 2.00000 11 -24.9104 2.00000 12 -24.8960 2.00000 13 -24.5385 2.00000 14 -24.5260 2.00000 15 -24.5170 2.00000 16 -24.5077 2.00000 17 -24.1425 2.00000 18 -24.1338 2.00000 19 -24.0579 2.00000 20 -24.0394 2.00000 21 -23.9270 2.00000 22 -23.8755 2.00000 23 -23.4271 2.00000 24 -23.4145 2.00000 25 -23.2157 2.00000 26 -23.2103 2.00000 27 -22.1827 2.00000 28 -22.1717 2.00000 29 -21.9103 2.00000 30 -21.9043 2.00000 31 -21.5792 2.00000 32 -21.5311 2.00000 33 -21.2718 2.00000 34 -21.2317 2.00000 35 -20.4190 2.00000 36 -20.3944 2.00000 37 -20.3602 2.00000 38 -20.3495 2.00000 39 -20.1962 2.00000 40 -20.1535 2.00000 41 -14.6618 2.00000 42 -14.4829 2.00000 43 -14.2273 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0.005867 0.24152 7.14882 15.08014 -0.110766 0.024780 0.115980 0.25115 2.48010 14.59874 0.023143 0.018965 -0.011239 3.84676 2.19853 15.08014 -0.110766 0.024780 0.115980 3.85639 7.43040 14.59874 0.023143 0.018965 -0.011239 0.95081 1.10259 19.79538 -0.019082 0.037011 0.019274 0.94567 7.13504 22.23025 0.126725 0.036917 -0.178253 4.55605 6.05289 19.79538 -0.019082 0.037011 0.019274 4.55091 2.18474 22.23025 0.126725 0.036917 -0.178253 1.90841 9.83750 20.37940 0.000495 0.058462 -0.054540 1.97409 8.09439 21.49320 -0.215564 -0.077829 0.130477 5.51365 4.88721 20.37940 0.000495 0.058462 -0.054540 5.57932 3.14409 21.49320 -0.215564 -0.077829 0.130477 0.80195 4.83678 20.37495 -0.050096 -0.122228 0.076702 1.15399 2.86436 22.53703 -0.030797 0.011415 -0.005209 4.40718 -0.11351 20.37495 -0.050096 -0.122228 0.076702 4.75922 7.81466 22.53703 -0.030797 0.011415 -0.005209 1.78076 5.99568 19.84638 -0.037504 -0.039748 0.048466 1.71186 1.87964 21.46090 -0.003311 -0.017819 0.044971 5.38599 1.04538 19.84638 -0.037504 -0.039748 0.048466 5.31710 6.82993 21.46090 -0.003311 -0.017819 0.044971 2.39312 5.19308 23.67591 0.114668 0.016154 -0.021762 2.47244 3.03754 18.93804 0.127593 -0.029428 0.044195 5.99835 0.24279 23.67591 0.114668 0.016154 -0.021762 6.07767 7.98783 18.93804 0.127593 -0.029428 0.044195 0.32418 -0.03018 23.54099 -0.048207 -0.007384 0.070239 0.46739 7.78203 19.01642 -0.121768 0.026983 0.030818 3.92941 4.92011 23.54099 -0.048207 -0.007384 0.070239 4.07262 2.83174 19.01642 -0.121768 0.026983 0.030818 ----------------------------------------------------------------------------------- total drift: -0.018940 0.005114 -0.012522 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1315938330 eV energy without entropy= -504.1101426250 energy(sigma->0) = -504.12086823 d Force = 0.6770452E-02[ 0.122E-04, 0.135E-01] d Energy = 0.6729888E-02 0.406E-04 d Force = 0.1092348E+02[ 0.109E+02, 0.109E+02] d Ewald = 0.1092350E+02-0.139E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1476476E-01 (-0.1593446E+00) number of electron 319.9999957 magnetization augmentation part 24.2857198 magnetization free energy = -0.498998537398E+03 energy without entropy= -0.498977272106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3524733E-02 (-0.3971717E-02) number of electron 319.9999957 magnetization augmentation part 24.2719250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 0.8518 free energy = -0.499002062131E+03 energy without entropy= -0.498980730701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2468539E-03 (-0.4944916E-03) number of electron 319.9999957 magnetization augmentation part 24.2936034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 1.1534 0.4907 free energy = -0.499001815277E+03 energy without entropy= -0.498981222380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7656488E-04 (-0.2392639E-03) number of electron 319.9999957 magnetization augmentation part 24.2742990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 1.5782 0.9313 0.2992 free energy = -0.499001738712E+03 energy without entropy= -0.498980459586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1927337E-02 (-0.1890382E-02) number of electron 319.9999957 magnetization augmentation part 24.2765391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 1.9114 0.9986 0.3160 0.1328 free energy = -0.499003666049E+03 energy without entropy= -0.498983884468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2486758E-02 (-0.6445738E-03) number of electron 319.9999957 magnetization augmentation part 24.2810284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 2.3137 1.0346 1.0346 0.3160 0.1343 free energy = -0.499001179291E+03 energy without entropy= -0.498979690558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9890489E-05 (-0.1704725E-04) number of electron 319.9999957 magnetization augmentation part 24.2828292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 2.5856 1.1083 1.1083 0.7492 0.3196 0.1345 free energy = -0.499001189181E+03 energy without entropy= -0.498979755835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5090493E-05 (-0.2944001E-05) number of electron 319.9999957 magnetization augmentation part 24.2828292 magnetization free energy = -0.499001184091E+03 energy without entropy= -0.498979723142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5153 2 -41.5153 3 -44.4606 4 -44.4606 5 -99.8909 6 -96.1045 7 -99.8909 8 -96.1048 9 -79.6557 10 -75.8315 11 -79.6557 12 -75.8312 13 -79.8231 14 -75.4634 15 -79.8231 16 -75.4640 17 -79.2047 18 -76.2408 19 -79.2047 20 -76.2406 21 -79.6274 22 -76.0437 23 -79.6274 24 -76.0440 25 -78.4766 26 -77.0423 27 -78.4765 28 -77.0424 29 -78.6965 30 -76.6092 31 -78.6965 32 -76.6093 33 -77.3458 34 -77.5032 35 -77.3460 36 -77.5030 37 -80.5238 38 -80.9515 39 -80.5238 40 -80.9515 41 -80.2481 42 -80.9055 43 -80.2481 44 -80.9055 45 -81.7202 46 -79.8555 47 -81.7202 48 -79.8555 49 -42.4266 50 -39.7961 51 -42.4266 52 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-10.6174 2.00000 68 -10.5994 2.00000 69 -10.5585 2.00000 70 -10.4455 2.00000 71 -10.1615 2.00000 72 -10.1585 2.00000 73 -10.0322 2.00000 74 -9.9805 2.00000 75 -9.9260 2.00000 76 -9.8889 2.00000 77 -9.8590 2.00000 78 -9.8129 2.00000 79 -9.6420 2.00000 80 -9.5713 2.00000 81 -9.5364 2.00000 82 -9.4801 2.00000 83 -9.4277 2.00000 84 -9.4184 2.00000 85 -9.2387 2.00000 86 -8.7342 2.00000 87 -8.6966 2.00000 88 -8.6076 2.00000 89 -8.5687 2.00000 90 -8.4756 2.00000 91 -8.4632 2.00000 92 -8.3479 2.00000 93 -8.2335 2.00000 94 -8.1993 2.00000 95 -8.1774 2.00000 96 -8.1668 2.00000 97 -8.1389 2.00000 98 -7.9964 2.00000 99 -7.9198 2.00000 100 -7.8939 2.00000 101 -7.8447 2.00000 102 -7.8215 2.00000 103 -7.8020 2.00000 104 -7.7252 2.00000 105 -7.6911 2.00000 106 -7.6532 2.00000 107 -7.6422 2.00000 108 -7.6401 2.00000 109 -7.5886 2.00000 110 -7.5268 2.00000 111 -7.4442 2.00000 112 -7.3840 2.00000 113 -7.3618 2.00000 114 -7.3150 2.00000 115 -7.1040 2.00000 116 -6.9597 2.00000 117 -6.8605 2.00000 118 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1.4519 0.00000 169 1.5845 0.00000 170 1.6788 0.00000 171 1.9130 0.00000 172 2.0223 0.00000 173 2.2313 0.00000 174 2.3632 0.00000 175 2.4634 0.00000 176 2.5947 0.00000 177 2.6944 0.00000 178 2.8004 0.00000 179 2.9520 0.00000 180 2.9615 0.00000 181 3.0093 0.00000 182 3.0771 0.00000 183 3.0882 0.00000 184 3.2668 0.00000 185 3.3310 0.00000 186 3.3848 0.00000 187 3.5734 0.00000 188 3.5906 0.00000 189 3.7395 0.00000 190 3.7894 0.00000 191 3.8072 0.00000 192 3.9790 0.00000 193 3.9961 0.00000 194 4.0081 0.00000 195 4.1513 0.00000 196 4.1984 0.00000 197 4.2488 0.00000 198 4.2507 0.00000 199 4.3771 0.00000 200 4.4766 0.00000 201 4.5681 0.00000 202 4.7565 0.00000 203 4.7676 0.00000 204 4.8090 0.00000 205 4.8210 0.00000 206 4.8875 0.00000 207 5.1214 0.00000 208 5.1616 0.00000 209 5.2695 0.00000 210 5.3048 0.00000 211 5.3299 0.00000 212 5.3731 0.00000 213 5.3967 0.00000 214 5.5201 0.00000 215 5.6300 0.00000 216 5.6373 0.00000 217 5.6635 0.00000 218 5.6676 0.00000 219 5.7523 0.00000 220 5.7662 0.00000 221 5.7894 0.00000 222 5.8007 0.00000 223 5.8977 0.00000 224 5.8987 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2909 2.00000 2 -28.2826 2.00000 3 -26.3844 2.00000 4 -26.3792 2.00000 5 -25.6860 2.00000 6 -25.6576 2.00000 7 -25.5539 2.00000 8 -25.5101 2.00000 9 -25.0940 2.00000 10 -25.0481 2.00000 11 -24.9133 2.00000 12 -24.9005 2.00000 13 -24.5415 2.00000 14 -24.5315 2.00000 15 -24.5314 2.00000 16 -24.5223 2.00000 17 -24.1586 2.00000 18 -24.1515 2.00000 19 -24.0560 2.00000 20 -24.0353 2.00000 21 -23.9267 2.00000 22 -23.8708 2.00000 23 -23.4353 2.00000 24 -23.4230 2.00000 25 -23.2165 2.00000 26 -23.2109 2.00000 27 -22.1808 2.00000 28 -22.1695 2.00000 29 -21.9080 2.00000 30 -21.9018 2.00000 31 -21.5919 2.00000 32 -21.5448 2.00000 33 -21.2700 2.00000 34 -21.2293 2.00000 35 -20.4129 2.00000 36 -20.3922 2.00000 37 -20.3731 2.00000 38 -20.3617 2.00000 39 -20.2074 2.00000 40 -20.1621 2.00000 41 -14.6671 2.00000 42 -14.4892 2.00000 43 -14.2194 2.00000 44 -14.2089 2.00000 45 -13.7024 2.00000 46 -13.5898 2.00000 47 -13.3905 2.00000 48 -13.3271 2.00000 49 -13.1144 2.00000 50 -13.0073 2.00000 51 -12.8302 2.00000 52 -12.7916 2.00000 53 -12.6275 2.00000 54 -12.4396 2.00000 55 -11.8140 2.00000 56 -11.8072 2.00000 57 -11.4936 2.00000 58 -11.4477 2.00000 59 -11.3537 2.00000 60 -11.3227 2.00000 61 -11.1914 2.00000 62 -11.1352 2.00000 63 -11.0283 2.00000 64 -10.9586 2.00000 65 -10.8495 2.00000 66 -10.7977 2.00000 67 -10.7225 2.00000 68 -10.6880 2.00000 69 -10.5958 2.00000 70 -10.5317 2.00000 71 -10.1807 2.00000 72 -10.1648 2.00000 73 -9.9690 2.00000 74 -9.9595 2.00000 75 -9.9261 2.00000 76 -9.8185 2.00000 77 -9.7808 2.00000 78 -9.7508 2.00000 79 -9.7261 2.00000 80 -9.6588 2.00000 81 -9.5246 2.00000 82 -9.4679 2.00000 83 -9.4385 2.00000 84 -9.4045 2.00000 85 -9.1917 2.00000 86 -8.9051 2.00000 87 -8.6508 2.00000 88 -8.6046 2.00000 89 -8.5884 2.00000 90 -8.4988 2.00000 91 -8.4525 2.00000 92 -8.3453 2.00000 93 -8.2682 2.00000 94 -8.1919 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19.84806 -0.046089 -0.034747 0.036434 5.31677 6.83032 21.46365 -0.004023 -0.022362 0.040272 2.39506 5.19489 23.67691 0.089126 0.018972 -0.017887 2.47347 3.03713 18.93601 0.096412 -0.028142 0.032817 6.00029 0.24459 23.67691 0.089126 0.018972 -0.017887 6.07871 7.98742 18.93601 0.096412 -0.028142 0.032817 0.32311 -0.03228 23.54397 -0.026239 -0.009737 0.066584 0.46683 7.78149 19.01544 -0.118476 0.027754 0.039433 3.92835 4.91802 23.54397 -0.026239 -0.009737 0.066584 4.07206 2.83119 19.01544 -0.118476 0.027754 0.039433 ----------------------------------------------------------------------------------- total drift: 0.016641 0.008981 -0.049639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1488800722 eV energy without entropy= -504.1274191235 energy(sigma->0) = -504.13814960 d Force = 0.1723874E-01[ 0.146E-01, 0.199E-01] d Energy = 0.1728624E-01-0.475E-04 d Force = 0.4475325E+01[ 0.449E+01, 0.446E+01] d Ewald = 0.4475329E+01-0.412E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017286 1 .order -0.017239 -0.019915 -0.014562 (g-gl).g = 0.113E+00 g.g = 0.111E+00 gl.gl = 0.880E-01 g(Force) = 0.111E+00 g(Stress)= 0.000E+00 ortho = 0.394E-04 gamma = 1.28066 trial = 0.17944 opt step = 0.59444 (harmonic = 0.66763) maximal distance =0.01483713 next E = -504.166307 (d E = -0.03471) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5837598E-02 (-0.8524377E+00) number of electron 319.9999971 magnetization augmentation part 24.2906256 magnetization free energy = -0.499007026779E+03 energy without entropy= -0.498986465063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1859340E-01 (-0.1928908E-01) number of electron 319.9999971 magnetization augmentation part 24.2633910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 0.8925 free energy = -0.499025620175E+03 energy without entropy= -0.499004510580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3953216E-02 (-0.1538431E-02) number of electron 319.9999971 magnetization augmentation part 24.2871837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 1.3145 0.8052 free energy = -0.499021666959E+03 energy without entropy= -0.499000558186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4196937E-02 (-0.3164446E-02) number of electron 319.9999971 magnetization augmentation part 24.2698092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 1.4888 0.8695 0.2432 free energy = -0.499025863897E+03 energy without entropy= -0.499007046220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1841593E-02 (-0.8435956E-02) number of electron 319.9999971 magnetization augmentation part 24.2721798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9161 1.9663 1.0078 0.5477 0.1425 free energy = -0.499024022303E+03 energy without entropy= -0.499004415824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2410659E-02 (-0.1138265E-02) number of electron 319.9999971 magnetization augmentation part 24.2912570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 2.4761 0.9437 0.9437 0.3601 0.1408 free energy = -0.499021611644E+03 energy without entropy= -0.499001046669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3704823E-03 (-0.8139064E-04) number of electron 319.9999971 magnetization augmentation part 24.2761071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 2.4659 1.0388 1.0388 0.8128 0.3268 0.1410 free energy = -0.499021241162E+03 energy without entropy= -0.498999722549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1097751E-03 (-0.1809946E-04) number of electron 319.9999971 magnetization augmentation part 24.2802052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 2.5338 1.2358 1.2358 0.7774 0.7774 0.3264 0.1410 free energy = -0.499021131387E+03 energy without entropy= -0.498999666859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1270262E-05 (-0.2755852E-05) number of electron 319.9999971 magnetization augmentation part 24.2802052 magnetization free energy = -0.499021130117E+03 energy without entropy= -0.498999664511E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5405 2 -41.5406 3 -44.4732 4 -44.4732 5 -99.9111 6 -96.0852 7 -99.9111 8 -96.0855 9 -79.6499 10 -75.7962 11 -79.6499 12 -75.7961 13 -79.8293 14 -75.4629 15 -79.8293 16 -75.4630 17 -79.2679 18 -76.2407 19 -79.2679 20 -76.2405 21 -79.6357 22 -76.0246 23 -79.6357 24 -76.0248 25 -78.4798 26 -77.0708 27 -78.4798 28 -77.0708 29 -78.7144 30 -76.6083 31 -78.7144 32 -76.6083 33 -77.3545 34 -77.5169 35 -77.3546 36 -77.5169 37 -80.5229 38 -80.9345 39 -80.5229 40 -80.9345 41 -80.2644 42 -80.9015 43 -80.2644 44 -80.9015 45 -81.7191 46 -79.8604 47 -81.7191 48 -79.8604 49 -42.4072 50 -39.8247 51 -42.4072 52 -39.8248 53 -42.2550 54 -40.1145 55 -42.2550 56 -40.1145 57 -42.4651 58 -39.9354 59 -42.4651 60 -39.9354 61 -42.4709 62 -39.8066 63 -42.4709 64 -39.8067 65 -41.1015 66 -39.8987 67 -41.1016 68 -39.8988 69 -40.1564 70 -41.2411 71 -40.1566 72 -41.2411 73 -43.3723 74 -44.7403 75 -43.3723 76 -44.7403 77 -43.6941 78 -43.9967 79 -43.6941 80 -43.9967 81 -43.5745 82 -44.9506 83 -43.5745 84 -44.9506 85 -43.3352 86 -43.8538 87 -43.3352 88 -43.8538 89 -45.5270 90 -43.2978 91 -45.5270 92 -43.2978 93 -45.3770 94 -43.0415 95 -45.3770 96 -43.0415 E-fermi : -1.9323 XC(G=0): -4.3750 alpha+bet : -3.1374 Fermi energy: -1.9323067118 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2875 2.00000 2 -28.2711 2.00000 3 -26.3955 2.00000 4 -26.3855 2.00000 5 -25.6946 2.00000 6 -25.6232 2.00000 7 -25.5906 2.00000 8 -25.4889 2.00000 9 -25.1171 2.00000 10 -25.0303 2.00000 11 -24.8973 2.00000 12 -24.8851 2.00000 13 -24.5708 2.00000 14 -24.5529 2.00000 15 -24.5185 2.00000 16 -24.5013 2.00000 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1.04547 19.85195 -0.064586 -0.024325 0.008776 5.31600 6.83122 21.46999 -0.005019 -0.033229 0.029259 2.39954 5.19906 23.67921 0.032717 0.026011 -0.010123 2.47587 3.03618 18.93129 0.025030 -0.025553 0.005636 6.00478 0.24877 23.67921 0.032717 0.026011 -0.010123 6.08111 7.98648 18.93129 0.025030 -0.025553 0.005636 0.32065 -0.03713 23.55086 0.021950 -0.015607 0.055843 0.46553 7.78022 19.01319 -0.110134 0.028899 0.059268 3.92588 4.91317 23.55086 0.021950 -0.015607 0.055843 4.07077 2.82993 19.01319 -0.110134 0.028899 0.059268 ----------------------------------------------------------------------------------- total drift: 0.034351 0.077711 -0.114226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1685157452 eV energy without entropy= -504.1470501395 energy(sigma->0) = -504.15778294 d Force = 0.1965615E-01[ 0.563E-02, 0.337E-01] d Energy = 0.1963567E-01 0.205E-04 d Force = 0.1044307E+02[ 0.105E+02, 0.104E+02] d Ewald = 0.1044313E+02-0.532E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1388768E-01 (-0.2116045E+00) number of electron 319.9999976 magnetization augmentation part 24.2812648 magnetization free energy = -0.499035019067E+03 energy without entropy= -0.499013562347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3835036E-02 (-0.4719967E-02) number of electron 319.9999976 magnetization augmentation part 24.2845388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 1.0198 free energy = -0.499038854103E+03 energy without entropy= -0.499017505059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2249849E-03 (-0.1895303E-03) number of electron 319.9999976 magnetization augmentation part 24.2772525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9868 1.1571 0.8164 free energy = -0.499038629118E+03 energy without entropy= -0.499017140952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1513030E-02 (-0.1347185E-02) number of electron 319.9999976 magnetization augmentation part 24.2899983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 1.6370 0.9977 0.1762 free energy = -0.499040142149E+03 energy without entropy= -0.499020229395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1064056E-02 (-0.2612749E-02) number of electron 319.9999976 magnetization augmentation part 24.2923187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8709 1.9958 1.0294 0.3085 0.1499 free energy = -0.499039078093E+03 energy without entropy= -0.499018689350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7450980E-03 (-0.3775541E-03) number of electron 319.9999976 magnetization augmentation part 24.2807200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 2.3922 0.9825 0.9825 0.2738 0.1454 free energy = -0.499038332995E+03 energy without entropy= -0.499016830624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1862096E-04 (-0.1942332E-04) number of electron 319.9999976 magnetization augmentation part 24.2824331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 2.4767 1.0296 1.0296 0.8340 0.2736 0.1452 free energy = -0.499038314374E+03 energy without entropy= -0.499016851295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1356766E-05 (-0.1795052E-05) number of electron 319.9999976 magnetization augmentation part 24.2824331 magnetization free energy = -0.499038313017E+03 energy without entropy= -0.499016858040E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5345 2 -41.5345 3 -44.4938 4 -44.4938 5 -99.8964 6 -96.0860 7 -99.8964 8 -96.0859 9 -79.6367 10 -75.8071 11 -79.6367 12 -75.8071 13 -79.8189 14 -75.4626 15 -79.8189 16 -75.4626 17 -79.2295 18 -76.2298 19 -79.2295 20 -76.2296 21 -79.6472 22 -76.0223 23 -79.6472 24 -76.0222 25 -78.4606 26 -77.0602 27 -78.4605 28 -77.0602 29 -78.7071 30 -76.5968 31 -78.7071 32 -76.5968 33 -77.3461 34 -77.5015 35 -77.3462 36 -77.5014 37 -80.5314 38 -80.9459 39 -80.5314 40 -80.9459 41 -80.2793 42 -80.9057 43 -80.2793 44 -80.9057 45 -81.7269 46 -79.8751 47 -81.7269 48 -79.8751 49 -42.3796 50 -39.7965 51 -42.3796 52 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0.390E+01 -.471E-03 0.120E-03 0.128E-02 ----------------------------------------------------------------------------------------------- -.491E+01 0.791E+02 0.717E+02 -.519E-12 0.995E-13 -.301E-11 0.494E+01 -.790E+02 -.718E+02 0.312E-01 0.210E-05 0.762E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09422 -0.10293 15.11381 0.022098 0.003607 -0.004462 3.51101 4.84737 15.11381 0.022098 0.003607 -0.004462 6.78132 9.12256 21.19204 0.030816 0.026205 -0.030376 3.17609 4.17226 21.19204 0.030816 0.026205 -0.030376 3.15217 8.06207 18.82726 0.012409 0.012381 0.028767 3.87567 1.71704 12.52634 0.010229 0.053632 -0.022685 6.75740 3.11177 18.82726 0.012409 0.012381 0.028767 0.27044 6.66734 12.52634 0.010229 0.053632 -0.022685 0.79582 2.28874 18.75508 -0.100330 0.050180 -0.068832 6.44307 7.70794 12.37738 -0.071900 0.054603 -0.029693 4.40106 7.23903 18.75508 -0.100330 0.050180 -0.068832 2.83783 2.75764 12.37738 -0.071900 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16.92393 0.004703 0.028225 0.076627 1.25575 9.75257 13.65442 -0.028359 0.050144 -0.003827 0.55335 7.85168 15.75137 0.068182 0.042366 0.029333 6.64459 1.94826 14.71947 0.004678 0.005839 -0.009588 4.15858 2.90138 15.75137 0.068182 0.042366 0.029333 3.03935 6.89855 14.71947 0.004678 0.005839 -0.009588 1.12493 0.52817 20.61244 0.001117 0.012502 -0.012153 1.19559 8.07976 22.09722 0.054207 -0.090188 -0.029993 4.73017 5.47847 20.61244 0.001117 0.012502 -0.012153 4.80082 3.12947 22.09722 0.054207 -0.090188 -0.029993 1.62297 5.35310 20.61293 -0.047453 0.016277 0.083248 1.95830 2.67394 22.03974 0.023502 -0.004271 0.066588 5.22820 0.40281 20.61293 -0.047453 0.016277 0.083248 5.56354 7.62423 22.03974 0.023502 -0.004271 0.066588 3.15735 5.26892 23.06612 0.047089 -0.057079 0.018338 3.25620 3.07972 19.52810 0.020982 -0.007084 -0.050657 6.76259 0.31862 23.06612 0.047089 -0.057079 0.018338 6.86144 8.03001 19.52810 0.020982 -0.007084 -0.050657 1.15340 1.37638 17.09595 -0.011907 -0.009407 -0.017514 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1.04518 19.85340 -0.076331 -0.038701 0.019012 5.31567 6.83111 21.47254 0.006864 -0.001397 0.049963 2.40150 5.20082 23.67987 0.000870 0.026542 0.003849 2.47701 3.03554 18.92975 -0.026749 -0.029908 -0.042443 6.00673 0.25053 23.67987 0.000870 0.026542 0.003849 6.08225 7.98583 18.92975 -0.026749 -0.029908 -0.042443 0.32008 -0.03899 23.55392 0.044688 -0.020788 0.058457 0.46369 7.78016 19.01317 -0.000242 -0.005001 -0.026035 3.92531 4.91131 23.55392 0.044688 -0.020788 0.058457 4.06893 2.82986 19.01317 -0.000242 -0.005001 -0.026035 ----------------------------------------------------------------------------------- total drift: 0.067488 0.046998 -0.076706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1855185282 eV energy without entropy= -504.1640635508 energy(sigma->0) = -504.17479104 d Force = 0.1696639E-01[ 0.122E-01, 0.218E-01] d Energy = 0.1700278E-01-0.364E-04 d Force = 0.6447930E+00[ 0.647E+00, 0.643E+00] d Ewald = 0.6448263E+00-0.333E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017003 1 .order -0.016966 -0.021761 -0.012172 (g-gl).g = 0.601E-01 g.g = 0.756E-01 gl.gl = 0.111E+00 g(Force) = 0.756E-01 g(Stress)= 0.000E+00 ortho = 0.136E-01 gamma = 0.54198 trial = 0.26244 opt step = 0.59556 (harmonic = 0.59556) maximal distance =0.00968203 next E = -504.193207 (d E = -0.02469) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2515925E-02 (-0.3412895E+00) number of electron 319.9999982 magnetization augmentation part 24.2838861 magnetization free energy = -0.499040830298E+03 energy without entropy= -0.499019379288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6170872E-02 (-0.7621004E-02) number of electron 319.9999982 magnetization augmentation part 24.2878591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0159 1.0159 free energy = -0.499047001170E+03 energy without entropy= -0.499025694878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9110800E-04 (-0.5911021E-03) number of electron 319.9999982 magnetization augmentation part 24.2789145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8065 1.0760 0.5371 free energy = -0.499046910062E+03 energy without entropy= -0.499025706803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2363651E-02 (-0.4049988E-02) number of electron 319.9999982 magnetization augmentation part 24.2857713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8958 1.5574 0.9776 0.1523 free energy = -0.499049273714E+03 energy without entropy= -0.499029727453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1549150E-02 (-0.1381408E-02) number of electron 319.9999982 magnetization augmentation part 24.3061693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 1.9603 1.0298 0.2295 0.1589 free energy = -0.499047724564E+03 energy without entropy= -0.499028902936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1593470E-02 (-0.2041177E-03) number of electron 319.9999982 magnetization augmentation part 24.2832330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 2.3393 0.9821 0.9821 0.1523 0.2205 free energy = -0.499046131093E+03 energy without entropy= -0.499024640904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2717726E-04 (-0.7393396E-04) number of electron 319.9999982 magnetization augmentation part 24.2845121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 2.4458 0.9664 0.9664 0.5972 0.2235 0.1517 free energy = -0.499046103916E+03 energy without entropy= -0.499024612190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1106809E-04 (-0.4504900E-05) number of electron 319.9999982 magnetization augmentation part 24.2849249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0242 2.4992 1.1517 1.1517 0.9962 0.9962 0.2231 0.1518 free energy = -0.499046092848E+03 energy without entropy= -0.499024622465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2587785E-05 (-0.1653547E-05) number of electron 319.9999982 magnetization augmentation part 24.2849249 magnetization free energy = -0.499046090260E+03 energy without entropy= -0.499024625867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5233 2 -41.5233 3 -44.5213 4 -44.5213 5 -99.8765 6 -96.0858 7 -99.8765 8 -96.0862 9 -79.6187 10 -75.8218 11 -79.6186 12 -75.8210 13 -79.8052 14 -75.4594 15 -79.8052 16 -75.4603 17 -79.1788 18 -76.2137 19 -79.1788 20 -76.2137 21 -79.6605 22 -76.0196 23 -79.6606 24 -76.0205 25 -78.4320 26 -77.0449 27 -78.4319 28 -77.0449 29 -78.6939 30 -76.5805 31 -78.6939 32 -76.5805 33 -77.3324 34 -77.4792 35 -77.3325 36 -77.4791 37 -80.5423 38 -80.9628 39 -80.5423 40 -80.9628 41 -80.2975 42 -80.9126 43 -80.2975 44 -80.9126 45 -81.7387 46 -79.8930 47 -81.7387 48 -79.8930 49 -42.3394 50 -39.7593 51 -42.3394 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0.397E+01 -.271E-03 -.233E-04 -.527E-03 ----------------------------------------------------------------------------------------------- -.459E+01 0.796E+02 0.728E+02 0.398E-12 -.107E-13 0.167E-12 0.460E+01 -.795E+02 -.725E+02 0.118E-01 -.115E-01 -.368E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09506 -0.10301 15.11189 0.038441 0.010955 0.009390 3.51018 4.84729 15.11189 0.038441 0.010955 0.009390 6.78149 9.12223 21.19185 0.038233 0.021116 -0.043164 3.17625 4.17194 21.19185 0.038233 0.021116 -0.043164 3.15010 8.06060 18.82915 0.158238 0.252816 -0.093237 3.87497 1.71648 12.52526 0.063656 -0.052330 0.014527 6.75534 3.11030 18.82915 0.158238 0.252816 -0.093237 0.26974 6.66677 12.52526 0.063656 -0.052330 0.014527 0.79417 2.29042 18.75276 -0.051800 -0.013443 -0.045029 6.44296 7.70669 12.37606 -0.093997 0.075447 -0.036668 4.39940 7.24071 18.75276 -0.051800 -0.013443 -0.045029 2.83772 2.75640 12.37606 -0.093997 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0.000505 -0.017215 0.013661 0.22498 7.14698 15.08654 0.012534 -0.008870 0.049055 0.24875 2.48483 14.59320 -0.018998 -0.022191 -0.004174 3.83022 2.19668 15.08654 0.012534 -0.008870 0.049055 3.85399 7.43512 14.59320 -0.018998 -0.022191 -0.004174 0.95417 1.10934 19.79531 -0.016319 0.084353 -0.034593 0.97019 7.13769 22.19094 0.004982 -0.118872 -0.084809 4.55940 6.05963 19.79531 -0.016319 0.084353 -0.034593 4.57543 2.18740 22.19094 0.004982 -0.118872 -0.084809 1.91045 9.84667 20.38137 0.042900 0.041620 -0.055986 1.96720 8.08688 21.45815 0.253349 0.072340 -0.178757 5.51569 4.89637 20.38137 0.042900 0.041620 -0.055986 5.57244 3.13658 21.45815 0.253349 0.072340 -0.178757 0.80575 4.82580 20.39074 0.005410 -0.025365 0.057830 1.14757 2.87084 22.54330 -0.057035 0.031411 0.017154 4.41098 -0.12449 20.39074 0.005410 -0.025365 0.057830 4.75281 7.82113 22.54330 -0.057035 0.031411 0.017154 1.78105 5.99511 19.85523 -0.090135 -0.056993 0.030750 1.71002 1.88068 21.47577 0.022675 0.037758 0.075430 5.38629 1.04481 19.85523 -0.090135 -0.056993 0.030750 5.31526 6.83097 21.47577 0.022675 0.037758 0.075430 2.40397 5.20306 23.68070 -0.039950 0.026790 0.022207 2.47846 3.03471 18.92779 -0.092731 -0.035855 -0.104690 6.00921 0.25276 23.68070 -0.039950 0.026790 0.022207 6.08369 7.98501 18.92779 -0.092731 -0.035855 -0.104690 0.31936 -0.04135 23.55782 0.075324 -0.028073 0.062309 0.46136 7.78007 19.01315 0.146549 -0.050188 -0.138329 3.92459 4.90895 23.55782 0.075324 -0.028073 0.062309 4.06659 2.82978 19.01315 0.146549 -0.050188 -0.138329 ----------------------------------------------------------------------------------- total drift: 0.019568 0.055151 -0.023189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1930345487 eV energy without entropy= -504.1715701560 energy(sigma->0) = -504.18230235 d Force = 0.7511423E-02[-0.427E-03, 0.154E-01] d Energy = 0.7516021E-02-0.460E-05 d Force = 0.8231834E+00[ 0.826E+00, 0.821E+00] d Ewald = 0.8232515E+00-0.680E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9782365E-02 (-0.2268984E+00) number of electron 319.9999988 magnetization augmentation part 24.2767750 magnetization free energy = -0.499055875213E+03 energy without entropy= -0.499034348595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4722757E-02 (-0.4848745E-02) number of electron 319.9999988 magnetization augmentation part 24.2957627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 0.8125 free energy = -0.499060597970E+03 energy without entropy= -0.499040603880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1042700E-02 (-0.4051066E-03) number of electron 319.9999988 magnetization augmentation part 24.2680622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 1.3222 0.4276 free energy = -0.499061640669E+03 energy without entropy= -0.499040416179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2142906E-02 (-0.5329453E-03) number of electron 319.9999988 magnetization augmentation part 24.2819760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 2.0968 0.9089 0.3962 free energy = -0.499059497764E+03 energy without entropy= -0.499038058264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2054774E-02 (-0.1189087E-02) number of electron 319.9999988 magnetization augmentation part 24.2857656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 2.2488 0.9340 0.3906 0.1526 free energy = -0.499061552538E+03 energy without entropy= -0.499041691078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1882300E-02 (-0.7525320E-03) number of electron 319.9999988 magnetization augmentation part 24.2874162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 2.2590 0.7786 0.7786 0.4538 0.1528 free energy = -0.499059670238E+03 energy without entropy= -0.499038740831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1290169E-03 (-0.2662166E-04) number of electron 319.9999988 magnetization augmentation part 24.2791658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 2.5380 1.1045 1.1045 0.5062 0.5062 0.1530 free energy = -0.499059541221E+03 energy without entropy= -0.499038026652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3167618E-04 (-0.6851605E-05) number of electron 319.9999988 magnetization augmentation part 24.2824980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 2.5230 1.1734 1.1734 0.6202 0.5183 0.5183 0.1530 free energy = -0.499059509545E+03 energy without entropy= -0.499038136590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9422074E-06 (-0.9678850E-06) number of electron 319.9999988 magnetization augmentation part 24.2824980 magnetization free energy = -0.499059510487E+03 energy without entropy= -0.499038069004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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----------------------------------------------------------------------------------- -0.09522 -0.10293 15.11045 0.044380 0.015765 0.016851 3.51002 4.84737 15.11045 0.044380 0.015765 0.016851 6.78213 9.12225 21.19111 0.042022 0.016044 -0.039375 3.17689 4.17195 21.19111 0.042022 0.016044 -0.039375 3.15054 8.06279 18.82944 0.105655 0.112409 -0.042552 3.87525 1.71532 12.52458 0.024707 -0.054921 0.030353 6.75578 3.11250 18.82944 0.105655 0.112409 -0.042552 0.27002 6.66561 12.52458 0.024707 -0.054921 0.030353 0.79213 2.29160 18.75027 0.019531 -0.050816 -0.034045 6.44161 7.70669 12.37450 -0.019205 0.013888 -0.028453 4.39737 7.24190 18.75027 0.019531 -0.050816 -0.034045 2.83638 2.75640 12.37450 -0.019205 0.013888 -0.028453 3.08811 8.66098 20.24828 0.030572 0.004856 0.031727 3.83133 0.68063 11.51650 0.006269 0.048133 0.030233 6.69335 3.71068 20.24828 0.030572 0.004856 0.031727 0.22609 5.63093 11.51650 0.006269 0.048133 0.030233 3.16189 9.13666 17.85935 -0.056126 0.055462 -0.030159 3.65627 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0.013063 -0.003079 1.12676 0.53218 20.61206 -0.031713 0.028330 -0.030353 1.20264 8.07788 22.08620 -0.144834 0.023021 0.119868 4.73200 5.48248 20.61206 -0.031713 0.028330 -0.030353 4.80788 3.12758 22.08620 -0.144834 0.023021 0.119868 1.62000 5.35660 20.62100 -0.032120 0.001873 0.058029 1.95848 2.67503 22.04815 -0.012967 -0.038938 0.028799 5.22523 0.40630 20.62100 -0.032120 0.001873 0.058029 5.56371 7.62532 22.04815 -0.012967 -0.038938 0.028799 3.16230 5.26707 23.06900 0.043480 -0.060228 0.019712 3.25635 3.07699 19.52242 -0.092550 0.065756 0.121179 6.76753 0.31677 23.06900 0.043480 -0.060228 0.019712 6.86158 8.02729 19.52242 -0.092550 0.065756 0.121179 1.15107 1.37595 17.09582 -0.019725 -0.006483 -0.035135 5.69455 8.47387 13.51073 -0.029618 0.021935 0.010851 4.75631 6.32625 17.09582 -0.019725 -0.006483 -0.035135 2.08931 3.52357 13.51073 -0.029618 0.021935 0.010851 2.08516 0.20109 16.69772 -0.048009 0.004362 -0.008317 4.71435 9.69568 14.05649 0.025114 -0.070974 0.036509 5.69039 5.15138 16.69772 -0.048009 0.004362 -0.008317 1.10911 4.74539 14.05649 0.025114 -0.070974 0.036509 1.42028 4.52651 16.62259 0.024610 -0.009536 -0.031030 5.73059 5.29221 13.71741 0.001481 -0.046670 0.020123 5.02552 9.47681 16.62259 0.024610 -0.009536 -0.031030 2.12536 0.34191 13.71741 0.001481 -0.046670 0.020123 2.04848 5.78223 17.28010 -0.037225 0.053288 -0.016675 4.99406 4.02114 13.05398 0.020360 0.026926 0.048701 5.65371 0.83193 17.28010 -0.037225 0.053288 -0.016675 1.38883 8.97143 13.05398 0.020360 0.026926 0.048701 1.52652 7.78758 15.59667 -0.018856 -0.060689 -0.086866 6.10829 2.07204 13.83889 0.007868 -0.014064 0.009449 5.13176 2.83729 15.59667 -0.018856 -0.060689 -0.086866 2.50306 7.02233 13.83889 0.007868 -0.014064 0.009449 0.22219 7.14647 15.08867 0.028007 0.006226 0.058675 0.24849 2.48547 14.59214 -0.012239 -0.018272 -0.007357 3.82743 2.19617 15.08867 0.028007 0.006226 0.058675 3.85372 7.43577 14.59214 -0.012239 -0.018272 -0.007357 0.95426 1.11219 19.79466 -0.011380 0.071063 -0.013634 0.97465 7.13680 22.18253 -0.021264 -0.181685 -0.069268 4.55950 6.06249 19.79466 -0.011380 0.071063 -0.013634 4.57988 2.18650 22.18253 -0.021264 -0.181685 -0.069268 1.91134 9.84928 20.38059 0.033569 0.047992 -0.050862 1.96808 8.08697 21.45129 0.227125 0.088707 -0.149500 5.51657 4.89898 20.38059 0.033569 0.047992 -0.050862 5.57332 3.13668 21.45129 0.227125 0.088707 -0.149500 0.80652 4.82333 20.39471 0.005808 -0.014075 0.056824 1.14542 2.87244 22.54458 -0.017253 0.024922 -0.004917 4.41176 -0.12696 20.39471 0.005808 -0.014075 0.056824 4.75066 7.82274 22.54458 -0.017253 0.024922 -0.004917 1.77935 5.99405 19.85713 -0.089621 -0.048951 0.027404 1.70999 1.88107 21.47940 0.025626 0.038212 0.073042 5.38458 1.04375 19.85713 -0.089621 -0.048951 0.027404 5.31523 6.83136 21.47940 0.025626 0.038212 0.073042 2.40545 5.20523 23.68168 -0.023689 0.029987 0.001416 2.47839 3.03357 18.92480 -0.079313 -0.031294 -0.086388 6.01068 0.25493 23.68168 -0.023689 0.029987 0.001416 6.08362 7.98386 18.92480 -0.079313 -0.031294 -0.086388 0.31978 -0.04363 23.56181 0.076982 -0.028032 0.054555 0.46143 7.77933 19.01127 0.135299 -0.042564 -0.120510 3.92502 4.90666 23.56181 0.076982 -0.028032 0.054555 4.06666 2.82903 19.01127 0.135299 -0.042564 -0.120510 ----------------------------------------------------------------------------------- total drift: 0.022805 0.033113 -0.058996 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2063752061 eV energy without entropy= -504.1849337226 energy(sigma->0) = -504.19565446 d Force = 0.1334916E-01[ 0.103E-01, 0.164E-01] d Energy = 0.1334066E-01 0.851E-05 d Force = 0.9422211E+01[ 0.944E+01, 0.941E+01] d Ewald = 0.9422208E+01 0.246E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013341 1 .order -0.013349 -0.016436 -0.010262 (g-gl).g = 0.735E-01 g.g = 0.604E-01 gl.gl = 0.756E-01 g(Force) = 0.604E-01 g(Stress)= 0.000E+00 ortho =-0.128E-02 gamma = 0.97227 trial = 0.27765 opt step = 0.73915 (harmonic = 0.73915) maximal distance =0.01283224 next E = -504.214912 (d E = -0.02188) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6770067E-03 (-0.6267670E+00) number of electron 319.9999996 magnetization augmentation part 24.2669877 magnetization free energy = -0.499058832539E+03 energy without entropy= -0.499037291825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1364437E-01 (-0.1343230E-01) number of electron 319.9999996 magnetization augmentation part 24.3042075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7476 0.7476 free energy = -0.499072476905E+03 energy without entropy= -0.499055593127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2032746E-02 (-0.1215283E-02) number of electron 319.9999996 magnetization augmentation part 24.2575027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 1.3228 0.4209 free energy = -0.499074509651E+03 energy without entropy= -0.499053374499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4917046E-02 (-0.6074971E-03) number of electron 319.9999996 magnetization augmentation part 24.2680945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 2.0966 0.8622 0.4513 free energy = -0.499069592605E+03 energy without entropy= -0.499048167770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.5599278E-02 (-0.3695656E-02) number of electron 319.9999996 magnetization augmentation part 24.2884539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 2.3239 0.9144 0.4154 0.2375 free energy = -0.499075191883E+03 energy without entropy= -0.499057104993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4524363E-02 (-0.1082580E-02) number of electron 319.9999996 magnetization augmentation part 24.2969983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 2.2346 0.8978 0.4783 0.4783 0.2470 free energy = -0.499070667521E+03 energy without entropy= -0.499052731204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1636329E-02 (-0.1423807E-03) number of electron 319.9999996 magnetization augmentation part 24.2695613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 2.3741 0.9354 0.9354 0.4559 0.4559 0.2380 free energy = -0.499069031192E+03 energy without entropy= -0.499047486418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1501052E-03 (-0.5620116E-04) number of electron 319.9999996 magnetization augmentation part 24.2738854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 2.5332 1.1463 1.1463 0.5878 0.4514 0.4514 0.2338 free energy = -0.499068881087E+03 energy without entropy= -0.499047434589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2640464E-04 (-0.1512269E-04) number of electron 319.9999996 magnetization augmentation part 24.2742548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 2.4556 1.3351 1.3351 0.8650 0.7350 0.4557 0.4557 0.2335 free energy = -0.499068854682E+03 energy without entropy= -0.499047443080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1236182E-04 (-0.1352460E-04) number of electron 319.9999996 magnetization augmentation part 24.2765804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 2.4926 1.7572 0.9872 0.9872 1.0031 0.5984 0.4536 0.4536 0.2333 free energy = -0.499068842320E+03 energy without entropy= -0.499047599013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5154296E-05 (-0.1651684E-04) number of electron 319.9999996 magnetization augmentation part 24.2762489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 2.4935 1.7950 1.0225 1.0225 1.0381 0.8403 0.5809 0.4515 0.4515 0.2333 free energy = -0.499068837166E+03 energy without entropy= -0.499047572495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1213335E-05 (-0.4113723E-05) number of electron 319.9999996 magnetization augmentation part 24.2762489 magnetization free energy = -0.499068835952E+03 energy without entropy= -0.499047543216E+03 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0.723E+02 -.135E-12 0.394E-12 0.285E-11 0.193E+01 -.819E+02 -.722E+02 -.318E-03 0.499E-03 -.142E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09549 -0.10279 15.10807 0.052421 0.024531 0.029635 3.50975 4.84750 15.10807 0.052421 0.024531 0.029635 6.78320 9.12227 21.18989 0.046916 0.007909 -0.032984 3.17797 4.17198 21.18989 0.046916 0.007909 -0.032984 3.15128 8.06644 18.82992 0.016914 -0.130508 0.047251 3.87573 1.71339 12.52345 -0.040770 -0.063462 0.044956 6.75651 3.11614 18.82992 0.016914 -0.130508 0.047251 0.27049 6.66369 12.52345 -0.040770 -0.063462 0.044956 0.78875 2.29356 18.74615 0.130857 -0.103403 -0.017895 6.43937 7.70670 12.37191 0.104255 -0.088189 -0.009220 4.39399 7.24386 18.74615 0.130857 -0.103403 -0.017895 2.83413 2.75640 12.37191 0.104255 -0.088189 -0.009220 3.09049 8.65778 20.24838 0.028471 0.056404 0.138505 3.83108 0.67566 11.51565 0.022246 0.159754 0.122632 6.69573 3.70749 20.24838 0.028471 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1.94998 14.71982 0.013338 -0.009564 0.022836 4.16123 2.90264 15.75105 -0.229462 0.026368 0.048897 3.03917 6.90027 14.71982 0.013338 -0.009564 0.022836 1.12772 0.53539 20.61177 -0.030771 0.041186 -0.079150 1.20554 8.07610 22.07995 -0.065175 0.096859 0.053477 4.73296 5.48569 20.61177 -0.030771 0.041186 -0.079150 4.81078 3.12580 22.07995 -0.065175 0.096859 0.053477 1.61738 5.35943 20.62786 -0.027612 -0.017365 0.042691 1.95894 2.67523 22.05470 -0.081722 -0.025123 0.054374 5.22262 0.40914 20.62786 -0.027612 -0.017365 0.042691 5.56417 7.62552 22.05470 -0.081722 -0.025123 0.054374 3.16674 5.26504 23.07105 0.003026 -0.070741 0.065494 3.25533 3.07584 19.52001 -0.094416 0.058669 0.083085 6.77197 0.31474 23.07105 0.003026 -0.070741 0.065494 6.86057 8.02613 19.52001 -0.094416 0.058669 0.083085 1.14923 1.37525 17.09497 -0.037385 0.033813 0.005782 5.69605 8.47464 13.50631 -0.046305 0.022039 0.063723 4.75446 6.32555 17.09497 -0.037385 0.033813 0.005782 2.09081 3.52435 13.50631 -0.046305 0.022039 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3.03166 18.91983 -0.056782 -0.023739 -0.056844 6.01313 0.25854 23.68330 0.008213 0.035111 -0.036803 6.08351 7.98196 18.91983 -0.056782 -0.023739 -0.056844 0.32049 -0.04744 23.56844 0.076953 -0.027234 0.037835 0.46155 7.77810 19.00816 0.117245 -0.030312 -0.092560 3.92573 4.90286 23.56844 0.076953 -0.027234 0.037835 4.06678 2.82780 19.00816 0.117245 -0.030312 -0.092560 ----------------------------------------------------------------------------------- total drift: 0.008298 0.022552 -0.012795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2155115751 eV energy without entropy= -504.1942188386 energy(sigma->0) = -504.20486521 d Force = 0.8991579E-02[ 0.926E-03, 0.171E-01] d Energy = 0.9136369E-02-0.145E-03 d Force = 0.1572876E+02[ 0.158E+02, 0.157E+02] d Ewald = 0.1572875E+02 0.654E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1323579E-01 (-0.2393552E+00) number of electron 320.0000001 magnetization augmentation part 24.2667978 magnetization free energy = -0.499082072955E+03 energy without entropy= -0.499060908919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4327461E-02 (-0.4860916E-02) number of electron 320.0000001 magnetization augmentation part 24.2640924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 free energy = -0.499086400415E+03 energy without entropy= -0.499064914554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2947933E-03 (-0.1583191E-03) number of electron 320.0000001 magnetization augmentation part 24.2827716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7697 1.1159 0.4235 free energy = -0.499086695209E+03 energy without entropy= -0.499067256764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3982474E-03 (-0.1749326E-03) number of electron 320.0000001 magnetization augmentation part 24.2601433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 1.8132 0.9677 0.2213 free energy = -0.499086296961E+03 energy without entropy= -0.499064770913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5906392E-03 (-0.8158653E-03) number of electron 320.0000001 magnetization augmentation part 24.2630885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8241 1.9587 0.9793 0.2207 0.1378 free energy = -0.499086887600E+03 energy without entropy= -0.499066106895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.9876092E-03 (-0.4383536E-03) number of electron 320.0000001 magnetization augmentation part 24.2662247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 2.3646 1.0022 1.0022 0.2310 0.1295 free energy = -0.499085899991E+03 energy without entropy= -0.499064531246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1152056E-04 (-0.8110059E-05) number of electron 320.0000001 magnetization augmentation part 24.2687543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9956 2.4686 1.1531 1.1531 0.8372 0.2321 0.1297 free energy = -0.499085888471E+03 energy without entropy= -0.499064691537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1444925E-05 (-0.1444630E-05) number of electron 320.0000001 magnetization augmentation part 24.2687543 magnetization free energy = -0.499085887026E+03 energy without entropy= -0.499064664600E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5389 2 -41.5389 3 -44.5521 4 -44.5521 5 -99.8701 6 -96.0899 7 -99.8701 8 -96.0899 9 -79.6239 10 -75.8076 11 -79.6239 12 -75.8076 13 -79.8373 14 -75.4649 15 -79.8373 16 -75.4647 17 -79.1928 18 -76.1939 19 -79.1928 20 -76.1939 21 -79.6228 22 -76.0232 23 -79.6228 24 -76.0233 25 -78.4131 26 -77.0321 27 -78.4131 28 -77.0320 29 -78.6923 30 -76.5580 31 -78.6923 32 -76.5580 33 -77.3452 34 -77.4527 35 -77.3451 36 -77.4528 37 -80.5541 38 -80.9157 39 -80.5541 40 -80.9157 41 -80.3504 42 -80.9095 43 -80.3504 44 -80.9095 45 -81.7335 46 -79.8784 47 -81.7335 48 -79.8784 49 -42.3454 50 -39.7163 51 -42.3454 52 -39.7162 53 -42.1885 54 -40.0124 55 -42.1885 56 -40.0124 57 -42.4312 58 -39.8185 59 -42.4312 60 -39.8186 61 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----------------------------------------------------------------------------------------------- -.751E+00 0.816E+02 0.725E+02 -.618E-12 -.508E-12 -.251E-11 0.804E+00 -.815E+02 -.729E+02 -.301E-01 0.326E-02 0.407E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09499 -0.10241 15.10701 0.052049 0.025264 0.029661 3.51024 4.84789 15.10701 0.052049 0.025264 0.029661 6.78443 9.12239 21.18875 0.047289 0.003284 -0.011744 3.17919 4.17209 21.18875 0.047289 0.003284 -0.011744 3.15193 8.06699 18.83079 -0.018919 -0.018556 -0.071626 3.87550 1.71145 12.52334 -0.055829 0.003050 0.095264 6.75717 3.11669 18.83079 -0.018919 -0.018556 -0.071626 0.27026 6.66175 12.52334 -0.055829 0.003050 0.095264 0.78837 2.29345 18.74346 0.125504 -0.094684 -0.017916 6.43933 7.70560 12.37025 0.126404 -0.103834 -0.002414 4.39360 7.24374 18.74346 0.125504 -0.094684 -0.017916 2.83410 2.75531 12.37025 0.126404 -0.103834 -0.002414 3.09227 8.65658 20.25017 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9.76261 13.65113 -0.016343 0.027233 -0.005984 0.55386 7.85382 15.75178 -0.097859 0.014412 0.035684 6.64468 1.95041 14.72012 -0.007139 -0.019102 0.034808 4.15909 2.90352 15.75178 -0.097859 0.014412 0.035684 3.03944 6.90071 14.72012 -0.007139 -0.019102 0.034808 1.12792 0.53783 20.61061 -0.012868 0.018834 -0.075724 1.20646 8.07624 22.07688 0.038375 -0.062577 -0.048789 4.73315 5.48812 20.61061 -0.012868 0.018834 -0.075724 4.81170 3.12595 22.07688 0.038375 -0.062577 -0.048789 1.61548 5.36091 20.63249 -0.012625 -0.013059 0.037609 1.95819 2.67503 22.05930 -0.033714 -0.000369 0.036235 5.22071 0.41062 20.63249 -0.012625 -0.013059 0.037609 5.56343 7.62533 22.05930 -0.033714 -0.000369 0.036235 3.16942 5.26294 23.07309 0.028653 -0.073868 0.063337 3.25354 3.07588 19.51961 -0.001021 0.011765 -0.047657 6.77466 0.31265 23.07309 0.028653 -0.073868 0.063337 6.85878 8.02618 19.51961 -0.001021 0.011765 -0.047657 1.14766 1.37525 17.09454 -0.035325 0.034174 0.005840 5.69637 8.47538 13.50447 -0.042174 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15.09523 0.035302 0.022793 0.056933 0.24778 2.48704 14.58913 0.010500 -0.005360 -0.015329 3.82071 2.19520 15.09523 0.035302 0.022793 0.056933 3.85301 7.43733 14.58913 0.010500 -0.005360 -0.015329 0.95449 1.12039 19.79317 0.002612 0.041531 0.020554 0.98568 7.13087 22.15961 -0.037528 -0.136079 -0.054412 4.55972 6.07069 19.79317 0.002612 0.041531 0.020554 4.59091 2.18058 22.15961 -0.037528 -0.136079 -0.054412 1.91391 9.85694 20.37799 -0.003875 0.073984 -0.037477 1.97273 8.08867 21.43182 0.059171 0.127429 0.011247 5.51914 4.90664 20.37799 -0.003875 0.073984 -0.037477 5.57796 3.13838 21.43182 0.059171 0.127429 0.011247 0.80867 4.81685 20.40590 -0.005031 0.006205 0.051720 1.14033 2.87686 22.54743 0.014909 0.020517 -0.020346 4.41391 -0.13344 20.40590 -0.005031 0.006205 0.051720 4.74557 7.82715 22.54743 0.014909 0.020517 -0.020346 1.77371 5.99077 19.86244 -0.087026 -0.034557 0.026537 1.71029 1.88259 21.48988 0.021698 0.017497 0.051338 5.37895 1.04048 19.86244 -0.087026 -0.034557 0.026537 5.31552 6.83289 21.48988 0.021698 0.017497 0.051338 2.40946 5.21142 23.68381 0.000783 0.032913 -0.027906 2.47750 3.03023 18.91616 -0.018341 -0.013693 -0.013036 6.01469 0.26113 23.68381 0.000783 0.032913 -0.027906 6.08273 7.98052 18.91616 -0.018341 -0.013693 -0.013036 0.32187 -0.05005 23.57288 0.056106 -0.022012 0.024256 0.46308 7.77698 19.00514 -0.005282 0.013061 0.002400 3.92711 4.90024 23.57288 0.056106 -0.022012 0.024256 4.06831 2.82669 19.00514 -0.005282 0.013061 0.002400 ----------------------------------------------------------------------------------- total drift: 0.023152 0.019860 -0.039757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2323549971 eV energy without entropy= -504.2111325718 energy(sigma->0) = -504.22174378 d Force = 0.1686630E-01[ 0.125E-01, 0.212E-01] d Energy = 0.1684342E-01 0.229E-04 d Force = 0.1719355E+02[ 0.172E+02, 0.172E+02] d Ewald = 0.1719357E+02-0.207E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016843 1 .order -0.016866 -0.021217 -0.012516 (g-gl).g = 0.644E-01 g.g = 0.799E-01 gl.gl = 0.604E-01 g(Force) = 0.799E-01 g(Stress)= 0.000E+00 ortho = 0.201E-02 gamma = 1.06627 trial = 0.25853 opt step = 0.63043 (harmonic = 0.63043) maximal distance =0.01272355 next E = -504.241380 (d E = -0.02587) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1736863E-02 (-0.4951116E+00) number of electron 320.0000008 magnetization augmentation part 24.2547379 magnetization free energy = -0.499087625333E+03 energy without entropy= -0.499066571348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8999375E-02 (-0.1012217E-01) number of electron 320.0000008 magnetization augmentation part 24.2513378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 0.9982 free energy = -0.499096624708E+03 energy without entropy= -0.499075109387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5630778E-03 (-0.2939510E-03) number of electron 320.0000008 magnetization augmentation part 24.2780003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7665 1.1064 0.4266 free energy = -0.499097187786E+03 energy without entropy= -0.499079178129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7864852E-03 (-0.2171308E-03) number of electron 320.0000008 magnetization augmentation part 24.2454920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 1.9187 0.9790 0.2273 free energy = -0.499096401301E+03 energy without entropy= -0.499074885053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5490166E-03 (-0.2556807E-03) number of electron 320.0000008 magnetization augmentation part 24.2513454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 1.9713 0.9758 0.2382 0.2382 free energy = -0.499095852284E+03 energy without entropy= -0.499074497646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7978481E-04 (-0.4844250E-03) number of electron 320.0000008 magnetization augmentation part 24.2527626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 2.3134 1.0193 1.0193 0.2356 0.1238 free energy = -0.499095772499E+03 energy without entropy= -0.499074450536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1940874E-03 (-0.7665660E-04) number of electron 320.0000008 magnetization augmentation part 24.2582396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 2.4952 1.1527 1.1527 0.8280 0.2376 0.1241 free energy = -0.499095578412E+03 energy without entropy= -0.499074538862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8635892E-05 (-0.4396003E-05) number of electron 320.0000008 magnetization augmentation part 24.2582396 magnetization free energy = -0.499095569776E+03 energy without entropy= -0.499074413328E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5564 2 -41.5564 3 -44.5627 4 -44.5627 5 -99.8933 6 -96.0815 7 -99.8933 8 -96.0820 9 -79.6569 10 -75.7923 11 -79.6570 12 -75.7925 13 -79.8715 14 -75.4646 15 -79.8715 16 -75.4642 17 -79.1890 18 -76.1843 19 -79.1890 20 -76.1846 21 -79.6455 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289612 Edisp (eV): -5.14607 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77935.02894 77890.73930-84458.99537 -150.16850 600.16381 3.34378 Hartree 82686.28296 82892.75064-76943.36108 -62.97309 289.80812 33.62335 E(xc) -1468.97270 -1470.44252 -1471.82019 -0.60804 1.60860 -0.23671 Local ************************157080.60413 194.00545 -815.15147 -50.06363 n-local -843.08956 -838.79434 -851.62602 -0.85625 3.05865 0.68852 augment 204.68804 213.52595 217.10848 1.15725 -4.92547 0.98144 Kinetic 6034.03008 6149.22024 6217.00741 18.48732 -74.17533 13.65435 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63227 -6.70932 -5.71992 0.05409 0.10092 -0.04072 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0.890E-03 -.650E+02 0.241E+02 -.228E+03 0.716E+02 -.272E+02 0.232E+03 -.654E+01 0.303E+01 -.406E+01 -.600E-03 0.416E-03 -.667E-03 -.302E+02 0.139E+02 -.163E+02 0.360E+02 -.157E+02 0.126E+02 -.602E+01 0.185E+01 0.379E+01 0.917E-04 -.124E-03 0.481E-03 -.650E+02 0.241E+02 -.228E+03 0.716E+02 -.272E+02 0.232E+03 -.654E+01 0.303E+01 -.406E+01 -.600E-03 0.415E-03 -.667E-03 -.302E+02 0.139E+02 -.163E+02 0.360E+02 -.157E+02 0.126E+02 -.602E+01 0.185E+01 0.379E+01 0.878E-04 -.137E-03 0.453E-03 ----------------------------------------------------------------------------------------------- 0.913E+00 0.810E+02 0.735E+02 0.104E-11 0.224E-12 0.539E-11 -.848E+00 -.810E+02 -.739E+02 -.427E-01 0.105E-01 0.313E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09428 -0.10185 15.10550 0.052553 0.026842 0.030038 3.51095 4.84844 15.10550 0.052553 0.026842 0.030038 6.78619 9.12255 21.18711 0.049076 -0.004007 0.019399 3.18095 4.17226 21.18711 0.049076 -0.004007 0.019399 3.15287 8.06778 18.83205 -0.069634 0.140100 -0.238359 3.87517 1.70866 12.52317 -0.075779 0.103763 0.171994 6.75810 3.11749 18.83205 -0.069634 0.140100 -0.238359 0.26994 6.65895 12.52317 -0.075779 0.103763 0.171994 0.78781 2.29328 18.73959 0.114789 -0.078673 -0.025897 6.43927 7.70402 12.36785 0.156454 -0.122201 0.007762 4.39305 7.24357 18.73959 0.114789 -0.078673 -0.025897 2.83404 2.75373 12.36785 0.156454 -0.122201 0.007762 3.09483 8.65484 20.25275 0.031919 0.039225 0.138490 3.83139 0.67328 11.51814 0.028598 0.026680 -0.009996 6.70006 3.70455 20.25275 0.031919 0.039225 0.138490 0.22616 5.62358 11.51814 0.028598 0.026680 -0.009996 3.15885 9.15226 17.87170 -0.028387 -0.011087 0.027010 3.64668 1.04993 13.93652 0.019364 0.079776 -0.109611 6.76409 4.20197 17.87170 -0.028387 -0.011087 0.027010 0.04145 6.00023 13.93652 0.019364 0.079776 -0.109611 1.97911 7.15216 18.69373 -0.059308 -0.036634 0.059844 5.23331 2.37082 12.62204 -0.134319 -0.073000 0.021883 5.58434 2.20186 18.69373 -0.059308 -0.036634 0.059844 1.62807 7.32112 12.62204 -0.134319 -0.073000 0.021883 1.38633 0.78910 16.35277 -0.072770 0.028130 -0.057089 5.37036 8.96870 14.34000 0.059286 0.055743 -0.038319 4.99157 5.73940 16.35277 -0.072770 0.028130 -0.057089 1.76513 4.01840 14.34000 0.059286 0.055743 -0.038319 2.26814 4.89877 16.93251 0.036745 0.142263 0.066683 4.86281 4.81621 13.65015 -0.037271 -0.007228 -0.003865 5.87338 -0.05153 16.93251 0.036745 0.142263 0.066683 1.25758 9.76651 13.65015 -0.037271 -0.007228 -0.003865 0.55079 7.85509 15.75284 0.086547 -0.002238 0.014284 6.64506 1.95103 14.72055 -0.034876 -0.032985 0.054877 4.15602 2.90479 15.75284 0.086547 -0.002238 0.014284 3.03983 6.90133 14.72055 -0.034876 -0.032985 0.054877 1.12819 0.54132 20.60895 0.010712 -0.004433 -0.082115 1.20778 8.07645 22.07247 0.175506 -0.280234 -0.199904 4.73343 5.49162 20.60895 0.010712 -0.004433 -0.082115 4.81302 3.12616 22.07247 0.175506 -0.280234 -0.199904 1.61274 5.36303 20.63915 0.007568 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13.72278 0.017551 0.012902 0.038548 2.03610 5.78802 17.27605 0.003342 -0.088294 -0.068356 4.99628 4.02919 13.05699 -0.007980 -0.010836 0.016172 5.64134 0.83773 17.27605 0.003342 -0.088294 -0.068356 1.39105 8.97948 13.05699 -0.007980 -0.010836 0.016172 1.52490 7.77859 15.59453 -0.151288 -0.024116 -0.060579 6.10092 2.07156 13.84349 0.020787 -0.007112 -0.025552 5.13014 2.82830 15.59453 -0.151288 -0.024116 -0.060579 2.49568 7.02186 13.84349 0.020787 -0.007112 -0.025552 0.21247 7.14532 15.09958 0.007571 0.009635 0.033371 0.24739 2.48774 14.58736 0.026546 0.003344 -0.017665 3.81770 2.19503 15.09958 0.007571 0.009635 0.033371 3.85262 7.43804 14.58736 0.026546 0.003344 -0.017665 0.95458 1.12535 19.79259 0.011110 0.030192 0.022040 0.99090 7.12449 22.14676 -0.001810 0.074476 -0.063055 4.55981 6.07565 19.79259 0.011110 0.030192 0.022040 4.59613 2.17419 22.14676 -0.001810 0.074476 -0.063055 1.91549 9.86171 20.37611 -0.035433 0.095696 -0.029104 1.97730 8.09089 21.42021 -0.110374 0.143285 0.167107 5.52073 4.91142 20.37611 -0.035433 0.095696 -0.029104 5.58253 3.14059 21.42021 -0.110374 0.143285 0.167107 0.80992 4.81342 20.41253 -0.022212 0.007274 0.048811 1.13816 2.87937 22.54848 -0.035883 0.031275 0.011993 4.41515 -0.13687 20.41253 -0.022212 0.007274 0.048811 4.74340 7.82967 22.54848 -0.035883 0.031275 0.011993 1.76968 5.98860 19.86554 -0.084593 -0.032948 0.034381 1.71079 1.88386 21.49629 0.009042 -0.014714 0.027038 5.37492 1.03830 19.86554 -0.084593 -0.032948 0.034381 5.31603 6.83415 21.49629 0.009042 -0.014714 0.027038 2.41171 5.21515 23.68455 -0.009169 0.029624 -0.015870 2.47638 3.02817 18.91087 0.036473 0.000207 0.049171 6.01694 0.26486 23.68455 -0.009169 0.029624 -0.015870 6.08161 7.97846 18.91087 0.036473 0.000207 0.049171 0.32386 -0.05381 23.57926 0.026924 -0.015291 0.004602 0.46529 7.77538 19.00081 -0.172397 0.071963 0.133140 3.92910 4.89649 23.57926 0.026924 -0.015291 0.004602 4.07052 2.82508 19.00081 -0.172397 0.071963 0.133140 ----------------------------------------------------------------------------------- total drift: 0.022331 0.071430 -0.059423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2416353758 eV energy without entropy= -504.2204789283 energy(sigma->0) = -504.23105715 d Force = 0.9259434E-02[ 0.514E-03, 0.180E-01] d Energy = 0.9280379E-02-0.209E-04 d Force = 0.2478768E+02[ 0.248E+02, 0.248E+02] d Ewald = 0.2478774E+02-0.590E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1072425E-01 (-0.3571193E+00) number of electron 320.0000012 magnetization augmentation part 24.2576973 magnetization free energy = -0.499106302658E+03 energy without entropy= -0.499085229492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6260797E-02 (-0.7449565E-02) number of electron 320.0000012 magnetization augmentation part 24.2500913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 0.8574 free energy = -0.499112563455E+03 energy without entropy= -0.499091018568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4886331E-03 (-0.2282825E-03) number of electron 320.0000012 magnetization augmentation part 24.2746748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 0.9320 0.5292 free energy = -0.499113052088E+03 energy without entropy= -0.499094548018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1511862E-03 (-0.2231754E-03) number of electron 320.0000012 magnetization augmentation part 24.2434949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 2.0005 1.0110 0.2378 free energy = -0.499112900902E+03 energy without entropy= -0.499091418464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3152365E-03 (-0.5752470E-03) number of electron 320.0000012 magnetization augmentation part 24.2493232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 2.0593 1.0065 0.2182 0.1736 free energy = -0.499112585665E+03 energy without entropy= -0.499091483696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6309840E-03 (-0.5820770E-03) number of electron 320.0000012 magnetization augmentation part 24.2509247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 2.3373 0.9370 0.9370 0.2505 0.1223 free energy = -0.499111954681E+03 energy without entropy= -0.499090446580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2604653E-03 (-0.3493643E-04) number of electron 320.0000012 magnetization augmentation part 24.2570318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 2.6064 1.0824 1.0824 0.7944 0.2517 0.1226 free energy = -0.499111694216E+03 energy without entropy= -0.499090523052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7087801E-06 (-0.6756863E-05) number of electron 320.0000012 magnetization augmentation part 24.2570318 magnetization free energy = -0.499111694925E+03 energy without entropy= -0.499090573225E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5795 2 -41.5795 3 -44.5753 4 -44.5753 5 -99.9113 6 -96.0767 7 -99.9113 8 -96.0764 9 -79.6651 10 -75.7967 11 -79.6651 12 -75.7965 13 -79.8665 14 -75.4416 15 -79.8665 16 -75.4417 17 -79.2331 18 -76.1963 19 -79.2331 20 -76.1961 21 -79.6542 22 -76.0128 23 -79.6542 24 -76.0128 25 -78.4201 26 -77.0731 27 -78.4201 28 -77.0731 29 -78.7216 30 -76.5676 31 -78.7216 32 -76.5675 33 -77.3911 34 -77.4717 35 -77.3910 36 -77.4718 37 -80.5660 38 -80.8608 39 -80.5660 40 -80.8608 41 -80.3945 42 -80.9053 43 -80.3945 44 -80.9053 45 -81.7136 46 -79.8766 47 -81.7136 48 -79.8766 49 -42.3496 50 -39.7643 51 -42.3496 52 -39.7643 53 -42.1937 54 -40.0872 55 -42.1937 56 -40.0872 57 -42.4752 58 -39.8069 59 -42.4752 60 -39.8069 61 -42.4652 62 -39.8309 63 -42.4652 64 -39.8308 65 -41.1081 66 -39.8359 67 -41.1081 68 -39.8359 69 -40.1964 70 -41.1629 71 -40.1963 72 -41.1630 73 -43.3697 74 -44.6555 75 -43.3697 76 -44.6555 77 -43.7825 78 -43.9004 79 -43.7825 80 -43.9004 81 -43.6492 82 -44.9532 83 -43.6492 84 -44.9532 85 -43.4678 86 -43.8694 87 -43.4678 88 -43.8694 89 -45.5364 90 -43.2958 91 -45.5364 92 -43.2958 93 -45.3823 94 -43.0258 95 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0.00000 0.00000 0.00000 vdW -6.63247 -6.71497 -5.72304 0.04964 0.10211 -0.04312 ------------------------------------------------------------------------------------- Total 0.47040 -3.54733 -4.18669 -1.05440 0.25239 1.83427 in kB 0.40605 -3.06207 -3.61396 -0.91016 0.21786 1.58335 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.275E-03 -.296E-03 0.385E+02 0.139E+01 -.323E+01 -.448E+02 -.179E+01 -.164E+01 0.634E+01 0.383E+00 0.489E+01 0.769E-03 0.933E-05 0.210E-02 -.650E+02 0.243E+02 -.228E+03 0.716E+02 -.273E+02 0.232E+03 -.654E+01 0.304E+01 -.409E+01 -.126E-02 0.572E-03 -.365E-03 -.303E+02 0.139E+02 -.163E+02 0.362E+02 -.157E+02 0.126E+02 -.605E+01 0.186E+01 0.380E+01 -.282E-03 -.705E-04 0.209E-02 -.650E+02 0.243E+02 -.228E+03 0.716E+02 -.273E+02 0.232E+03 -.654E+01 0.304E+01 -.409E+01 -.126E-02 0.572E-03 -.365E-03 -.303E+02 0.139E+02 -.163E+02 0.362E+02 -.157E+02 0.126E+02 -.605E+01 0.186E+01 0.380E+01 -.279E-03 -.652E-04 0.210E-02 ----------------------------------------------------------------------------------------------- 0.165E+01 0.821E+02 0.737E+02 0.753E-12 0.393E-12 -.491E-11 -.167E+01 -.821E+02 -.747E+02 -.779E-02 0.389E-02 0.937E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09313 -0.10113 15.10477 0.045932 0.026368 0.029159 3.51210 4.84917 15.10477 0.045932 0.026368 0.029159 6.78805 9.12262 21.18617 0.049775 -0.012961 0.029637 3.18282 4.17233 21.18617 0.049775 -0.012961 0.029637 3.15269 8.07006 18.83004 -0.045215 0.025775 -0.078087 3.87401 1.70791 12.52515 -0.017737 -0.005423 0.059699 6.75793 3.11977 18.83004 -0.045215 0.025775 -0.078087 0.26878 6.65821 12.52515 -0.017737 -0.005423 0.059699 0.78881 2.29220 18.73649 0.014946 0.017018 -0.045841 6.44114 7.70139 12.36623 0.056654 -0.024241 0.023942 4.39404 7.24249 18.73649 0.014946 0.017018 -0.045841 2.83591 2.75110 12.36623 0.056654 -0.024241 0.023942 3.09705 8.65407 20.25629 0.049239 0.012743 0.016889 3.83188 0.67260 11.51908 0.027639 0.032505 0.003277 6.70229 3.70378 20.25629 0.049239 0.012743 0.016889 0.22664 5.62289 11.51908 0.027639 0.032505 0.003277 3.15746 9.15753 17.87387 -0.023662 -0.031250 0.016335 3.64445 1.04864 13.93502 0.010860 0.063904 -0.022224 6.76269 4.20723 17.87387 -0.023662 -0.031250 0.016335 0.03922 5.99894 13.93502 0.010860 0.063904 -0.022224 1.97776 7.15319 18.69425 0.002083 0.017557 0.045138 5.23171 2.36807 12.62399 -0.080294 -0.035090 0.051592 5.58300 2.20289 18.69425 0.002083 0.017557 0.045138 1.62648 7.31836 12.62399 -0.080294 -0.035090 0.051592 1.38758 0.79077 16.35184 -0.028886 -0.011180 -0.022053 5.36956 8.96618 14.33790 0.099520 0.046354 0.030857 4.99282 5.74107 16.35184 -0.028886 -0.011180 -0.022053 1.76433 4.01588 14.33790 0.099520 0.046354 0.030857 2.26759 4.90005 16.93475 0.012733 0.074511 0.017984 4.86263 4.81893 13.64940 -0.019288 -0.010081 0.001182 5.87282 -0.05024 16.93475 0.012733 0.074511 0.017984 1.25740 9.76923 13.64940 -0.019288 -0.010081 0.001182 0.54963 7.85598 15.75378 0.104375 -0.019517 0.009330 6.64492 1.95108 14.72153 -0.022222 -0.010204 0.042329 4.15487 2.90568 15.75378 0.104375 -0.019517 0.009330 3.03968 6.90137 14.72153 -0.022222 -0.010204 0.042329 1.12852 0.54378 20.60675 -0.010137 -0.017005 -0.042007 1.21088 8.07319 22.06686 0.133132 -0.247923 -0.175014 4.73376 5.49408 20.60675 -0.010137 -0.017005 -0.042007 4.81611 3.12289 22.06686 0.133132 -0.247923 -0.175014 1.61086 5.36442 20.64423 0.022651 -0.023305 0.013547 1.95676 2.67498 22.07082 0.049813 0.048291 0.002731 5.21609 0.41412 20.64423 0.022651 -0.023305 0.013547 5.56200 7.62528 22.07082 0.049813 0.048291 0.002731 3.17693 5.25678 23.07884 0.057569 -0.068062 0.019122 3.25057 3.07531 19.51574 0.076880 -0.033033 -0.190337 6.78216 0.30649 23.07884 0.057569 -0.068062 0.019122 6.85581 8.02560 19.51574 0.076880 -0.033033 -0.190337 1.14339 1.37567 17.09353 -0.027025 0.024548 -0.006249 5.69671 8.47675 13.49978 -0.029439 -0.053259 -0.042072 4.74863 6.32596 17.09353 -0.027025 0.024548 -0.006249 2.09148 3.52646 13.49978 -0.029439 -0.053259 -0.042072 2.07361 0.19591 16.71197 0.017712 -0.031343 0.010199 4.71344 9.68575 14.06498 -0.051994 -0.026160 -0.039606 5.67884 5.14621 16.71197 0.017712 -0.031343 0.010199 1.10821 4.73546 14.06498 -0.051994 -0.026160 -0.039606 1.42883 4.52669 16.60345 -0.013943 -0.026299 -0.023327 5.74299 5.28579 13.72474 0.000789 0.018339 0.037013 5.03407 9.47699 16.60345 -0.013943 -0.026299 -0.023327 2.13776 0.33550 13.72474 0.000789 0.018339 0.037013 2.03280 5.78895 17.27421 -0.007680 -0.043010 -0.049077 4.99681 4.03116 13.05814 -0.014446 -0.023326 0.003126 5.63803 0.83866 17.27421 -0.007680 -0.043010 -0.049077 1.39158 8.98145 13.05814 -0.014446 -0.023326 0.003126 1.52320 7.77568 15.59266 -0.144238 -0.008991 -0.051295 6.09942 2.07131 13.84434 0.020711 -0.010259 -0.027194 5.12843 2.82539 15.59266 -0.144238 -0.008991 -0.051295 2.49418 7.02161 13.84434 0.020711 -0.010259 -0.027194 0.21040 7.14531 15.10311 -0.013048 0.007074 0.022591 0.24743 2.48829 14.58587 0.003072 -0.015163 -0.009724 3.81564 2.19502 15.10311 -0.013048 0.007074 0.022591 3.85267 7.43859 14.58587 0.003072 -0.015163 -0.009724 0.95478 1.12929 19.79245 0.008436 0.041124 -0.001318 0.99463 7.12080 22.13675 0.008664 0.071203 -0.069750 4.56001 6.07958 19.79245 0.008436 0.041124 -0.001318 4.59986 2.17051 22.13675 0.008664 0.071203 -0.069750 1.91620 9.86632 20.37439 -0.014801 0.079150 -0.033480 1.97924 8.09423 21.41389 -0.087029 0.123946 0.154397 5.52144 4.91602 20.37439 -0.014801 0.079150 -0.033480 5.58447 3.14393 21.41389 -0.087029 0.123946 0.154397 0.81054 4.81104 20.41789 -0.040178 -0.000814 0.050143 1.13616 2.88156 22.54939 -0.043049 0.035408 0.016960 4.41578 -0.13925 20.41789 -0.040178 -0.000814 0.050143 4.74140 7.83186 22.54939 -0.043049 0.035408 0.016960 1.76575 5.98663 19.86819 -0.072448 -0.019385 0.034924 1.71127 1.88458 21.50123 0.004410 -0.023107 0.017031 5.37098 1.03633 19.86819 -0.072448 -0.019385 0.034924 5.31650 6.83488 21.50123 0.004410 -0.023107 0.017031 2.41321 5.21819 23.68488 -0.002735 0.025844 -0.009249 2.47602 3.02669 18.90766 0.035489 0.001313 0.047825 6.01845 0.26790 23.68488 -0.002735 0.025844 -0.009249 6.08125 7.97698 18.90766 0.035489 0.001313 0.047825 0.32562 -0.05670 23.58390 0.036504 -0.026573 0.020857 0.46477 7.77510 18.99931 -0.140095 0.063990 0.110085 3.93085 4.89360 23.58390 0.036504 -0.026573 0.020857 4.07000 2.82481 18.99931 -0.140095 0.063990 0.110085 ----------------------------------------------------------------------------------- total drift: -0.027721 0.015649 -0.063110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2578718147 eV energy without entropy= -504.2367501147 energy(sigma->0) = -504.24731096 d Force = 0.1624919E-01[ 0.125E-01, 0.200E-01] d Energy = 0.1623644E-01 0.128E-04 d Force = 0.6358582E+01[ 0.639E+01, 0.633E+01] d Ewald = 0.6358623E+01-0.409E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016236 1 .order -0.016249 -0.020044 -0.012455 (g-gl).g = 0.846E-01 g.g = 0.778E-01 gl.gl = 0.799E-01 g(Force) = 0.778E-01 g(Stress)= 0.000E+00 ortho = 0.138E-02 gamma = 1.05819 trial = 0.25281 opt step = 0.66770 (harmonic = 0.66770) maximal distance =0.01416965 next E = -504.268104 (d E = -0.02647) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4359114E-02 (-0.9615376E+00) number of electron 320.0000016 magnetization augmentation part 24.2577127 magnetization free energy = -0.499107335102E+03 energy without entropy= -0.499086308454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1674170E-01 (-0.2001406E-01) number of electron 320.0000016 magnetization augmentation part 24.2474712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 0.8611 free energy = -0.499124076805E+03 energy without entropy= -0.499102448613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6789863E-03 (-0.5946863E-03) number of electron 320.0000016 magnetization augmentation part 24.2823880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 0.9084 0.6232 free energy = -0.499124755792E+03 energy without entropy= -0.499108197873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4685141E-03 (-0.7029901E-03) number of electron 320.0000016 magnetization augmentation part 24.2383578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 1.9598 1.0113 0.2611 free energy = -0.499125224306E+03 energy without entropy= -0.499104041606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3890164E-02 (-0.3376183E-02) number of electron 320.0000016 magnetization augmentation part 24.2414143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 2.0873 1.0052 0.2434 0.1667 free energy = -0.499129114469E+03 energy without entropy= -0.499110654665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5633578E-02 (-0.1176082E-02) number of electron 320.0000016 magnetization augmentation part 24.2433468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 2.3182 0.8900 0.8900 0.2972 0.1536 free energy = -0.499123480891E+03 energy without entropy= -0.499102034063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1517969E-02 (-0.2082786E-03) number of electron 320.0000016 magnetization augmentation part 24.2518001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 2.5133 1.1546 1.1546 0.8278 0.2931 0.1541 free energy = -0.499121962922E+03 energy without entropy= -0.499100425941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4841008E-04 (-0.3272373E-04) number of electron 320.0000016 magnetization augmentation part 24.2612564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 2.6655 1.0870 1.0870 0.8387 0.8387 0.2902 0.1541 free energy = -0.499121914512E+03 energy without entropy= -0.499101315304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9302609E-04 (-0.1177156E-04) number of electron 320.0000016 magnetization augmentation part 24.2554480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 2.6041 1.0573 1.0573 0.9752 0.9752 0.7447 0.2903 0.1541 free energy = -0.499121821486E+03 energy without entropy= -0.499100590929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3960300E-05 (-0.1638340E-05) number of electron 320.0000016 magnetization augmentation part 24.2554480 magnetization free energy = -0.499121825446E+03 energy without entropy= -0.499100628037E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6193 2 -41.6193 3 -44.5958 4 -44.5958 5 -99.9411 6 -96.0677 7 -99.9411 8 -96.0674 9 -79.6781 10 -75.8047 11 -79.6781 12 -75.8043 13 -79.8587 14 -75.4017 15 -79.8587 16 -75.4022 17 -79.3043 18 -76.2164 19 -79.3043 20 -76.2163 21 -79.6693 22 -76.0088 23 -79.6693 24 -76.0092 25 -78.4335 26 -77.1216 27 -78.4335 28 -77.1216 29 -78.7547 30 -76.5854 31 -78.7547 32 -76.5855 33 -77.4405 34 -77.4958 35 -77.4406 36 -77.4958 37 -80.5733 38 -80.8283 39 -80.5733 40 -80.8283 41 -80.4160 42 -80.8997 43 -80.4160 44 -80.8997 45 -81.6985 46 -79.8832 47 -81.6985 48 -79.8832 49 -42.3525 50 -39.8168 51 -42.3525 52 -39.8169 53 -42.1824 54 -40.1634 55 -42.1823 56 -40.1634 57 -42.4933 58 -39.8049 59 -42.4933 60 -39.8049 61 -42.5154 62 -39.8579 63 -42.5154 64 -39.8579 65 -41.1454 66 -39.8403 67 -41.1455 68 -39.8402 69 -40.2571 70 -41.1726 71 -40.2573 72 -41.1725 73 -43.3840 74 -44.6260 75 -43.3840 76 -44.6260 77 -43.8101 78 -43.8679 79 -43.8101 80 -43.8679 81 -43.6586 82 -44.9482 83 -43.6586 84 -44.9482 85 -43.5015 86 -43.8798 87 -43.5015 88 -43.8798 89 -45.5233 90 -43.3017 91 -45.5233 92 -43.3017 93 -45.3804 94 -43.0511 95 -45.3804 96 -43.0511 E-fermi : -1.9027 XC(G=0): -4.3655 alpha+bet : -3.1374 Fermi energy: -1.9027402970 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3182 2.00000 2 -28.3021 2.00000 3 -26.3766 2.00000 4 -26.3673 2.00000 5 -25.6784 2.00000 6 -25.6270 2.00000 7 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77925.57829 77879.49189-84455.23276 -156.52961 585.04523 1.71297 Hartree 82669.61000 82869.84687-76927.94770 -62.44887 286.06313 31.24138 E(xc) -1468.91573 -1470.42350 -1471.78466 -0.61337 1.58087 -0.21827 Local ************************157061.07876 197.35051 -797.69297 -45.78263 n-local -843.42214 -838.85711 -852.18954 -0.98536 2.52674 0.78468 augment 204.73166 213.43400 217.11080 1.29898 -4.91969 0.94437 Kinetic 6034.67755 6147.72810 6217.44475 20.52857 -72.79160 13.01033 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63296 -6.72453 -5.72827 0.04225 0.10407 -0.04690 ------------------------------------------------------------------------------------- Total 0.27409 -3.67839 -4.50997 -1.35689 -0.08422 1.64592 in kB 0.23659 -3.17519 -3.89302 -1.17127 -0.07270 1.42076 external pressure = -2.28 kB Pullay stress = 0.00 kB 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0.245E+02 -.228E+03 0.716E+02 -.275E+02 0.233E+03 -.655E+01 0.305E+01 -.413E+01 0.293E-03 0.766E-04 -.432E-04 -.305E+02 0.138E+02 -.163E+02 0.365E+02 -.157E+02 0.125E+02 -.610E+01 0.187E+01 0.380E+01 -.323E-04 -.125E-03 -.413E-02 ----------------------------------------------------------------------------------------------- 0.287E+01 0.838E+02 0.766E+02 0.327E-12 -.231E-12 -.164E-11 -.288E+01 -.839E+02 -.761E+02 0.600E-02 -.137E-01 -.539E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09124 -0.09993 15.10359 0.033957 0.028726 0.031701 3.51400 4.85036 15.10359 0.033957 0.028726 0.031701 6.79112 9.12274 21.18462 0.050712 -0.030321 0.046580 3.18588 4.17244 21.18462 0.050712 -0.030321 0.046580 3.15240 8.07380 18.82675 -0.007710 -0.157252 0.181176 3.87211 1.70669 12.52840 0.082512 -0.183213 -0.119603 6.75764 3.12351 18.82675 -0.007710 -0.157252 0.181176 0.26687 6.65699 12.52840 0.082512 -0.183213 -0.119603 0.79045 2.29042 18.73140 -0.148006 0.173136 -0.065396 6.44421 7.69708 12.36356 -0.113910 0.137219 0.046010 4.39568 7.24072 18.73140 -0.148006 0.173136 -0.065396 2.83897 2.74679 12.36356 -0.113910 0.137219 0.046010 3.10071 8.65281 20.26210 0.070448 -0.028400 -0.188012 3.83267 0.67147 11.52061 0.025802 0.036279 0.021075 6.70595 3.70252 20.26210 0.070448 -0.028400 -0.188012 0.22744 5.62177 11.52061 0.025802 0.036279 0.021075 3.15517 9.16617 17.87743 -0.007619 -0.048335 0.001206 3.64079 1.04652 13.93254 0.001727 0.035452 0.123395 6.76040 4.21587 17.87743 -0.007619 -0.048335 0.001206 0.03555 5.99682 13.93254 0.001727 0.035452 0.123395 1.97555 7.15488 18.69510 0.106512 0.106139 0.015659 5.22910 2.36355 12.62719 0.022158 0.014899 0.090096 5.58079 2.20459 18.69510 0.106512 0.106139 0.015659 1.62386 7.31384 12.62719 0.022158 0.014899 0.090096 1.38963 0.79352 16.35033 0.043451 -0.081399 0.041540 5.36825 8.96204 14.33447 0.154776 0.031831 0.136843 4.99487 5.74381 16.35033 0.043451 -0.081399 0.041540 1.76302 4.01175 14.33447 0.154776 0.031831 0.136843 2.26668 4.90216 16.93842 -0.030251 -0.037351 -0.070982 4.86234 4.82340 13.64817 0.013740 -0.018572 0.010976 5.87191 -0.04814 16.93842 -0.030251 -0.037351 -0.070982 1.25711 9.77369 13.64817 0.013740 -0.018572 0.010976 0.54774 7.85743 15.75531 0.137247 -0.037884 -0.003607 6.64468 1.95115 14.72313 0.001095 0.020483 0.019525 4.15298 2.90714 15.75531 0.137247 -0.037884 -0.003607 3.03944 6.90145 14.72313 0.001095 0.020483 0.019525 1.12906 0.54782 20.60314 -0.043791 -0.032537 0.020419 1.21595 8.06783 22.05766 0.064305 -0.200041 -0.142935 4.73430 5.49812 20.60314 -0.043791 -0.032537 0.020419 4.82118 3.11753 22.05766 0.064305 -0.200041 -0.142935 1.60777 5.36669 20.65256 0.045099 -0.040582 0.004050 1.95617 2.67536 22.07888 0.082743 0.072429 -0.015084 5.21301 0.41639 20.65256 0.045099 -0.040582 0.004050 5.56141 7.62565 22.07888 0.082743 0.072429 -0.015084 3.18289 5.25162 23.08348 0.035001 -0.048343 -0.032324 3.24991 3.07425 19.51034 0.017567 0.009796 -0.103703 6.78812 0.30132 23.08348 0.035001 -0.048343 -0.032324 6.85514 8.02455 19.51034 0.017567 0.009796 -0.103703 1.14008 1.37634 17.09288 -0.019278 0.008915 -0.024511 5.69653 8.47726 13.49645 -0.020446 -0.080002 -0.094956 4.74532 6.32664 17.09288 -0.019278 0.008915 -0.024511 2.09130 3.52697 13.49645 -0.020446 -0.080002 -0.094956 2.07087 0.19275 16.71730 -0.069452 0.052231 -0.039365 4.71327 9.68061 14.06811 -0.110079 0.035715 -0.097081 5.67610 5.14304 16.71730 -0.069452 0.052231 -0.039365 1.10804 4.73032 14.06811 -0.110079 0.035715 -0.097081 1.43149 4.52617 16.59644 0.049063 0.004488 0.010281 5.74730 5.28364 13.72796 -0.028966 0.026911 0.033698 5.03672 9.47646 16.59644 0.049063 0.004488 0.010281 2.14207 0.33335 13.72796 -0.028966 0.026911 0.033698 2.02738 5.79048 17.27120 -0.027129 0.028990 -0.018831 4.99768 4.03439 13.06003 -0.026242 -0.043587 -0.018843 5.63261 0.84019 17.27120 -0.027129 0.028990 -0.018831 1.39244 8.98468 13.06003 -0.026242 -0.043587 -0.018843 1.52040 7.77090 15.58959 -0.136063 0.015740 -0.035807 6.09696 2.07090 13.84574 0.019428 -0.016087 -0.030524 5.12564 2.82061 15.58959 -0.136063 0.015740 -0.035807 2.49172 7.02119 13.84574 0.019428 -0.016087 -0.030524 0.20701 7.14530 15.10891 -0.048119 0.001627 0.004744 0.24750 2.48919 14.58342 -0.036682 -0.046612 0.003631 3.81224 2.19501 15.10891 -0.048119 0.001627 0.004744 3.85274 7.43949 14.58342 -0.036682 -0.046612 0.003631 0.95511 1.13575 19.79220 0.002926 0.059170 -0.039809 1.00075 7.11476 22.12032 0.024749 0.068364 -0.079941 4.56034 6.08604 19.79220 0.002926 0.059170 -0.039809 4.60598 2.16446 22.12032 0.024749 0.068364 -0.079941 1.91736 9.87387 20.37159 0.018470 0.051375 -0.040789 1.98242 8.09971 21.40353 -0.052187 0.092245 0.136488 5.52260 4.92358 20.37159 0.018470 0.051375 -0.040789 5.58766 3.14941 21.40353 -0.052187 0.092245 0.136488 0.81157 4.80714 20.42670 -0.069078 -0.013527 0.052909 1.13288 2.88516 22.55087 -0.055270 0.041857 0.025105 4.41680 -0.14316 20.42670 -0.069078 -0.013527 0.052909 4.73812 7.83545 22.55087 -0.055270 0.041857 0.025105 1.75930 5.98340 19.87255 -0.053587 0.001396 0.036458 1.71204 1.88578 21.50934 -0.004305 -0.037926 0.000202 5.36453 1.03310 19.87255 -0.053587 0.001396 0.036458 5.31728 6.83608 21.50934 -0.004305 -0.037926 0.000202 2.41569 5.22319 23.68543 0.007540 0.019415 0.000266 2.47543 3.02426 18.90240 0.033115 0.002644 0.046746 6.02092 0.27289 23.68543 0.007540 0.019415 0.000266 6.08066 7.97455 18.90240 0.033115 0.002644 0.046746 0.32851 -0.06144 23.59152 0.052305 -0.045898 0.048566 0.46392 7.77465 18.99685 -0.088278 0.050400 0.072757 3.93374 4.88886 23.59152 0.052305 -0.045898 0.048566 4.06916 2.82436 18.99685 -0.088278 0.050400 0.072757 ----------------------------------------------------------------------------------- total drift: -0.006806 -0.030338 -0.055944 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2680557613 eV energy without entropy= -504.2468583522 energy(sigma->0) = -504.25745706 d Force = 0.1024530E-01[ 0.514E-04, 0.204E-01] d Energy = 0.1018395E-01 0.614E-04 d Force = 0.1057666E+02[ 0.107E+02, 0.105E+02] d Ewald = 0.1057684E+02-0.188E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7923783E-02 (-0.4693549E+00) number of electron 320.0000016 magnetization augmentation part 24.2676106 magnetization free energy = -0.499129745269E+03 energy without entropy= -0.499109173116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9126825E-02 (-0.9662891E-02) number of electron 320.0000016 magnetization augmentation part 24.2476503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.499138872094E+03 energy without entropy= -0.499117335400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2688638E-02 (-0.8370651E-03) number of electron 320.0000016 magnetization augmentation part 24.2988225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 1.1612 0.2767 free energy = -0.499141560732E+03 energy without entropy= -0.499127821440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4069916E-02 (-0.2991850E-03) number of electron 320.0000016 magnetization augmentation part 24.2529799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0132 1.8405 0.9798 0.2192 free energy = -0.499137490815E+03 energy without entropy= -0.499115891730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6112470E-03 (-0.1192097E-03) number of electron 320.0000016 magnetization augmentation part 24.2635142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0793 2.1487 0.9751 0.9751 0.2183 free energy = -0.499136879568E+03 energy without entropy= -0.499115732827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5177703E-04 (-0.5287532E-04) number of electron 320.0000016 magnetization augmentation part 24.2634776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 2.1889 0.9763 0.9763 0.2186 0.2490 free energy = -0.499136931345E+03 energy without entropy= -0.499115860946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1017434E-04 (-0.8506461E-04) number of electron 320.0000016 magnetization augmentation part 24.2633781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 2.2996 1.0288 1.0288 0.7997 0.2184 0.1304 free energy = -0.499136921171E+03 energy without entropy= -0.499115836615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1611314E-04 (-0.1551457E-04) number of electron 320.0000016 magnetization augmentation part 24.2633135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 2.4379 1.2560 1.2560 0.9738 0.9738 0.2183 0.1296 free energy = -0.499136905058E+03 energy without entropy= -0.499115792905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2703335E-05 (-0.7152193E-06) number of electron 320.0000016 magnetization augmentation part 24.2633135 magnetization free energy = -0.499136907761E+03 energy without entropy= -0.499115773721E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6156 2 -41.6156 3 -44.6143 4 -44.6143 5 -99.9300 6 -96.0662 7 -99.9300 8 -96.0663 9 -79.6806 10 -75.7849 11 -79.6806 12 -75.7847 13 -79.8541 14 -75.4205 15 -79.8541 16 -75.4206 17 -79.2668 18 -76.2163 19 -79.2668 20 -76.2162 21 -79.6665 22 -76.0066 23 -79.6665 24 -76.0067 25 -78.4222 26 -77.1091 27 -78.4222 28 -77.1091 29 -78.7483 30 -76.5797 31 -78.7483 32 -76.5797 33 -77.4464 34 -77.4836 35 -77.4464 36 -77.4835 37 -80.5868 38 -80.8288 39 -80.5868 40 -80.8288 41 -80.4270 42 -80.9037 43 -80.4270 44 -80.9037 45 -81.6990 46 -79.8918 47 -81.6990 48 -79.8918 49 -42.3332 50 -39.7842 51 -42.3331 52 -39.7842 53 -42.1826 54 -40.1406 55 -42.1826 56 -40.1406 57 -42.4939 58 -39.7904 59 -42.4939 60 -39.7904 61 -42.5088 62 -39.8555 63 -42.5088 64 -39.8554 65 -41.1908 66 -39.8200 67 -41.1908 68 -39.8199 69 -40.2665 70 -41.1659 71 -40.2665 72 -41.1659 73 -43.3841 74 -44.6729 75 -43.3841 76 -44.6729 77 -43.8336 78 -43.9089 79 -43.8336 80 -43.9089 81 -43.6499 82 -44.9271 83 -43.6499 84 -44.9271 85 -43.5211 86 -43.8775 87 -43.5211 88 -43.8775 89 -45.5160 90 -43.3244 91 -45.5160 92 -43.3244 93 -45.3796 94 -43.0998 95 -45.3796 96 -43.0998 E-fermi : -1.9051 XC(G=0): -4.3549 alpha+bet : -3.1374 Fermi energy: -1.9050780562 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3138 2.00000 2 -28.2977 2.00000 3 -26.3702 2.00000 4 -26.3608 2.00000 5 -25.6814 2.00000 6 -25.6208 2.00000 7 -25.5527 2.00000 8 -25.4618 2.00000 9 -25.1807 2.00000 10 -25.0748 2.00000 11 -25.0064 2.00000 12 -24.9942 2.00000 13 -24.5599 2.00000 14 -24.5527 2.00000 15 -24.5153 2.00000 16 -24.4971 2.00000 17 -24.1844 2.00000 18 -24.1673 2.00000 19 -24.1634 2.00000 20 -24.1323 2.00000 21 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31.31409 E(xc) -1468.99624 -1470.52648 -1471.87736 -0.60890 1.58074 -0.20436 Local ************************157085.32511 196.02901 -800.66424 -46.24128 n-local -843.80602 -839.06749 -852.42728 -0.91722 2.78189 0.84684 augment 204.76559 213.46793 217.18453 1.32827 -4.89366 0.92161 Kinetic 6035.05972 6148.12021 6218.19619 20.73955 -72.86720 12.62133 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63780 -6.73278 -5.73540 0.03749 0.10276 -0.04946 ------------------------------------------------------------------------------------- Total 1.08446 -3.54937 -4.45697 -1.11407 0.21023 1.39938 in kB 0.93611 -3.06383 -3.84727 -0.96166 0.18147 1.20795 external pressure = -1.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.429E+01 0.829E+02 0.767E+02 0.782E-13 -.451E-12 0.248E-11 -.434E+01 -.829E+02 -.766E+02 0.147E-01 -.592E-02 -.153E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08949 -0.09871 15.10335 0.023806 0.025907 0.030386 3.51574 4.85158 15.10335 0.023806 0.025907 0.030386 6.79388 9.12232 21.18439 0.043649 -0.040842 0.036132 3.18865 4.17203 21.18439 0.043649 -0.040842 0.036132 3.15209 8.07363 18.82760 -0.005961 0.040603 0.058409 3.87224 1.70295 12.52853 0.005306 0.034806 -0.009680 6.75733 3.12333 18.82760 -0.005961 0.040603 0.058409 0.26700 6.65324 12.52853 0.005306 0.034806 -0.009680 0.78909 2.29210 18.72712 -0.092400 0.126778 -0.048367 6.44431 7.69657 12.36261 -0.058400 0.072018 0.049329 4.39433 7.24240 18.72712 -0.092400 0.126778 -0.048367 2.83907 2.74628 12.36261 -0.058400 0.072018 0.049329 3.10417 8.65155 20.26274 0.072748 -0.017217 -0.152723 3.83359 0.67135 11.52193 0.020377 -0.088145 -0.089371 6.70941 3.70126 20.26274 0.072748 -0.017217 -0.152723 0.22836 5.62164 11.52193 0.020377 -0.088145 -0.089371 3.15359 9.17086 17.87971 -0.010174 -0.143642 0.085587 3.63849 1.04575 13.93297 0.002494 0.003855 0.132924 6.75883 4.22057 17.87971 -0.010174 -0.143642 0.085587 0.03326 5.99604 13.93297 0.002494 0.003855 0.132924 1.97588 7.15767 18.69590 0.062920 0.048480 0.022125 5.22780 2.36092 12.63068 0.050948 0.023339 0.080735 5.58111 2.20738 18.69590 0.062920 0.048480 0.022125 1.62256 7.31121 12.63068 0.050948 0.023339 0.080735 1.39163 0.79394 16.35004 -0.018602 -0.024319 0.041894 5.36992 8.95994 14.33451 0.111445 0.075526 0.074089 4.99687 5.74424 16.35004 -0.018602 -0.024319 0.041894 1.76469 4.00964 14.33451 0.111445 0.075526 0.074089 2.26561 4.90289 16.93960 0.004671 -0.012881 -0.062481 4.86238 4.82593 13.64757 0.027895 -0.037633 -0.000829 5.87085 -0.04740 16.93960 0.004671 -0.012881 -0.062481 1.25715 9.77622 13.64757 0.027895 -0.037633 -0.000829 0.54876 7.85774 15.75623 -0.036930 -0.042034 0.012834 6.64454 1.95153 14.72446 -0.017322 0.016114 -0.005897 4.15400 2.90745 15.75623 -0.036930 -0.042034 0.012834 3.03931 6.90183 14.72446 -0.017322 0.016114 -0.005897 1.12870 0.54986 20.60118 -0.044988 -0.008204 0.020845 1.22021 8.06119 22.04950 -0.061789 0.032221 -0.025326 4.73393 5.50015 20.60118 -0.044988 -0.008204 0.020845 4.82544 3.11089 22.04950 -0.061789 0.032221 -0.025326 1.60655 5.36747 20.65790 0.027021 -0.073727 -0.003003 1.95714 2.67677 22.08376 -0.004912 0.051963 -0.004311 5.21178 0.41717 20.65790 0.027021 -0.073727 -0.003003 5.56237 7.62706 22.08376 -0.004912 0.051963 -0.004311 3.18724 5.24756 23.08589 0.019828 -0.046114 -0.021085 3.24977 3.07374 19.50524 -0.062160 0.064315 0.069071 6.79247 0.29726 23.08589 0.019828 -0.046114 -0.021085 6.85501 8.02403 19.50524 -0.062160 0.064315 0.069071 1.13767 1.37691 17.09208 -0.003788 -0.016559 -0.054586 5.69609 8.47629 13.49280 -0.013003 -0.072307 -0.050363 4.74291 6.32721 17.09208 -0.003788 -0.016559 -0.054586 2.09085 3.52600 13.49280 -0.013003 -0.072307 -0.050363 2.06801 0.19159 16.72004 -0.021941 0.014089 -0.010582 4.71138 9.67793 14.06852 -0.060802 -0.004105 -0.070102 5.67324 5.14188 16.72004 -0.021941 0.014089 -0.010582 1.10614 4.72763 14.06852 -0.060802 -0.004105 -0.070102 1.43397 4.52591 16.59216 0.014088 -0.009844 0.002380 5.74957 5.28271 13.73055 -0.041219 0.029634 0.031174 5.03920 9.47621 16.59216 0.014088 -0.009844 0.002380 2.14433 0.33242 13.73055 -0.041219 0.029634 0.031174 2.02350 5.79192 17.26899 -0.025477 0.016607 -0.024335 4.99781 4.03573 13.06092 -0.034248 -0.036962 -0.015585 5.62873 0.84163 17.26899 -0.025477 0.016607 -0.024335 1.39257 8.98603 13.06092 -0.034248 -0.036962 -0.015585 1.51642 7.76813 15.58706 0.041824 0.013983 -0.052857 6.09571 2.07037 13.84613 0.025155 -0.023086 -0.011166 5.12166 2.81783 15.58706 0.041824 0.013983 -0.052857 2.49048 7.02067 13.84613 0.025155 -0.023086 -0.011166 0.20407 7.14532 15.11267 -0.054546 0.009505 0.002473 0.24695 2.48901 14.58193 -0.023582 -0.041190 0.009427 3.80931 2.19502 15.11267 -0.054546 0.009505 0.002473 3.85219 7.43931 14.58193 -0.023582 -0.041190 0.009427 0.95536 1.14080 19.79141 0.002961 0.045620 -0.033829 1.00503 7.11203 22.10860 0.010499 -0.112408 -0.087419 4.56060 6.09110 19.79141 0.002961 0.045620 -0.033829 4.61027 2.16174 22.10860 0.010499 -0.112408 -0.087419 1.91840 9.87950 20.36914 0.029509 0.036463 -0.045824 1.98360 8.10468 21.39916 0.068743 0.049779 0.037034 5.52364 4.92920 20.36914 0.029509 0.036463 -0.045824 5.58883 3.15438 21.39916 0.068743 0.049779 0.037034 0.81110 4.80444 20.43314 -0.050583 -0.003904 0.054633 1.12991 2.88812 22.55221 0.026427 0.028082 -0.018224 4.41633 -0.14585 20.43314 -0.050583 -0.003904 0.054633 4.73514 7.83841 22.55221 0.026427 0.028082 -0.018224 1.75434 5.98137 19.87590 -0.038885 0.013360 0.029556 1.71246 1.88592 21.51449 0.007601 -0.005479 0.015486 5.35957 1.03108 19.87590 -0.038885 0.013360 0.029556 5.31770 6.83622 21.51449 0.007601 -0.005479 0.015486 2.41738 5.22667 23.68578 0.041629 0.014898 -0.016503 2.47559 3.02276 18.89982 -0.015739 0.000743 -0.007190 6.02261 0.27637 23.68578 0.041629 0.014898 -0.016503 6.08082 7.97305 18.89982 -0.015739 0.000743 -0.007190 0.33118 -0.06519 23.59714 0.030003 -0.042457 0.044226 0.46195 7.77518 18.99648 0.025907 0.014370 -0.019114 3.93642 4.88511 23.59714 0.030003 -0.042457 0.044226 4.06719 2.82489 18.99648 0.025907 0.014370 -0.019114 ----------------------------------------------------------------------------------- total drift: -0.033109 -0.016162 -0.002470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2828972188 eV energy without entropy= -504.2617631784 energy(sigma->0) = -504.27233020 d Force = 0.1471584E-01[ 0.766E-02, 0.218E-01] d Energy = 0.1484146E-01-0.126E-03 d Force =-0.1255173E+02[-0.125E+02,-0.126E+02] d Ewald =-0.1255177E+02 0.431E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014841 1 .order -0.014716 -0.021772 -0.007660 (g-gl).g = 0.610E-01 g.g = 0.647E-01 gl.gl = 0.778E-01 g(Force) = 0.647E-01 g(Stress)= 0.000E+00 ortho = 0.124E-03 gamma = 0.78376 trial = 0.33579 opt step = 0.50452 (harmonic = 0.51806) maximal distance =0.00967933 next E = -504.284838 (d E = -0.01678) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5113246E-03 (-0.1185354E+00) number of electron 320.0000016 magnetization augmentation part 24.2680366 magnetization free energy = -0.499137416383E+03 energy without entropy= -0.499116495711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2209465E-02 (-0.2433595E-02) number of electron 320.0000016 magnetization augmentation part 24.2589125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.499139625847E+03 energy without entropy= -0.499118090488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1072054E-02 (-0.1632256E-03) number of electron 320.0000016 magnetization augmentation part 24.2866133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6972 1.1457 0.2487 free energy = -0.499140697902E+03 energy without entropy= -0.499122840812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1389092E-02 (-0.8729076E-04) number of electron 320.0000016 magnetization augmentation part 24.2621830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 1.8598 0.9853 0.2036 free energy = -0.499139308810E+03 energy without entropy= -0.499117891551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6560404E-06 (-0.1054729E-03) number of electron 320.0000016 magnetization augmentation part 24.2664602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 1.9419 0.9866 0.2184 0.1939 free energy = -0.499139309466E+03 energy without entropy= -0.499118251969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6180847E-04 (-0.1927623E-03) number of electron 320.0000016 magnetization augmentation part 24.2667978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8811 2.2106 0.9306 0.9306 0.2032 0.1303 free energy = -0.499139247657E+03 energy without entropy= -0.499118181323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2325666E-04 (-0.1949287E-04) number of electron 320.0000016 magnetization augmentation part 24.2664685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 2.3720 1.1228 1.1228 0.8577 0.2032 0.1303 free energy = -0.499139224401E+03 energy without entropy= -0.499118123431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8796633E-08 (-0.6366098E-06) number of electron 320.0000016 magnetization augmentation part 24.2664685 magnetization free energy = -0.499139224392E+03 energy without entropy= -0.499118113987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6118 2 -41.6118 3 -44.6234 4 -44.6234 5 -99.9231 6 -96.0650 7 -99.9231 8 -96.0651 9 -79.6807 10 -75.7752 11 -79.6807 12 -75.7753 13 -79.8510 14 -75.4304 15 -79.8510 16 -75.4302 17 -79.2465 18 -76.2151 19 -79.2465 20 -76.2153 21 -79.6636 22 -76.0056 23 -79.6636 24 -76.0055 25 -78.4144 26 -77.1015 27 -78.4145 28 -77.1015 29 -78.7431 30 -76.5756 31 -78.7431 32 -76.5756 33 -77.4476 34 -77.4757 35 -77.4476 36 -77.4757 37 -80.5930 38 -80.8288 39 -80.5930 40 -80.8288 41 -80.4320 42 -80.9056 43 -80.4320 44 -80.9056 45 -81.6992 46 -79.8952 47 -81.6992 48 -79.8952 49 -42.3211 50 -39.7665 51 -42.3211 52 -39.7664 53 -42.1803 54 -40.1279 55 -42.1803 56 -40.1280 57 -42.4919 58 -39.7820 59 -42.4919 60 -39.7819 61 -42.5029 62 -39.8536 63 -42.5029 64 -39.8536 65 -41.2121 66 -39.8085 67 -41.2120 68 -39.8086 69 -40.2696 70 -41.1607 71 -40.2695 72 -41.1607 73 -43.3832 74 -44.6968 75 -43.3832 76 -44.6968 77 -43.8448 78 -43.9289 79 -43.8448 80 -43.9289 81 -43.6448 82 -44.9163 83 -43.6448 84 -44.9163 85 -43.5302 86 -43.8765 87 -43.5302 88 -43.8765 89 -45.5122 90 -43.3347 91 -45.5122 92 -43.3347 93 -45.3791 94 -43.1236 95 -45.3791 96 -43.1236 E-fermi : -1.9063 XC(G=0): -4.3514 alpha+bet : -3.1374 Fermi energy: -1.9062641117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3105 2.00000 2 -28.2944 2.00000 3 -26.3669 2.00000 4 -26.3574 2.00000 5 -25.6837 2.00000 6 -25.6177 2.00000 7 -25.5671 2.00000 8 -25.4713 2.00000 9 -25.1846 2.00000 10 -25.0785 2.00000 11 -25.0092 2.00000 12 -24.9980 2.00000 13 -24.5685 2.00000 14 -24.5620 2.00000 15 -24.5186 2.00000 16 -24.5005 2.00000 17 -24.1703 2.00000 18 -24.1688 2.00000 19 -24.1573 2.00000 20 -24.1366 2.00000 21 -23.9754 2.00000 22 -23.9057 2.00000 23 -23.4723 2.00000 24 -23.4525 2.00000 25 -23.1590 2.00000 26 -23.1450 2.00000 27 -22.2155 2.00000 28 -22.1998 2.00000 29 -21.8938 2.00000 30 -21.8895 2.00000 31 -21.6452 2.00000 32 -21.5607 2.00000 33 -21.2659 2.00000 34 -21.1791 2.00000 35 -20.4072 2.00000 36 -20.3933 2.00000 37 -20.3453 2.00000 38 -20.3070 2.00000 39 -20.2084 2.00000 40 -20.1124 2.00000 41 -14.7037 2.00000 42 -14.3084 2.00000 43 -14.1946 2.00000 44 -14.1748 2.00000 45 -13.7475 2.00000 46 -13.4901 2.00000 47 -13.3546 2.00000 48 -13.2526 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289654 Edisp (eV): -5.14584 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77950.53760 77891.11030-84472.98569 -154.72907 589.29280 2.44654 Hartree 82693.00952 82886.44424-76946.81053 -62.33029 286.40162 31.35763 E(xc) -1469.03543 -1470.57690 -1471.92254 -0.60662 1.58047 -0.19737 Local ************************157097.04196 195.33486 -802.13942 -46.49031 n-local -843.99438 -839.19078 -852.53119 -0.87846 2.91611 0.86563 augment 204.78224 213.48407 217.22143 1.34302 -4.88063 0.90997 Kinetic 6035.25145 6148.30854 6218.56664 20.84487 -72.90688 12.42103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.64020 -6.73695 -5.73905 0.03512 0.10209 -0.05069 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0.192E-03 -.648E+02 0.246E+02 -.228E+03 0.713E+02 -.277E+02 0.233E+03 -.651E+01 0.304E+01 -.416E+01 0.798E-04 0.697E-04 0.317E-04 -.314E+02 0.141E+02 -.162E+02 0.378E+02 -.160E+02 0.123E+02 -.628E+01 0.192E+01 0.386E+01 -.257E-03 0.582E-04 0.172E-03 -.648E+02 0.246E+02 -.228E+03 0.713E+02 -.277E+02 0.233E+03 -.651E+01 0.304E+01 -.416E+01 0.798E-04 0.706E-04 0.319E-04 -.314E+02 0.141E+02 -.162E+02 0.378E+02 -.160E+02 0.123E+02 -.628E+01 0.192E+01 0.386E+01 -.257E-03 0.634E-04 0.186E-03 ----------------------------------------------------------------------------------------------- 0.502E+01 0.824E+02 0.769E+02 -.711E-13 -.213E-13 0.426E-12 -.507E+01 -.824E+02 -.769E+02 0.185E-01 -.610E-02 -.837E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08861 -0.09810 15.10322 0.018167 0.024847 0.030300 3.51662 4.85220 15.10322 0.018167 0.024847 0.030300 6.79527 9.12211 21.18428 0.040025 -0.046355 0.031163 3.19004 4.17182 21.18428 0.040025 -0.046355 0.031163 3.15194 8.07354 18.82803 -0.005073 0.139922 -0.002616 3.87230 1.70107 12.52859 -0.033116 0.146766 0.049168 6.75717 3.12324 18.82803 -0.005073 0.139922 -0.002616 0.26707 6.65136 12.52859 -0.033116 0.146766 0.049168 0.78841 2.29295 18.72496 -0.063600 0.100956 -0.043114 6.44436 7.69632 12.36213 -0.031339 0.039867 0.047609 4.39365 7.24324 18.72496 -0.063600 0.100956 -0.043114 2.83912 2.74602 12.36213 -0.031339 0.039867 0.047609 3.10591 8.65092 20.26306 0.073694 -0.011158 -0.133068 3.83405 0.67129 11.52259 0.015590 -0.152515 -0.146346 6.71115 3.70062 20.26306 0.073694 -0.011158 -0.133068 0.22882 5.62158 11.52259 0.015590 -0.152515 -0.146346 3.15280 9.17322 17.88086 -0.008442 -0.190188 0.124792 3.63734 1.04536 13.93318 0.003162 -0.013434 0.139294 6.75803 4.22293 17.88086 -0.008442 -0.190188 0.124792 0.03211 5.99566 13.93318 0.003162 -0.013434 0.139294 1.97604 7.15908 18.69630 0.039782 0.020769 0.023617 5.22714 2.35960 12.63244 0.068303 0.033498 0.078236 5.58128 2.20878 18.69630 0.039782 0.020769 0.023617 1.62191 7.30989 12.63244 0.068303 0.033498 0.078236 1.39264 0.79416 16.34989 -0.049707 0.006890 0.039804 5.37077 8.95888 14.33453 0.084178 0.094766 0.045918 4.99788 5.74445 16.34989 -0.049707 0.006890 0.039804 1.76553 4.00858 14.33453 0.084178 0.094766 0.045918 2.26507 4.90326 16.94019 0.021605 -0.001519 -0.060172 4.86240 4.82720 13.64727 0.034138 -0.046105 -0.007147 5.87031 -0.04704 16.94019 0.021605 -0.001519 -0.060172 1.25716 9.77749 13.64727 0.034138 -0.046105 -0.007147 0.54928 7.85790 15.75668 -0.122680 -0.042378 0.021164 6.64448 1.95172 14.72513 -0.026615 0.015359 -0.019359 4.15451 2.90760 15.75668 -0.122680 -0.042378 0.021164 3.03924 6.90202 14.72513 -0.026615 0.015359 -0.019359 1.12851 0.55088 20.60019 -0.048860 0.005792 0.018434 1.22235 8.05785 22.04540 -0.121556 0.145603 0.030937 4.73375 5.50118 20.60019 -0.048860 0.005792 0.018434 4.82759 3.10755 22.04540 -0.121556 0.145603 0.030937 1.60593 5.36786 20.66059 0.015219 -0.090405 -0.002729 1.95762 2.67748 22.08620 -0.050469 0.039664 0.005059 5.21117 0.41757 20.66059 0.015219 -0.090405 -0.002729 5.56286 7.62777 22.08620 -0.050469 0.039664 0.005059 3.18942 5.24552 23.08711 0.015179 -0.048266 -0.018603 3.24971 3.07348 19.50267 -0.099778 0.095797 0.150817 6.79466 0.29522 23.08711 0.015179 -0.048266 -0.018603 6.85494 8.02378 19.50267 -0.099778 0.095797 0.150817 1.13646 1.37720 17.09167 0.003857 -0.029554 -0.069514 5.69587 8.47581 13.49096 -0.009516 -0.068511 -0.027049 4.74170 6.32750 17.09167 0.003857 -0.029554 -0.069514 2.09063 3.52551 13.49096 -0.009516 -0.068511 -0.027049 2.06657 0.19101 16.72142 0.001211 -0.005059 0.004281 4.71043 9.67658 14.06873 -0.035911 -0.024294 -0.055982 5.67180 5.14130 16.72142 0.001211 -0.005059 0.004281 1.10519 4.72628 14.06873 -0.035911 -0.024294 -0.055982 1.43521 4.52578 16.59001 -0.002892 -0.017017 -0.000888 5.75071 5.28224 13.73185 -0.047712 0.030750 0.030526 5.04045 9.47608 16.59001 -0.002892 -0.017017 -0.000888 2.14547 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-0.012865 5.52416 4.93203 20.36792 0.035043 0.028818 -0.047778 5.58942 3.15688 21.39697 0.129787 0.029389 -0.012865 0.81086 4.80309 20.43638 -0.041528 0.000747 0.056066 1.12841 2.88960 22.55289 0.067500 0.020989 -0.039425 4.41610 -0.14721 20.43638 -0.041528 0.000747 0.056066 4.73365 7.83990 22.55289 0.067500 0.020989 -0.039425 1.75184 5.98035 19.87758 -0.031570 0.018928 0.026284 1.71268 1.88600 21.51707 0.013265 0.010306 0.023644 5.35708 1.03006 19.87758 -0.031570 0.018928 0.026284 5.31791 6.83629 21.51707 0.013265 0.010306 0.023644 2.41823 5.22842 23.68596 0.059157 0.012077 -0.024986 2.47567 3.02200 18.89852 -0.040738 -0.000459 -0.034140 6.02346 0.27812 23.68596 0.059157 0.012077 -0.024986 6.08091 7.97230 18.89852 -0.040738 -0.000459 -0.034140 0.33253 -0.06707 23.59997 0.018549 -0.040614 0.042273 0.46097 7.77545 18.99628 0.084873 -0.004566 -0.065612 3.93776 4.88322 23.59997 0.018549 -0.040614 0.042273 4.06620 2.82515 18.99628 0.084873 -0.004566 -0.065612 ----------------------------------------------------------------------------------- total drift: -0.032039 0.013606 -0.022984 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2850648638 eV energy without entropy= -504.2639544590 energy(sigma->0) = -504.27450966 d Force = 0.2142761E-02[ 0.436E-03, 0.385E-02] d Energy = 0.2167645E-02-0.249E-04 d Force =-0.6273119E+01[-0.626E+01,-0.628E+01] d Ewald =-0.6273126E+01 0.655E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9846625E-02 (-0.3549689E+00) number of electron 320.0000017 magnetization augmentation part 24.2591009 magnetization free energy = -0.499149071026E+03 energy without entropy= -0.499127638729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8031406E-02 (-0.7573628E-02) number of electron 320.0000017 magnetization augmentation part 24.2882613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7226 0.7226 free energy = -0.499157102432E+03 energy without entropy= -0.499139986256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2341917E-02 (-0.7323916E-03) number of electron 320.0000017 magnetization augmentation part 24.2451548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 1.2140 0.3628 free energy = -0.499159444350E+03 energy without entropy= -0.499138255197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4456202E-02 (-0.6690461E-03) number of electron 320.0000017 magnetization augmentation part 24.2600157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 2.0117 0.9102 0.3777 free energy = -0.499154988147E+03 energy without entropy= -0.499133474180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.3908948E-02 (-0.2091637E-02) number of electron 320.0000017 magnetization augmentation part 24.2797115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 2.2139 0.9361 0.3464 0.2245 free energy = -0.499158897096E+03 energy without entropy= -0.499141181081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3046952E-02 (-0.9179553E-03) number of electron 320.0000017 magnetization augmentation part 24.2825639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 2.2387 0.8766 0.4817 0.4817 0.2196 free energy = -0.499155850144E+03 energy without entropy= -0.499137575369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1021986E-02 (-0.7977524E-04) number of electron 320.0000017 magnetization augmentation part 24.2608184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 2.4230 1.0314 1.0314 0.4453 0.4453 0.2169 free energy = -0.499154828158E+03 energy without entropy= -0.499133405629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8861114E-04 (-0.2630229E-04) number of electron 320.0000017 magnetization augmentation part 24.2655967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 2.5129 1.1313 1.1313 0.5886 0.4491 0.4491 0.2154 free energy = -0.499154739547E+03 energy without entropy= -0.499133629104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7635634E-05 (-0.4642173E-05) number of electron 320.0000017 magnetization augmentation part 24.2655967 magnetization free energy = -0.499154747183E+03 energy without entropy= -0.499133543619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6012 2 -41.6012 3 -44.6237 4 -44.6237 5 -99.9064 6 -96.0716 7 -99.9064 8 -96.0710 9 -79.6602 10 -75.7842 11 -79.6602 12 -75.7846 13 -79.8565 14 -75.4262 15 -79.8565 16 -75.4256 17 -79.2364 18 -76.2109 19 -79.2364 20 -76.2111 21 -79.6439 22 -76.0105 23 -79.6439 24 -76.0102 25 -78.4097 26 -77.0809 27 -78.4098 28 -77.0809 29 -78.7324 30 -76.5697 31 -78.7324 32 -76.5695 33 -77.4412 34 -77.4710 35 -77.4411 36 -77.4711 37 -80.5987 38 -80.8243 39 -80.5987 40 -80.8243 41 -80.4372 42 -80.9079 43 -80.4372 44 -80.9079 45 -81.6999 46 -79.8854 47 -81.6999 48 -79.8855 49 -42.3298 50 -39.7194 51 -42.3298 52 -39.7191 53 -42.1808 54 -40.0942 55 -42.1808 56 -40.0941 57 -42.4866 58 -39.7731 59 -42.4866 60 -39.7732 61 -42.4830 62 -39.8539 63 -42.4829 64 -39.8540 65 -41.1894 66 -39.8008 67 -41.1893 68 -39.8012 69 -40.2741 70 -41.1645 71 -40.2740 72 -41.1647 73 -43.3660 74 -44.6661 75 -43.3660 76 -44.6661 77 -43.8521 78 -43.9228 79 -43.8521 80 -43.9228 81 -43.6400 82 -44.9258 83 -43.6400 84 -44.9258 85 -43.5332 86 -43.8741 87 -43.5332 88 -43.8741 89 -45.5150 90 -43.3251 91 -45.5150 92 -43.3251 93 -45.3714 94 -43.0957 95 -45.3714 96 -43.0957 E-fermi : -1.9070 XC(G=0): -4.3397 alpha+bet : -3.1374 Fermi energy: -1.9070209277 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3370 2.00000 2 -28.3212 2.00000 3 -26.3627 2.00000 4 -26.3532 2.00000 5 -25.6793 2.00000 6 -25.6170 2.00000 7 -25.5543 2.00000 8 -25.4629 2.00000 9 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-1.9429 1.69001 161 -1.9386 1.62753 162 -0.8308 0.00000 163 -0.0407 0.00000 164 -0.0193 0.00000 165 0.6870 0.00000 166 0.9524 0.00000 167 1.2587 0.00000 168 1.5297 0.00000 169 1.6170 0.00000 170 1.6822 0.00000 171 1.9866 0.00000 172 1.9925 0.00000 173 2.2198 0.00000 174 2.3817 0.00000 175 2.4493 0.00000 176 2.6758 0.00000 177 2.6993 0.00000 178 2.7999 0.00000 179 2.9492 0.00000 180 2.9885 0.00000 181 3.0244 0.00000 182 3.0698 0.00000 183 3.1187 0.00000 184 3.2683 0.00000 185 3.3622 0.00000 186 3.3738 0.00000 187 3.6031 0.00000 188 3.6033 0.00000 189 3.7167 0.00000 190 3.7966 0.00000 191 3.8008 0.00000 192 3.9151 0.00000 193 3.9634 0.00000 194 4.0190 0.00000 195 4.1590 0.00000 196 4.2254 0.00000 197 4.2622 0.00000 198 4.3031 0.00000 199 4.4527 0.00000 200 4.4826 0.00000 201 4.5645 0.00000 202 4.7718 0.00000 203 4.8149 0.00000 204 4.8195 0.00000 205 4.8254 0.00000 206 4.8655 0.00000 207 5.1308 0.00000 208 5.1730 0.00000 209 5.2554 0.00000 210 5.3067 0.00000 211 5.3572 0.00000 212 5.3644 0.00000 213 5.3812 0.00000 214 5.5391 0.00000 215 5.5994 0.00000 216 5.6026 0.00000 217 5.6424 0.00000 218 5.6456 0.00000 219 5.7361 0.00000 220 5.7704 0.00000 221 5.7982 0.00000 222 5.8018 0.00000 223 5.8617 0.00000 224 5.8739 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3309 2.00000 2 -28.3230 2.00000 3 -26.3601 2.00000 4 -26.3553 2.00000 5 -25.6692 2.00000 6 -25.6417 2.00000 7 -25.5223 2.00000 8 -25.4806 2.00000 9 -25.1592 2.00000 10 -25.1007 2.00000 11 -25.0219 2.00000 12 -25.0147 2.00000 13 -24.6017 2.00000 14 -24.5935 2.00000 15 -24.4919 2.00000 16 -24.4828 2.00000 17 -24.2194 2.00000 18 -24.2130 2.00000 19 -24.0711 2.00000 20 -24.0524 2.00000 21 -23.9601 2.00000 22 -23.9118 2.00000 23 -23.4610 2.00000 24 -23.4509 2.00000 25 -23.1567 2.00000 26 -23.1494 2.00000 27 -22.2024 2.00000 28 -22.1942 2.00000 29 -21.9123 2.00000 30 -21.9083 2.00000 31 -21.5722 2.00000 32 -21.5274 2.00000 33 -21.2358 2.00000 34 -21.1960 2.00000 35 -20.3741 2.00000 36 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-.276E+02 0.233E+03 -.648E+01 0.302E+01 -.418E+01 0.266E-02 -.737E-03 0.514E-03 -.312E+02 0.141E+02 -.163E+02 0.375E+02 -.160E+02 0.124E+02 -.624E+01 0.191E+01 0.383E+01 0.995E-05 0.174E-04 -.105E-01 ----------------------------------------------------------------------------------------------- 0.677E+01 0.834E+02 0.800E+02 -.462E-12 -.181E-12 0.196E-11 -.680E+01 -.835E+02 -.773E+02 0.348E-01 -.141E-01 -.282E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08681 -0.09662 15.10356 0.004518 0.016864 0.024305 3.51843 4.85367 15.10356 0.004518 0.016864 0.024305 6.79832 9.12093 21.18464 0.021161 -0.040547 0.024518 3.19309 4.17063 21.18464 0.021161 -0.040547 0.024518 3.15159 8.07589 18.82870 0.000373 0.022266 -0.003380 3.87182 1.70052 12.52957 -0.040678 0.031560 0.008053 6.75682 3.12559 18.82870 0.000373 0.022266 -0.003380 0.26659 6.65081 12.52957 -0.040678 0.031560 0.008053 0.78613 2.29617 18.72057 0.022230 0.027120 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6.79861 0.29092 23.08882 0.058869 -0.056994 0.002139 6.85305 8.02505 19.50104 -0.035872 0.071191 0.122635 1.13449 1.37716 17.08975 -0.010269 0.009593 -0.017495 5.69532 8.47376 13.48739 -0.015014 -0.027193 0.067247 4.73972 6.32745 17.08975 -0.010269 0.009593 -0.017495 2.09008 3.52347 13.48739 -0.015014 -0.027193 0.067247 2.06416 0.18993 16.72382 0.019688 -0.014692 0.017127 4.70819 9.67388 14.06809 0.017560 -0.057317 -0.020675 5.66940 5.14023 16.72382 0.019688 -0.014692 0.017127 1.10295 4.72358 14.06809 0.017560 -0.057317 -0.020675 1.43726 4.52526 16.58637 -0.022471 -0.027745 -0.010878 5.75177 5.28201 13.73459 -0.035107 0.031917 0.022684 5.04249 9.47555 16.58637 -0.022471 -0.027745 -0.010878 2.14654 0.33171 13.73459 -0.035107 0.031917 0.022684 2.01783 5.79403 17.26552 -0.012607 -0.021619 -0.037180 4.99729 4.03695 13.06189 -0.030211 -0.029264 -0.014543 5.62306 0.84374 17.26552 -0.012607 -0.021619 -0.037180 1.39205 8.98724 13.06189 -0.030211 -0.029264 -0.014543 1.51342 7.76460 15.58255 0.088589 0.019426 -0.046604 6.09454 2.06919 13.84665 0.020587 -0.028989 0.000645 5.11866 2.81431 15.58255 0.088589 0.019426 -0.046604 2.48930 7.01948 13.84665 0.020587 -0.028989 0.000645 0.19909 7.14560 15.11778 -0.070205 -0.001727 -0.013647 0.24590 2.48807 14.58014 0.006570 -0.020655 0.015374 3.80432 2.19530 15.11778 -0.070205 -0.001727 -0.013647 3.85114 7.43836 14.58014 0.006570 -0.020655 0.015374 0.95575 1.14831 19.78979 -0.003226 0.021858 -0.006547 1.01086 7.10469 22.09116 0.036304 -0.114087 -0.108649 4.56099 6.09860 19.78979 -0.003226 0.021858 -0.006547 4.61610 2.15440 22.09116 0.036304 -0.114087 -0.108649 1.92042 9.88760 20.36500 -0.000341 0.043087 -0.032824 1.98750 8.11191 21.39305 0.123606 0.007356 -0.011664 5.52566 4.93730 20.36500 -0.000341 0.043087 -0.032824 5.59273 3.16161 21.39305 0.123606 0.007356 -0.011664 0.80972 4.80082 20.44283 -0.025990 0.002827 0.052987 1.12709 2.89248 22.55332 0.045974 0.031132 -0.023464 4.41496 -0.14947 20.44283 -0.025990 0.002827 0.052987 4.73233 7.84278 22.55332 0.045974 0.031132 -0.023464 1.74708 5.97897 19.88089 -0.018075 0.016097 0.034154 1.71327 1.88630 21.52185 0.018990 0.039645 0.036350 5.35232 1.02868 19.88089 -0.018075 0.016097 0.034154 5.31851 6.83660 21.52185 0.018990 0.039645 0.036350 2.42071 5.23158 23.68581 0.058295 0.009226 -0.020504 2.47508 3.02073 18.89573 -0.055120 0.007907 -0.034071 6.02595 0.28129 23.68581 0.058295 0.009226 -0.020504 6.08032 7.97102 18.89573 -0.055120 0.007907 -0.034071 0.33513 -0.07097 23.60548 -0.017622 -0.027507 0.022009 0.46081 7.77582 18.99479 0.043960 0.011094 -0.033115 3.94036 4.87932 23.60548 -0.017622 -0.027507 0.022009 4.06605 2.82552 18.99479 0.043960 0.011094 -0.033115 ----------------------------------------------------------------------------------- total drift: 0.003483 -0.042059 -0.038807 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3002945184 eV energy without entropy= -504.2790909548 energy(sigma->0) = -504.28969274 d Force = 0.1520774E-01[ 0.105E-01, 0.199E-01] d Energy = 0.1522965E-01-0.219E-04 d Force =-0.1343223E+02[-0.134E+02,-0.135E+02] d Ewald =-0.1343222E+02-0.817E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015230 1 .order -0.015208 -0.019886 -0.010529 (g-gl).g = 0.498E-01 g.g = 0.518E-01 gl.gl = 0.647E-01 g(Force) = 0.518E-01 g(Stress)= 0.000E+00 ortho = 0.259E-02 gamma = 0.76912 trial = 0.36954 opt step = 0.78534 (harmonic = 0.78534) maximal distance =0.01371240 next E = -504.306196 (d E = -0.02113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1002043E-02 (-0.4493435E+00) number of electron 320.0000017 magnetization augmentation part 24.2573816 magnetization free energy = -0.499153737504E+03 energy without entropy= -0.499132309755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1032191E-01 (-0.9623708E-02) number of electron 320.0000017 magnetization augmentation part 24.2910175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 0.7101 free energy = -0.499164059414E+03 energy without entropy= -0.499148048792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2717416E-02 (-0.1054517E-02) number of electron 320.0000017 magnetization augmentation part 24.2429480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7789 1.1992 0.3586 free energy = -0.499166776830E+03 energy without entropy= -0.499145699736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3330238E-02 (-0.2286980E-02) number of electron 320.0000017 magnetization augmentation part 24.2547439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6630 1.3147 0.3371 0.3371 free energy = -0.499163446592E+03 energy without entropy= -0.499143323416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1792430E-03 (-0.7341594E-02) number of electron 320.0000017 magnetization augmentation part 24.2611000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 2.2202 0.9104 0.3785 0.1430 free energy = -0.499163625835E+03 energy without entropy= -0.499143972266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7678731E-03 (-0.4711387E-03) number of electron 320.0000017 magnetization augmentation part 24.2951706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 2.2116 0.9121 0.4606 0.4606 0.1439 free energy = -0.499164393708E+03 energy without entropy= -0.499149856286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3318434E-02 (-0.1348834E-03) number of electron 320.0000017 magnetization augmentation part 24.2586693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 2.3256 0.9511 0.9511 0.4169 0.4169 0.1435 free energy = -0.499161075274E+03 energy without entropy= -0.499139637085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1233160E-03 (-0.4677524E-04) number of electron 320.0000017 magnetization augmentation part 24.2621587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 2.4891 1.1085 1.1085 0.6199 0.4214 0.4214 0.1435 free energy = -0.499160951958E+03 energy without entropy= -0.499139691249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3066829E-04 (-0.2357568E-05) number of electron 320.0000017 magnetization augmentation part 24.2632745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 2.4641 1.2870 1.2870 0.8523 0.8523 0.4211 0.4211 0.1435 free energy = -0.499160921289E+03 energy without entropy= -0.499139772514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1530655E-04 (-0.1735188E-05) number of electron 320.0000017 magnetization augmentation part 24.2651057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 2.4974 1.4968 1.3742 0.9839 0.9839 0.7106 0.4208 0.4208 0.1435 free energy = -0.499160905983E+03 energy without entropy= -0.499139941787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1602602E-05 (-0.6492226E-06) number of electron 320.0000017 magnetization augmentation part 24.2651057 magnetization free energy = -0.499160907586E+03 energy without entropy= -0.499139887718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5908 2 -41.5908 3 -44.6219 4 -44.6219 5 -99.8860 6 -96.0808 7 -99.8860 8 -96.0809 9 -79.6362 10 -75.8002 11 -79.6362 12 -75.8001 13 -79.8602 14 -75.4258 15 -79.8602 16 -75.4261 17 -79.2249 18 -76.2047 19 -79.2249 20 -76.2047 21 -79.6209 22 -76.0211 23 -79.6209 24 -76.0214 25 -78.4048 26 -77.0592 27 -78.4048 28 -77.0592 29 -78.7201 30 -76.5646 31 -78.7201 32 -76.5645 33 -77.4333 34 -77.4655 35 -77.4333 36 -77.4654 37 -80.6027 38 -80.8157 39 -80.6027 40 -80.8157 41 -80.4400 42 -80.9069 43 -80.4400 44 -80.9069 45 -81.6977 46 -79.8724 47 -81.6977 48 -79.8724 49 -42.3395 50 -39.6690 51 -42.3394 52 -39.6690 53 -42.1809 54 -40.0581 55 -42.1809 56 -40.0582 57 -42.4798 58 -39.7658 59 -42.4798 60 -39.7658 61 -42.4594 62 -39.8568 63 -42.4594 64 -39.8569 65 -41.1640 66 -39.7949 67 -41.1640 68 -39.7949 69 -40.2806 70 -41.1705 71 -40.2807 72 -41.1704 73 -43.3450 74 -44.6287 75 -43.3450 76 -44.6287 77 -43.8577 78 -43.9134 79 -43.8577 80 -43.9134 81 -43.6327 82 -44.9339 83 -43.6327 84 -44.9339 85 -43.5344 86 -43.8683 87 -43.5344 88 -43.8683 89 -45.5143 90 -43.3127 91 -45.5143 92 -43.3127 93 -45.3609 94 -43.0622 95 -45.3609 96 -43.0622 E-fermi : -1.9110 XC(G=0): -4.3387 alpha+bet : -3.1374 Fermi energy: -1.9109773602 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3656 2.00000 2 -28.3503 2.00000 3 -26.3547 2.00000 4 -26.3453 2.00000 5 -25.6718 2.00000 6 -25.6133 2.00000 7 -25.5366 2.00000 8 -25.4500 2.00000 9 -25.1814 2.00000 10 -25.0706 2.00000 11 -25.0056 2.00000 12 -24.9898 2.00000 13 -24.5443 2.00000 14 -24.5405 2.00000 15 -24.4763 2.00000 16 -24.4579 2.00000 17 -24.1913 2.00000 18 -24.1698 2.00000 19 -24.1582 2.00000 20 -24.1253 2.00000 21 -24.0191 2.00000 22 -23.9453 2.00000 23 -23.4494 2.00000 24 -23.4294 2.00000 25 -23.1655 2.00000 26 -23.1519 2.00000 27 -22.2022 2.00000 28 -22.1873 2.00000 29 -21.8889 2.00000 30 -21.8832 2.00000 31 -21.5742 2.00000 32 -21.4858 2.00000 33 -21.2550 2.00000 34 -21.1697 2.00000 35 -20.3747 2.00000 36 -20.3511 2.00000 37 -20.3452 2.00000 38 -20.3137 2.00000 39 -20.1674 2.00000 40 -20.0818 2.00000 41 -14.6589 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143 -4.4264 2.00000 144 -4.3845 2.00000 145 -4.2499 2.00000 146 -4.2122 2.00000 147 -3.9902 2.00000 148 -3.9523 2.00000 149 -3.8367 2.00000 150 -3.8302 2.00000 151 -3.7370 2.00000 152 -3.7324 2.00000 153 -3.4785 2.00000 154 -3.4272 2.00000 155 -2.5305 2.00000 156 -2.4428 2.00000 157 -2.2511 2.00000 158 -2.1771 2.00000 159 -1.9759 1.93370 160 -1.9473 1.69626 161 -1.9395 1.57944 162 -0.8329 0.00000 163 -0.0384 0.00000 164 -0.0187 0.00000 165 0.6818 0.00000 166 0.9596 0.00000 167 1.2568 0.00000 168 1.5289 0.00000 169 1.6139 0.00000 170 1.6777 0.00000 171 1.9857 0.00000 172 2.0047 0.00000 173 2.2277 0.00000 174 2.3920 0.00000 175 2.4510 0.00000 176 2.6954 0.00000 177 2.7057 0.00000 178 2.8226 0.00000 179 2.9743 0.00000 180 3.0287 0.00000 181 3.0474 0.00000 182 3.1041 0.00000 183 3.1342 0.00000 184 3.2955 0.00000 185 3.3879 0.00000 186 3.3988 0.00000 187 3.6238 0.00000 188 3.6353 0.00000 189 3.7178 0.00000 190 3.8048 0.00000 191 3.8050 0.00000 192 3.9325 0.00000 193 3.9705 0.00000 194 4.0311 0.00000 195 4.1800 0.00000 196 4.2335 0.00000 197 4.2620 0.00000 198 4.3044 0.00000 199 4.4598 0.00000 200 4.4943 0.00000 201 4.5678 0.00000 202 4.7766 0.00000 203 4.8185 0.00000 204 4.8233 0.00000 205 4.8290 0.00000 206 4.8719 0.00000 207 5.1325 0.00000 208 5.1751 0.00000 209 5.2619 0.00000 210 5.3125 0.00000 211 5.3565 0.00000 212 5.3695 0.00000 213 5.3845 0.00000 214 5.5387 0.00000 215 5.5968 0.00000 216 5.6069 0.00000 217 5.6464 0.00000 218 5.6466 0.00000 219 5.7365 0.00000 220 5.7715 0.00000 221 5.7994 0.00000 222 5.8013 0.00000 223 5.8639 0.00000 224 5.8767 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3597 2.00000 2 -28.3521 2.00000 3 -26.3522 2.00000 4 -26.3474 2.00000 5 -25.6616 2.00000 6 -25.6350 2.00000 7 -25.5078 2.00000 8 -25.4675 2.00000 9 -25.1560 2.00000 10 -25.0958 2.00000 11 -25.0181 2.00000 12 -25.0090 2.00000 13 -24.5868 2.00000 14 -24.5787 2.00000 15 -24.4710 2.00000 16 -24.4618 2.00000 17 -24.2299 2.00000 18 -24.2239 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-0.010046 -0.128743 1.92211 9.89353 20.36171 -0.040682 0.058228 -0.016272 1.99122 8.11723 21.38863 0.114275 -0.018810 -0.009969 5.52735 4.94324 20.36171 -0.040682 0.058228 -0.016272 5.59646 3.16694 21.38863 0.114275 -0.018810 -0.009969 0.80844 4.79827 20.45009 -0.008385 0.004233 0.048549 1.12561 2.89572 22.55381 0.025257 0.040168 -0.009285 4.41368 -0.15203 20.45009 -0.008385 0.004233 0.048549 4.73085 7.84602 22.55381 0.025257 0.040168 -0.009285 1.74172 5.97742 19.88461 -0.002735 0.012275 0.042617 1.71394 1.88665 21.52722 0.025121 0.071532 0.050145 5.34696 1.02713 19.88461 -0.002735 0.012275 0.042617 5.31917 6.83694 21.52722 0.025121 0.071532 0.050145 2.42351 5.23514 23.68565 0.066711 0.005508 -0.021546 2.47442 3.01929 18.89259 -0.070505 0.016621 -0.033494 6.02874 0.28485 23.68565 0.066711 0.005508 -0.021546 6.07965 7.96958 18.89259 -0.070505 0.016621 -0.033494 0.33805 -0.07536 23.61168 -0.062328 -0.012164 -0.004475 0.46064 7.77623 18.99312 -0.001419 0.027765 0.002986 3.94328 4.87494 23.61168 -0.062328 -0.012164 -0.004475 4.06588 2.82593 18.99312 -0.001419 0.027765 0.002986 ----------------------------------------------------------------------------------- total drift: 0.022680 -0.027825 -0.053285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3060687033 eV energy without entropy= -504.2850488362 energy(sigma->0) = -504.29555877 d Force = 0.5840877E-02[-0.166E-03, 0.118E-01] d Energy = 0.5774185E-02 0.667E-04 d Force =-0.1503947E+02[-0.150E+02,-0.151E+02] d Ewald =-0.1503946E+02-0.109E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6607083E-02 (-0.3737245E+00) number of electron 320.0000018 magnetization augmentation part 24.2644374 magnetization free energy = -0.499167513066E+03 energy without entropy= -0.499147016465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7106612E-02 (-0.7322007E-02) number of electron 320.0000018 magnetization augmentation part 24.2512512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 0.8765 free energy = -0.499174619678E+03 energy without entropy= -0.499153057207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2250796E-02 (-0.3822048E-03) number of electron 320.0000018 magnetization augmentation part 24.2933005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.1064 0.2381 free energy = -0.499176870475E+03 energy without entropy= -0.499162251509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3231630E-02 (-0.1828508E-03) number of electron 320.0000018 magnetization augmentation part 24.2564872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 2.0213 0.9778 0.2030 free energy = -0.499173638845E+03 energy without entropy= -0.499152269142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1246688E-03 (-0.9292959E-04) number of electron 320.0000018 magnetization augmentation part 24.2639683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 2.2146 1.0335 1.0335 0.2012 free energy = -0.499173514176E+03 energy without entropy= -0.499152811652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9619424E-04 (-0.1139722E-03) number of electron 320.0000018 magnetization augmentation part 24.2615830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 2.2653 1.0811 1.0811 0.2016 0.1639 free energy = -0.499173610371E+03 energy without entropy= -0.499152752843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9244080E-04 (-0.1314964E-03) number of electron 320.0000018 magnetization augmentation part 24.2618186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 2.3643 1.1888 1.1888 0.7687 0.2011 0.1337 free energy = -0.499173517930E+03 energy without entropy= -0.499152606697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5721158E-05 (-0.5518254E-05) number of electron 320.0000018 magnetization augmentation part 24.2618186 magnetization free energy = -0.499173512209E+03 energy without entropy= -0.499152625596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5787 2 -41.5787 3 -44.6183 4 -44.6183 5 -99.8871 6 -96.0774 7 -99.8871 8 -96.0772 9 -79.6441 10 -75.7958 11 -79.6441 12 -75.7957 13 -79.8675 14 -75.4422 15 -79.8675 16 -75.4424 17 -79.2092 18 -76.1885 19 -79.2092 20 -76.1884 21 -79.6264 22 -76.0029 23 -79.6264 24 -76.0030 25 -78.3955 26 -77.0562 27 -78.3954 28 -77.0562 29 -78.7155 30 -76.5494 31 -78.7156 32 -76.5494 33 -77.4183 34 -77.4574 35 -77.4184 36 -77.4573 37 -80.6045 38 -80.8010 39 -80.6045 40 -80.8010 41 -80.4467 42 -80.9136 43 -80.4467 44 -80.9136 45 -81.7011 46 -79.8610 47 -81.7011 48 -79.8609 49 -42.3161 50 -39.6716 51 -42.3161 52 -39.6717 53 -42.1561 54 -40.0778 55 -42.1560 56 -40.0778 57 -42.4549 58 -39.7434 59 -42.4549 60 -39.7434 61 -42.4742 62 -39.8473 63 -42.4742 64 -39.8473 65 -41.1275 66 -39.7830 67 -41.1276 68 -39.7829 69 -40.2616 70 -41.1602 71 -40.2616 72 -41.1602 73 -43.3447 74 -44.6023 75 -43.3447 76 -44.6023 77 -43.8791 78 -43.8518 79 -43.8791 80 -43.8518 81 -43.6405 82 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-25.0122 2.00000 13 -24.5708 2.00000 14 -24.5606 2.00000 15 -24.4562 2.00000 16 -24.4469 2.00000 17 -24.2187 2.00000 18 -24.2110 2.00000 19 -24.0762 2.00000 20 -24.0567 2.00000 21 -23.9710 2.00000 22 -23.9253 2.00000 23 -23.4430 2.00000 24 -23.4330 2.00000 25 -23.1419 2.00000 26 -23.1346 2.00000 27 -22.1780 2.00000 28 -22.1695 2.00000 29 -21.8949 2.00000 30 -21.8903 2.00000 31 -21.5414 2.00000 32 -21.4960 2.00000 33 -21.2155 2.00000 34 -21.1767 2.00000 35 -20.3639 2.00000 36 -20.3589 2.00000 37 -20.3398 2.00000 38 -20.3179 2.00000 39 -20.1214 2.00000 40 -20.0737 2.00000 41 -14.6424 2.00000 42 -14.4762 2.00000 43 -14.2033 2.00000 44 -14.1936 2.00000 45 -13.6771 2.00000 46 -13.5581 2.00000 47 -13.3437 2.00000 48 -13.2810 2.00000 49 -13.1104 2.00000 50 -13.0115 2.00000 51 -12.8635 2.00000 52 -12.8348 2.00000 53 -12.5568 2.00000 54 -12.4524 2.00000 55 -11.8100 2.00000 56 -11.7938 2.00000 57 -11.4690 2.00000 58 -11.4499 2.00000 59 -11.3634 2.00000 60 -11.3184 2.00000 61 -11.1745 2.00000 62 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----------------------------------------------------------------------------------- -0.08312 -0.09335 15.10464 -0.020117 -0.006319 0.006876 3.52212 4.85695 15.10464 -0.020117 -0.006319 0.006876 6.80489 9.11779 21.18570 -0.012529 -0.022703 0.008366 3.19966 4.16749 21.18570 -0.012529 -0.022703 0.008366 3.15095 8.07888 18.83009 0.000123 -0.008647 -0.081039 3.86993 1.69757 12.53077 0.017359 0.016753 0.083092 6.75618 3.12858 18.83009 0.000123 -0.008647 -0.081039 0.26470 6.64786 12.53077 0.017359 0.016753 0.083092 0.78331 2.30219 18.71113 0.132656 -0.079345 0.010457 6.44319 7.69672 12.36276 0.042197 -0.066102 0.011873 4.38854 7.25249 18.71113 0.132656 -0.079345 0.010457 2.83796 2.74642 12.36276 0.042197 -0.066102 0.011873 3.11968 8.64878 20.25986 -0.005486 0.092385 0.171658 3.83764 0.66467 11.52026 0.008149 0.074496 0.084257 6.72491 3.69849 20.25986 -0.005486 0.092385 0.171658 0.23241 5.61497 11.52026 0.008149 0.074496 0.084257 3.14745 9.17757 17.89122 -0.045960 0.090841 -0.107649 3.63169 1.04266 13.94179 0.002309 0.009788 -0.069063 6.75268 4.22728 17.89122 -0.045960 0.090841 -0.107649 0.02646 5.99295 13.94179 0.002309 0.009788 -0.069063 1.97725 7.16665 18.70071 -0.105856 -0.066757 0.071201 5.22784 2.35504 12.64657 -0.052575 0.002290 -0.012268 5.58249 2.21635 18.70071 -0.105856 -0.066757 0.071201 1.62260 7.30534 12.64657 -0.052575 0.002290 -0.012268 1.39424 0.79472 16.34972 -0.033635 -0.042235 -0.021140 5.37980 8.96037 14.33374 0.003610 0.051883 -0.137715 4.99948 5.74502 16.34972 -0.033635 -0.042235 -0.021140 1.77456 4.01007 14.33374 0.003610 0.051883 -0.137715 2.26407 4.90672 16.93972 -0.015303 -0.008712 -0.071344 4.86409 4.83035 13.64542 -0.028551 -0.031782 0.031249 5.86931 -0.04358 16.93972 -0.015303 -0.008712 -0.071344 1.25886 9.78064 13.64542 -0.028551 -0.031782 0.031249 0.54549 7.85643 15.76091 0.079842 -0.008215 0.008440 6.64169 1.95322 14.72753 0.011464 -0.004690 0.022122 4.15072 2.90613 15.76091 0.079842 -0.008215 0.008440 3.03646 6.90351 14.72753 0.011464 -0.004690 0.022122 1.12575 0.55721 20.59470 0.041343 0.040041 -0.053135 1.22404 8.04810 22.02650 -0.015025 -0.047750 -0.034434 4.73098 5.50750 20.59470 0.041343 0.040041 -0.053135 4.82927 3.09780 22.02650 -0.015025 -0.047750 -0.034434 1.60316 5.36332 20.67410 0.022943 -0.028674 -0.028249 1.95685 2.68255 22.09796 0.003241 0.004799 -0.044345 5.20839 0.41303 20.67410 0.022943 -0.028674 -0.028249 5.56209 7.63284 22.09796 0.003241 0.004799 -0.044345 3.20355 5.23105 23.09290 0.023372 -0.018715 -0.006908 3.24419 3.07834 19.49909 0.004257 0.007068 -0.040003 6.80878 0.28075 23.09290 0.023372 -0.018715 -0.006908 6.84943 8.02864 19.49909 0.004257 0.007068 -0.040003 1.12979 1.37799 17.08634 -0.009470 0.014829 -0.008855 5.69382 8.46967 13.48271 0.003040 0.014285 0.147970 4.73503 6.32829 17.08634 -0.009470 0.014829 -0.008855 2.08859 3.51938 13.48271 0.003040 0.014285 0.147970 2.05970 0.18718 16.72952 0.007901 0.001092 0.011305 4.70474 9.66642 14.06703 0.047340 -0.037247 0.000135 5.66494 5.13747 16.72952 0.007901 0.001092 0.011305 1.09951 4.71612 14.06703 0.047340 -0.037247 0.000135 1.44089 4.52343 16.57818 0.021469 -0.009825 0.007782 5.75370 5.28206 13.74071 -0.027541 0.016260 0.002120 5.04613 9.47373 16.57818 0.021469 -0.009825 0.007782 2.14847 0.33176 13.74071 -0.027541 0.016260 0.002120 2.00986 5.79600 17.25963 -0.015812 0.005424 -0.028855 4.99568 4.03764 13.06274 -0.008144 -0.038543 -0.023543 5.61510 0.84571 17.25963 -0.015812 0.005424 -0.028855 1.39045 8.98794 13.06274 -0.008144 -0.038543 -0.023543 1.51197 7.76050 15.57510 -0.028670 0.030581 -0.015216 6.09357 2.06665 13.84737 -0.015729 -0.028983 -0.024975 5.11721 2.81020 15.57510 -0.028670 0.030581 -0.015216 2.48834 7.01694 13.84737 -0.015729 -0.028983 -0.024975 0.19008 7.14582 15.12415 -0.065660 -0.007529 -0.023997 0.24484 2.48624 14.57824 0.002255 -0.018938 0.026401 3.79532 2.19552 15.12415 -0.065660 -0.007529 -0.023997 3.85008 7.43654 14.57824 0.002255 -0.018938 0.026401 0.95615 1.15901 19.78752 -0.009681 -0.007586 0.019477 1.02006 7.09169 22.06411 0.080139 0.032593 -0.131724 4.56139 6.10930 19.78752 -0.009681 -0.007586 0.019477 4.62529 2.14140 22.06411 0.080139 0.032593 -0.131724 1.92294 9.89994 20.35845 -0.026914 0.039757 -0.021148 1.99660 8.12174 21.38445 -0.010028 -0.028831 0.082717 5.52817 4.94965 20.35845 -0.026914 0.039757 -0.021148 5.60184 3.17144 21.38445 -0.010028 -0.028831 0.082717 0.80714 4.79602 20.45753 -0.033692 -0.022977 0.026676 1.12471 2.89937 22.55410 0.013537 0.040425 -0.004866 4.41237 -0.15427 20.45753 -0.033692 -0.022977 0.026676 4.72995 7.84966 22.55410 0.013537 0.040425 -0.004866 1.73681 5.97623 19.88873 0.003850 -0.004548 0.053389 1.71499 1.88821 21.53298 0.002284 0.016475 0.000901 5.34204 1.02594 19.88873 0.003850 -0.004548 0.053389 5.32022 6.83851 21.53298 0.002284 0.016475 0.000901 2.42722 5.23847 23.68512 0.072802 0.004392 -0.025340 2.47258 3.01828 18.88915 0.004249 0.033009 0.042761 6.03245 0.28817 23.68512 0.072802 0.004392 -0.025340 6.07782 7.96857 18.88915 0.004249 0.033009 0.042761 0.33961 -0.07956 23.61723 -0.006621 -0.043985 0.033777 0.46046 7.77709 18.99165 -0.058733 0.050175 0.050810 3.94485 4.87074 23.61723 -0.006621 -0.043985 0.033777 4.06570 2.82679 18.99165 -0.058733 0.050175 0.050810 ----------------------------------------------------------------------------------- total drift: 0.014608 0.016607 0.006316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3192332187 eV energy without entropy= -504.2983466061 energy(sigma->0) = -504.30878991 d Force = 0.1307763E-01[ 0.863E-02, 0.175E-01] d Energy = 0.1316452E-01-0.869E-04 d Force =-0.1118484E+02[-0.111E+02,-0.112E+02] d Ewald =-0.1118478E+02-0.604E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013165 1 .order -0.013078 -0.017527 -0.008629 (g-gl).g = 0.539E-01 g.g = 0.487E-01 gl.gl = 0.518E-01 g(Force) = 0.487E-01 g(Stress)= 0.000E+00 ortho =-0.399E-03 gamma = 1.04033 trial = 0.36297 opt step = 0.68012 (harmonic = 0.71494) maximal distance =0.01394708 next E = -504.323061 (d E = -0.01699) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8419424E-03 (-0.2854183E+00) number of electron 320.0000020 magnetization augmentation part 24.2613796 magnetization free energy = -0.499172675987E+03 energy without entropy= -0.499152180601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5403943E-02 (-0.5601453E-02) number of electron 320.0000020 magnetization augmentation part 24.2500879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 0.8821 free energy = -0.499178079930E+03 energy without entropy= -0.499156575478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1892805E-02 (-0.2738073E-03) number of electron 320.0000020 magnetization augmentation part 24.2875870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 1.1037 0.2329 free energy = -0.499179972735E+03 energy without entropy= -0.499164641711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2618511E-02 (-0.1342437E-03) number of electron 320.0000020 magnetization augmentation part 24.2548265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 2.0346 0.9775 0.1996 free energy = -0.499177354224E+03 energy without entropy= -0.499156099961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8024352E-04 (-0.7192154E-04) number of electron 320.0000020 magnetization augmentation part 24.2609125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 2.2403 1.0612 1.0612 0.1982 free energy = -0.499177273981E+03 energy without entropy= -0.499156597156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6444356E-05 (-0.1774450E-04) number of electron 320.0000020 magnetization augmentation part 24.2591692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 2.2907 1.0954 1.0954 0.1980 0.4469 free energy = -0.499177280425E+03 energy without entropy= -0.499156440543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2501399E-04 (-0.5789183E-04) number of electron 320.0000020 magnetization augmentation part 24.2591979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 2.3763 1.2075 1.2075 0.7755 0.1981 0.1362 free energy = -0.499177305439E+03 energy without entropy= -0.499156482199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2985704E-04 (-0.2562561E-04) number of electron 320.0000020 magnetization augmentation part 24.2595565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 2.4982 1.7429 1.0432 1.0432 0.9668 0.1981 0.1346 free energy = -0.499177275582E+03 energy without entropy= -0.499156459000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1332362E-05 (-0.4899238E-06) number of electron 320.0000020 magnetization augmentation part 24.2595565 magnetization free energy = -0.499177276914E+03 energy without entropy= -0.499156453627E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5662 2 -41.5662 3 -44.6147 4 -44.6147 5 -99.8874 6 -96.0727 7 -99.8874 8 -96.0726 9 -79.6500 10 -75.7903 11 -79.6500 12 -75.7902 13 -79.8733 14 -75.4553 15 -79.8733 16 -75.4555 17 -79.1949 18 -76.1732 19 -79.1949 20 -76.1731 21 -79.6308 22 -75.9853 23 -79.6308 24 -75.9853 25 -78.3856 26 -77.0526 27 -78.3856 28 -77.0527 29 -78.7104 30 -76.5349 31 -78.7104 32 -76.5349 33 -77.4038 34 -77.4483 35 -77.4038 36 -77.4483 37 -80.6061 38 -80.7877 39 -80.6061 40 -80.7877 41 -80.4516 42 -80.9186 43 -80.4516 44 -80.9186 45 -81.7038 46 -79.8503 47 -81.7038 48 -79.8503 49 -42.2938 50 -39.6732 51 -42.2938 52 -39.6733 53 -42.1326 54 -40.0936 55 -42.1326 56 -40.0935 57 -42.4314 58 -39.7220 59 -42.4314 60 -39.7220 61 -42.4862 62 -39.8374 63 -42.4863 64 -39.8373 65 -41.0933 66 -39.7715 67 -41.0934 68 -39.7713 69 -40.2432 70 -41.1487 71 -40.2433 72 -41.1487 73 -43.3446 74 -44.5773 75 -43.3446 76 -44.5773 77 -43.8973 78 -43.7976 79 -43.8973 80 -43.7976 81 -43.6475 82 -44.9527 83 -43.6475 84 -44.9527 85 -43.5465 86 -43.9319 87 -43.5465 88 -43.9319 89 -45.5200 90 -43.2427 91 -45.5200 92 -43.2427 93 -45.4080 94 -43.0063 95 -45.4080 96 -43.0063 E-fermi : -1.9131 XC(G=0): -4.3520 alpha+bet : -3.1374 Fermi energy: -1.9131343149 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3631 2.00000 2 -28.3478 2.00000 3 -26.3725 2.00000 4 -26.3635 2.00000 5 -25.6785 2.00000 6 -25.6384 2.00000 7 -25.4822 2.00000 8 -25.4127 2.00000 9 -25.1903 2.00000 10 -25.0809 2.00000 11 -25.0103 2.00000 12 -24.9968 2.00000 13 -24.5028 2.00000 14 -24.5001 2.00000 15 -24.4475 2.00000 16 -24.4290 2.00000 17 -24.1779 2.00000 18 -24.1576 2.00000 19 -24.1418 2.00000 20 -24.1382 2.00000 21 -24.0160 2.00000 22 -23.9516 2.00000 23 -23.4382 2.00000 24 -23.4186 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2.00000 126 -6.1314 2.00000 127 -6.0368 2.00000 128 -6.0342 2.00000 129 -5.9297 2.00000 130 -5.9185 2.00000 131 -5.8788 2.00000 132 -5.8155 2.00000 133 -5.5418 2.00000 134 -5.5051 2.00000 135 -5.2623 2.00000 136 -5.2493 2.00000 137 -4.9731 2.00000 138 -4.9172 2.00000 139 -4.8302 2.00000 140 -4.6758 2.00000 141 -4.5756 2.00000 142 -4.4097 2.00000 143 -4.4094 2.00000 144 -4.3494 2.00000 145 -4.2209 2.00000 146 -4.1883 2.00000 147 -3.9795 2.00000 148 -3.9364 2.00000 149 -3.8243 2.00000 150 -3.8207 2.00000 151 -3.7199 2.00000 152 -3.7176 2.00000 153 -3.4583 2.00000 154 -3.4051 2.00000 155 -2.5067 2.00000 156 -2.4209 2.00000 157 -2.2638 2.00000 158 -2.1851 2.00000 159 -1.9790 1.93747 160 -1.9494 1.69441 161 -1.9392 1.53900 162 -0.8328 0.00000 163 -0.0461 0.00000 164 -0.0232 0.00000 165 0.6860 0.00000 166 0.9576 0.00000 167 1.2524 0.00000 168 1.5405 0.00000 169 1.6100 0.00000 170 1.6643 0.00000 171 1.9905 0.00000 172 2.0005 0.00000 173 2.2353 0.00000 174 2.3870 0.00000 175 2.4460 0.00000 176 2.6818 0.00000 177 2.7040 0.00000 178 2.8197 0.00000 179 2.9766 0.00000 180 3.0299 0.00000 181 3.0387 0.00000 182 3.1132 0.00000 183 3.1308 0.00000 184 3.2981 0.00000 185 3.3785 0.00000 186 3.3932 0.00000 187 3.6200 0.00000 188 3.6294 0.00000 189 3.7130 0.00000 190 3.7921 0.00000 191 3.8032 0.00000 192 3.9361 0.00000 193 3.9807 0.00000 194 4.0306 0.00000 195 4.1805 0.00000 196 4.2198 0.00000 197 4.2474 0.00000 198 4.3110 0.00000 199 4.4624 0.00000 200 4.4987 0.00000 201 4.5513 0.00000 202 4.7699 0.00000 203 4.8180 0.00000 204 4.8250 0.00000 205 4.8331 0.00000 206 4.8681 0.00000 207 5.1327 0.00000 208 5.1511 0.00000 209 5.2639 0.00000 210 5.3169 0.00000 211 5.3577 0.00000 212 5.3638 0.00000 213 5.3754 0.00000 214 5.5243 0.00000 215 5.5989 0.00000 216 5.6029 0.00000 217 5.6481 0.00000 218 5.6504 0.00000 219 5.7338 0.00000 220 5.7652 0.00000 221 5.7801 0.00000 222 5.7924 0.00000 223 5.8595 0.00000 224 5.8852 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -12.8239 2.00000 53 -12.5356 2.00000 54 -12.4403 2.00000 55 -11.8086 2.00000 56 -11.7895 2.00000 57 -11.4627 2.00000 58 -11.4486 2.00000 59 -11.3621 2.00000 60 -11.3156 2.00000 61 -11.1756 2.00000 62 -11.1612 2.00000 63 -11.0226 2.00000 64 -10.9971 2.00000 65 -10.8282 2.00000 66 -10.7593 2.00000 67 -10.7098 2.00000 68 -10.6415 2.00000 69 -10.5487 2.00000 70 -10.4845 2.00000 71 -10.1677 2.00000 72 -10.0994 2.00000 73 -9.9441 2.00000 74 -9.9421 2.00000 75 -9.9364 2.00000 76 -9.8814 2.00000 77 -9.8302 2.00000 78 -9.7977 2.00000 79 -9.6927 2.00000 80 -9.6185 2.00000 81 -9.5672 2.00000 82 -9.4901 2.00000 83 -9.4285 2.00000 84 -9.3628 2.00000 85 -9.1157 2.00000 86 -8.8380 2.00000 87 -8.6435 2.00000 88 -8.5513 2.00000 89 -8.5236 2.00000 90 -8.4268 2.00000 91 -8.4241 2.00000 92 -8.3540 2.00000 93 -8.2474 2.00000 94 -8.1961 2.00000 95 -8.1061 2.00000 96 -8.1020 2.00000 97 -8.0653 2.00000 98 -8.0258 2.00000 99 -7.9948 2.00000 100 -7.9641 2.00000 101 -7.9134 2.00000 102 -7.8983 2.00000 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0.771E+02 0.171E-12 -.801E-12 0.666E-11 -.119E+02 -.831E+02 -.770E+02 -.836E-03 -.423E-04 -.191E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08167 -0.09194 15.10525 -0.025474 -0.017527 -0.003844 3.52356 4.85836 15.10525 -0.025474 -0.017527 -0.003844 6.80763 9.11620 21.18626 -0.025785 -0.013341 0.003359 3.20239 4.16590 21.18626 -0.025785 -0.013341 0.003359 3.15073 8.07919 18.83064 -0.005399 0.085565 -0.149435 3.86875 1.69553 12.53085 0.074932 0.121541 0.204679 6.75597 3.12889 18.83064 -0.005399 0.085565 -0.149435 0.26351 6.64583 12.53085 0.074932 0.121541 0.204679 0.78308 2.30429 18.70720 0.144323 -0.105753 0.021577 6.44306 7.69655 12.36323 0.063943 -0.100166 -0.006532 4.38832 7.25459 18.70720 0.144323 -0.105753 0.021577 2.83782 2.74626 12.36323 0.063943 -0.100166 -0.006532 3.12382 8.64926 20.26045 -0.029165 0.082588 0.197762 3.83881 0.66414 11.52100 -0.000371 0.023939 0.038546 6.72906 3.69897 20.26045 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0.079008 0.003408 -0.029083 2.47098 3.01739 18.88615 0.068417 0.047570 0.109476 6.03569 0.29108 23.68466 0.079008 0.003408 -0.029083 6.07621 7.96768 18.88615 0.068417 0.047570 0.109476 0.34098 -0.08322 23.62209 0.041825 -0.071620 0.068098 0.46030 7.77784 18.99036 -0.108207 0.069470 0.092370 3.94621 4.86707 23.62209 0.041825 -0.071620 0.068098 4.06554 2.82755 18.99036 -0.108207 0.069470 0.092370 ----------------------------------------------------------------------------------- total drift: 0.017440 0.060210 0.016381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3234738490 eV energy without entropy= -504.3026505620 energy(sigma->0) = -504.31306221 d Force = 0.4190940E-02[ 0.843E-03, 0.754E-02] d Energy = 0.4240630E-02-0.497E-04 d Force =-0.9667920E+01[-0.962E+01,-0.972E+01] d Ewald =-0.9667876E+01-0.440E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6851074E-02 (-0.4257997E+00) number of electron 320.0000020 magnetization augmentation part 24.2643846 magnetization free energy = -0.499184126656E+03 energy without entropy= -0.499163500615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7927943E-02 (-0.8873896E-02) number of electron 320.0000020 magnetization augmentation part 24.2545612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 0.9404 free energy = -0.499192054599E+03 energy without entropy= -0.499170594901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2358397E-02 (-0.3738103E-03) number of electron 320.0000020 magnetization augmentation part 24.2928800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 1.1258 0.3378 free energy = -0.499194412996E+03 energy without entropy= -0.499179817127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2389515E-02 (-0.2719749E-03) number of electron 320.0000020 magnetization augmentation part 24.2489884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 1.9884 0.9805 0.2106 free energy = -0.499192023481E+03 energy without entropy= -0.499170498099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7737304E-03 (-0.1127317E-03) number of electron 320.0000020 magnetization augmentation part 24.2579796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 2.3293 0.9643 0.9643 0.2135 free energy = -0.499191249751E+03 energy without entropy= -0.499170034535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1235242E-04 (-0.8169907E-04) number of electron 320.0000020 magnetization augmentation part 24.2622626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 2.3801 0.9805 0.9805 0.2125 0.1919 free energy = -0.499191237398E+03 energy without entropy= -0.499170484930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3915019E-04 (-0.8810606E-04) number of electron 320.0000020 magnetization augmentation part 24.2624650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 2.4841 1.0194 1.0194 0.6625 0.2138 0.1360 free energy = -0.499191198248E+03 energy without entropy= -0.499170448742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1017161E-04 (-0.7288011E-05) number of electron 320.0000020 magnetization augmentation part 24.2625716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 2.4895 1.2524 1.2524 0.9517 0.9517 0.2136 0.1354 free energy = -0.499191188076E+03 energy without entropy= -0.499170436503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2223012E-05 (-0.1262702E-05) number of electron 320.0000020 magnetization augmentation part 24.2625716 magnetization free energy = -0.499191185853E+03 energy without entropy= -0.499170366347E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5693 2 -41.5693 3 -44.6128 4 -44.6128 5 -99.8990 6 -96.0719 7 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0.061453 3.94837 4.86192 23.62849 0.016380 -0.059978 0.041525 4.06365 2.82947 18.99041 -0.067319 0.055253 0.061453 ----------------------------------------------------------------------------------- total drift: -0.006435 0.080538 0.015008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3387045815 eV energy without entropy= -504.3178850747 energy(sigma->0) = -504.32829483 d Force = 0.1521181E-01[ 0.106E-01, 0.198E-01] d Energy = 0.1523073E-01-0.189E-04 d Force =-0.2077567E+02[-0.207E+02,-0.208E+02] d Ewald =-0.2077570E+02 0.316E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015231 1 .order -0.015212 -0.019806 -0.010618 (g-gl).g = 0.517E-01 g.g = 0.576E-01 gl.gl = 0.487E-01 g(Force) = 0.576E-01 g(Stress)= 0.000E+00 ortho = 0.266E-02 gamma = 1.06115 trial = 0.32783 opt step = 0.70669 (harmonic = 0.70669) maximal distance =0.01565990 next E = -504.344821 (d E = -0.02135) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4810645E-02 (-0.5685501E+00) number of electron 320.0000020 magnetization augmentation part 24.2668918 magnetization free energy = -0.499186377432E+03 energy without entropy= -0.499165739018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1045069E-01 (-0.1183116E-01) number of electron 320.0000020 magnetization augmentation part 24.2579067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.499196828123E+03 energy without entropy= -0.499175393994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2330034E-02 (-0.4317927E-03) number of electron 320.0000020 magnetization augmentation part 24.2959513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7571 1.1306 0.3836 free energy = -0.499199158158E+03 energy without entropy= -0.499184760240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1993989E-02 (-0.3384527E-03) number of electron 320.0000020 magnetization augmentation part 24.2491601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 1.9976 0.9813 0.2180 free energy = -0.499197164169E+03 energy without entropy= -0.499175699957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1133648E-02 (-0.1619240E-03) number of electron 320.0000020 magnetization augmentation part 24.2578573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 2.2377 0.8952 0.8952 0.2245 free energy = -0.499196030521E+03 energy without entropy= -0.499174649583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6435124E-04 (-0.2880195E-03) number of electron 320.0000020 magnetization augmentation part 24.2633087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 2.3634 0.9846 0.9846 0.2237 0.1398 free energy = -0.499196094873E+03 energy without entropy= -0.499175367204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2866803E-03 (-0.2347736E-03) number of electron 320.0000020 magnetization augmentation part 24.2657596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 2.5078 1.0506 1.0506 0.6468 0.2251 0.1348 free energy = -0.499195808192E+03 energy without entropy= -0.499175142266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5910617E-05 (-0.4939568E-05) number of electron 320.0000020 magnetization augmentation part 24.2657596 magnetization free energy = -0.499195802282E+03 energy without entropy= -0.499175134361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5745 2 -41.5745 3 -44.6107 4 -44.6107 5 -99.9140 6 -96.0716 7 -99.9140 8 -96.0721 9 -79.6618 10 -75.7872 11 -79.6618 12 -75.7875 13 -79.8436 14 -75.4216 15 -79.8436 16 -75.4213 17 -79.2599 18 -76.1980 19 -79.2599 20 -76.1983 21 -79.6434 22 -76.0106 23 -79.6434 24 -76.0104 25 -78.4013 26 -77.0977 27 -78.4013 28 -77.0976 29 -78.7356 30 -76.5352 31 -78.7356 32 -76.5352 33 -77.4191 34 -77.4599 35 -77.4191 36 -77.4599 37 -80.6017 38 -80.7649 39 -80.6017 40 -80.7649 41 -80.4446 42 -80.9137 43 -80.4446 44 -80.9137 45 -81.6960 46 -79.8492 47 -81.6960 48 -79.8492 49 -42.3006 50 -39.7747 51 -42.3006 52 -39.7746 53 -42.1454 54 -40.1909 55 -42.1454 56 -40.1909 57 -42.5056 58 -39.7126 59 -42.5056 60 -39.7126 61 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----------------------------------------------------------------------------------------------- 0.135E+02 0.833E+02 0.753E+02 0.000E+00 0.817E-13 -.682E-12 -.136E+02 -.833E+02 -.770E+02 0.243E-01 0.110E-01 0.169E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07912 -0.08921 15.10657 -0.033552 -0.032994 -0.019375 3.52612 4.86109 15.10657 -0.033552 -0.032994 -0.019375 6.81322 9.11199 21.18772 -0.043600 0.009524 -0.018490 3.20799 4.16170 21.18772 -0.043600 0.009524 -0.018490 3.15004 8.08283 18.82684 0.030119 -0.047605 0.168575 3.86851 1.69486 12.53802 0.022172 -0.074467 -0.047664 6.75528 3.13254 18.82684 0.030119 -0.047605 0.168575 0.26328 6.64516 12.53802 0.022172 -0.074467 -0.047664 0.78748 2.30564 18.69866 -0.111762 0.052497 0.023718 6.44491 7.69275 12.36412 -0.000804 -0.033409 0.003926 4.39271 7.25594 18.69866 -0.111762 0.052497 0.023718 2.83967 2.74245 12.36412 -0.000804 -0.033409 0.003926 3.13263 8.65322 20.26861 -0.031779 -0.019748 -0.129497 3.84157 0.66369 11.52408 0.009528 0.094899 0.141204 6.73787 3.70292 20.26861 -0.031779 -0.019748 -0.129497 0.23634 5.61398 11.52408 0.009528 0.094899 0.141204 3.13926 9.18824 17.89351 -0.043301 -0.014655 -0.039396 3.62651 1.04063 13.94556 -0.030052 -0.015326 0.000820 6.74449 4.23795 17.89351 -0.043301 -0.014655 -0.039396 0.02127 5.99093 13.94556 -0.030052 -0.015326 0.000820 1.97115 7.16937 18.70984 0.113113 0.073022 0.069830 5.22513 2.35115 12.65915 0.014224 0.048467 -0.023632 5.57639 2.21908 18.70984 0.113113 0.073022 0.069830 1.61990 7.30144 12.65915 0.014224 0.048467 -0.023632 1.39343 0.79230 16.34777 -0.003872 -0.018337 0.063077 5.38884 8.96578 14.32301 0.033325 -0.011597 0.198959 4.99866 5.74260 16.34777 -0.003872 -0.018337 0.063077 1.78361 4.01548 14.32301 0.033325 -0.011597 0.198959 2.26235 4.90979 16.93477 0.041288 0.088557 -0.011819 4.86392 4.83104 13.64567 -0.005402 -0.050303 0.019816 5.86758 -0.04050 16.93477 0.041288 0.088557 -0.011819 1.25868 9.78134 13.64567 -0.005402 -0.050303 0.019816 0.54690 7.85450 15.76564 -0.103237 -0.055370 -0.051074 6.63946 1.95420 14.73124 -0.004468 -0.031500 0.004083 4.15214 2.90420 15.76564 -0.103237 -0.055370 -0.051074 3.03422 6.90449 14.73124 -0.004468 -0.031500 0.004083 1.12600 0.56602 20.58530 -0.043815 0.042743 0.070873 1.22378 8.03574 22.00665 0.101614 0.011888 -0.059812 4.73123 5.51631 20.58530 -0.043815 0.042743 0.070873 4.82902 3.08545 22.00665 0.101614 0.011888 -0.059812 1.60160 5.35651 20.68513 0.023568 -0.019641 0.057321 1.95614 2.68741 22.10599 0.043698 0.061462 0.021076 5.20683 0.40622 20.68513 0.023568 -0.019641 0.057321 5.56138 7.63771 22.10599 0.043698 0.061462 0.021076 3.21925 5.21590 23.09774 0.102742 0.004260 -0.052236 3.23933 3.08366 19.49363 -0.028823 0.018612 -0.000820 6.82449 0.26561 23.09774 0.102742 0.004260 -0.052236 6.84457 8.03396 19.49363 -0.028823 0.018612 -0.000820 1.12269 1.37997 17.08092 0.015846 -0.030954 -0.060432 5.69196 8.46481 13.48518 0.084933 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7.14571 15.13164 0.037194 0.068360 0.047927 0.24340 2.48248 14.57722 0.023452 0.000154 0.023513 3.77877 2.19542 15.13164 0.037194 0.068360 0.047927 3.84863 7.43277 14.57722 0.023452 0.000154 0.023513 0.95612 1.17348 19.78558 -0.022485 0.015322 -0.043622 1.03784 7.07575 22.01823 0.057905 -0.032491 -0.123903 4.56136 6.12378 19.78558 -0.022485 0.015322 -0.043622 4.64307 2.12545 22.01823 0.057905 -0.032491 -0.123903 1.92484 0.01900 20.34798 0.065467 -0.046662 -0.038551 2.00844 8.13363 21.37762 -0.068612 -0.033600 0.098211 5.53007 4.96930 20.34798 0.065467 -0.046662 -0.038551 5.61368 3.18334 21.37762 -0.068612 -0.033600 0.098211 0.80140 4.78786 20.47970 -0.020276 -0.039966 -0.006369 1.12217 2.91147 22.55491 0.012553 0.037789 -0.009096 4.40664 -0.16244 20.47970 -0.020276 -0.039966 -0.006369 4.72740 7.86176 22.55491 0.012553 0.037789 -0.009096 1.72268 5.97206 19.90300 0.039043 0.009889 0.007097 1.71745 1.89169 21.54849 -0.037350 -0.060138 -0.078443 5.32792 1.02176 19.90300 0.039043 0.009889 0.007097 5.32269 6.84198 21.54849 -0.037350 -0.060138 -0.078443 2.44081 5.24837 23.68258 -0.014103 0.009474 0.025821 2.46951 3.01692 18.88277 -0.016828 0.047917 0.042986 6.04605 0.29807 23.68258 -0.014103 0.009474 0.025821 6.07475 7.96721 18.88277 -0.016828 0.047917 0.042986 0.34563 -0.09434 23.63588 -0.015156 -0.045156 0.008520 0.45624 7.78199 18.99047 -0.019412 0.038957 0.026049 3.95087 4.85596 23.63588 -0.015156 -0.045156 0.008520 4.06148 2.83170 18.99047 -0.019412 0.038957 0.026049 ----------------------------------------------------------------------------------- total drift: -0.057693 0.064593 -0.008573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3448785836 eV energy without entropy= -504.3242106631 energy(sigma->0) = -504.33454462 d Force = 0.6177786E-02[ 0.843E-04, 0.123E-01] d Energy = 0.6174002E-02 0.378E-05 d Force =-0.2387309E+02[-0.238E+02,-0.239E+02] d Ewald =-0.2387313E+02 0.426E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2610516E-02 (-0.4915600E+00) number of electron 320.0000019 magnetization augmentation part 24.2779530 magnetization free energy = -0.499198418708E+03 energy without entropy= -0.499179010318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1327383E-01 (-0.1111403E-01) number of electron 320.0000019 magnetization augmentation part 24.2445231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6804 0.6804 free energy = -0.499211692541E+03 energy without entropy= -0.499190571348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3604195E-02 (-0.1843662E-02) number of electron 320.0000019 magnetization augmentation part 24.2890037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7741 1.1620 0.3863 free energy = -0.499208088346E+03 energy without entropy= -0.499190947259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1523097E-03 (-0.2454328E-03) number of electron 320.0000019 magnetization augmentation part 24.2524739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.8060 0.9222 0.2867 free energy = -0.499208240656E+03 energy without entropy= -0.499186861022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1476871E-02 (-0.4425515E-03) number of electron 320.0000019 magnetization augmentation part 24.2729000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 1.8891 0.9152 0.3523 0.2516 free energy = -0.499206763786E+03 energy without entropy= -0.499186673089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5042800E-04 (-0.9087282E-03) number of electron 320.0000019 magnetization augmentation part 24.2720598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 2.2342 0.9522 0.9522 0.2773 0.1444 free energy = -0.499206814214E+03 energy without entropy= -0.499186658851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2919392E-03 (-0.1746454E-03) number of electron 320.0000019 magnetization augmentation part 24.2679221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 2.4476 1.0947 1.0947 0.8319 0.2773 0.1445 free energy = -0.499206522274E+03 energy without entropy= -0.499185707809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1962315E-05 (-0.4550761E-05) number of electron 320.0000019 magnetization augmentation part 24.2679221 magnetization free energy = -0.499206524237E+03 energy without entropy= -0.499185834460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5625 2 -41.5625 3 -44.6094 4 -44.6094 5 -99.9083 6 -96.0670 7 -99.9083 8 -96.0668 9 -79.6653 10 -75.7777 11 -79.6654 12 -75.7775 13 -79.8469 14 -75.4252 15 -79.8469 16 -75.4259 17 -79.2335 18 -76.1938 19 -79.2335 20 -76.1938 21 -79.6365 22 -76.0104 23 -79.6365 24 -76.0106 25 -78.3975 26 -77.0890 27 -78.3975 28 -77.0890 29 -78.7302 30 -76.5334 31 -78.7303 32 -76.5334 33 -77.4187 34 -77.4537 35 -77.4188 36 -77.4536 37 -80.6019 38 -80.7699 39 -80.6019 40 -80.7699 41 -80.4469 42 -80.9096 43 -80.4469 44 -80.9096 45 -81.6966 46 -79.8542 47 -81.6966 48 -79.8542 49 -42.3190 50 -39.7541 51 -42.3190 52 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0.378E+01 0.426E-04 0.934E-04 0.294E-02 ----------------------------------------------------------------------------------------------- 0.132E+02 0.812E+02 0.761E+02 0.234E-12 -.270E-12 0.636E-11 -.133E+02 -.811E+02 -.769E+02 0.231E-01 0.228E-01 0.799E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07861 -0.08861 15.10679 -0.036793 -0.034218 -0.017325 3.52662 4.86169 15.10679 -0.036793 -0.034218 -0.017325 6.81491 9.11027 21.18802 -0.040893 0.016361 -0.023211 3.20968 4.15997 21.18802 -0.040893 0.016361 -0.023211 3.15032 8.08356 18.82839 0.003663 0.095463 0.041001 3.86883 1.69311 12.54035 0.001531 0.034139 0.047612 6.75555 3.13326 18.82839 0.003663 0.095463 0.041001 0.26360 6.64340 12.54035 0.001531 0.034139 0.047612 0.78730 2.30728 18.69524 -0.105781 0.056280 0.029126 6.44574 7.69037 12.36459 -0.031815 0.005376 0.007334 4.39254 7.25758 18.69524 -0.105781 0.056280 0.029126 2.84050 2.74008 12.36459 -0.031815 0.005376 0.007334 3.13602 8.65463 20.26980 -0.014748 -0.006072 -0.125638 3.84301 0.66533 11.52823 0.018736 -0.055451 0.000607 6.74125 3.70433 20.26980 -0.014748 -0.006072 -0.125638 0.23777 5.61562 11.52823 0.018736 -0.055451 0.000607 3.13556 9.19157 17.89317 -0.026262 -0.137037 0.071198 3.62421 1.03973 13.94627 -0.017133 -0.039312 0.025142 6.74080 4.24128 17.89317 -0.026262 -0.137037 0.071198 0.01898 5.99003 13.94627 -0.017133 -0.039312 0.025142 1.97093 7.17133 18.71452 0.104655 0.058580 0.076958 5.22400 2.35076 12.66247 0.053310 0.056952 -0.011010 5.57616 2.22104 18.71452 0.104655 0.058580 0.076958 1.61877 7.30106 12.66247 0.053310 0.056952 -0.011010 1.39303 0.79103 16.34858 -0.034476 -0.019356 -0.029811 5.39247 8.96733 14.32304 -0.032550 0.004435 0.137026 4.99826 5.74132 16.34858 -0.034476 -0.019356 -0.029811 1.78724 4.01704 14.32304 -0.032550 0.004435 0.137026 2.26233 4.91203 16.93242 -0.006790 0.009179 -0.043001 4.86361 4.83024 13.64637 -0.019344 -0.045021 0.026370 5.86756 -0.03826 16.93242 -0.006790 0.009179 -0.043001 1.25837 9.78054 13.64637 -0.019344 -0.045021 0.026370 0.54593 7.85271 15.76609 -0.037606 0.002505 -0.016173 6.63896 1.95394 14.73272 -0.019256 -0.029719 -0.024397 4.15116 2.90242 15.76609 -0.037606 0.002505 -0.016173 3.03373 6.90423 14.73272 -0.019256 -0.029719 -0.024397 1.12536 0.56988 20.58347 0.025958 0.010630 0.049580 1.22619 8.03168 21.99862 -0.023610 -0.015902 0.058663 4.73060 5.52017 20.58347 0.025958 0.010630 0.049580 4.83142 3.08139 21.99862 -0.023610 -0.015902 0.058663 1.60180 5.35404 20.68967 -0.026894 -0.028579 0.046362 1.95691 2.69041 22.10894 0.006714 -0.030236 -0.031810 5.20704 0.40374 20.68967 -0.026894 -0.028579 0.046362 5.56214 7.64070 22.10894 0.006714 -0.030236 -0.031810 3.22611 5.21122 23.09806 0.033853 0.007347 0.018893 3.23715 3.08559 19.49118 -0.014635 0.041756 0.095170 6.83135 0.26093 23.09806 0.033853 0.007347 0.018893 6.84239 8.03588 19.49118 -0.014635 0.041756 0.095170 1.12076 1.37991 17.07777 -0.002869 0.013408 -0.000620 5.69311 8.46226 13.48508 0.086812 -0.034560 -0.046392 4.72600 6.33020 17.07777 -0.002869 0.013408 -0.000620 2.08788 3.51196 13.48508 0.086812 -0.034560 -0.046392 2.05119 0.18315 16.74047 0.012535 -0.005958 0.013587 4.70112 9.65226 14.06344 0.003387 0.082593 -0.049267 5.65643 5.13344 16.74047 0.012535 -0.005958 0.013587 1.09588 4.70197 14.06344 0.003387 0.082593 -0.049267 1.44843 4.51842 16.56337 -0.021420 -0.026463 -0.006337 5.75361 5.28275 13.75132 -0.047839 -0.031925 -0.046843 5.05367 9.46871 16.56337 -0.021420 -0.026463 -0.006337 2.14837 0.33245 13.75132 -0.047839 -0.031925 -0.046843 1.99378 5.79952 17.24543 -0.008672 -0.001139 -0.034934 4.99234 4.03606 13.06272 0.015261 0.018478 0.020454 5.59901 0.84923 17.24543 -0.008672 -0.001139 -0.034934 1.38710 8.98635 13.06272 0.015261 0.018478 0.020454 1.50743 7.75568 15.55954 0.004798 0.001390 -0.023025 6.08984 2.05915 13.84640 -0.005969 -0.012555 0.021573 5.11266 2.80538 15.55954 0.004798 0.001390 -0.023025 2.48461 7.00944 13.84640 -0.005969 -0.012555 0.021573 0.16874 7.14703 15.13489 0.030067 0.023138 0.013174 0.24328 2.48111 14.57752 0.019710 0.002044 0.022120 3.77398 2.19673 15.13489 0.030067 0.023138 0.013174 3.84851 7.43141 14.57752 0.019710 0.002044 0.022120 0.95563 1.17832 19.78420 -0.025916 0.010356 -0.041938 1.04504 7.07036 22.00055 0.053016 -0.032814 -0.118460 4.56087 6.12862 19.78420 -0.025916 0.010356 -0.041938 4.65027 2.12006 22.00055 0.053016 -0.032814 -0.118460 1.92665 0.02448 20.34377 0.005396 -0.017146 -0.013552 2.01035 8.13659 21.37809 0.055262 -0.014078 -0.008502 5.53188 4.97478 20.34377 0.005396 -0.017146 -0.013552 5.61558 3.18630 21.37809 0.055262 -0.014078 -0.008502 0.79892 4.78426 20.48669 0.031532 -0.011536 -0.005210 1.12161 2.91625 22.55499 0.023175 0.036345 -0.013285 4.40416 -0.16604 20.48669 0.031532 -0.011536 -0.005210 4.72685 7.86655 22.55499 0.023175 0.036345 -0.013285 1.71898 5.97083 19.90798 0.047397 0.002453 0.005833 1.71743 1.89147 21.55173 -0.018851 0.012512 -0.033181 5.32421 1.02053 19.90798 0.047397 0.002453 0.005833 5.32266 6.84177 21.55173 -0.018851 0.012512 -0.033181 2.44524 5.25173 23.68213 0.043885 0.009268 -0.032926 2.46852 3.01763 18.88208 -0.075612 0.042791 -0.012386 6.05048 0.30144 23.68213 0.043885 0.009268 -0.032926 6.07376 7.96793 18.88208 -0.075612 0.042791 -0.012386 0.34745 -0.10026 23.64232 -0.010957 -0.045345 -0.005360 0.45402 7.78463 18.99103 0.026038 0.020643 -0.013187 3.95269 4.85003 23.64232 -0.010957 -0.045345 -0.005360 4.05925 2.83434 18.99103 0.026038 0.020643 -0.013187 ----------------------------------------------------------------------------------- total drift: -0.043668 0.123996 0.015481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3562537252 eV energy without entropy= -504.3355639486 energy(sigma->0) = -504.34590884 d Force = 0.1137483E-01[ 0.629E-02, 0.165E-01] d Energy = 0.1137514E-01-0.310E-06 d Force =-0.3444230E+02[-0.344E+02,-0.345E+02] d Ewald =-0.3444231E+02 0.155E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011375 1 .order -0.011375 -0.016463 -0.006287 (g-gl).g = 0.458E-01 g.g = 0.406E-01 gl.gl = 0.576E-01 g(Force) = 0.406E-01 g(Stress)= 0.000E+00 ortho = 0.223E-03 gamma = 0.79546 trial = 0.40360 opt step = 0.65295 (harmonic = 0.65295) maximal distance =0.01164635 next E = -504.358196 (d E = -0.01332) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1512195E-02 (-0.1876006E+00) number of electron 320.0000018 magnetization augmentation part 24.2758303 magnetization free energy = -0.499205010079E+03 energy without entropy= -0.499184952201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5108517E-02 (-0.4204839E-02) number of electron 320.0000018 magnetization augmentation part 24.2523501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6263 0.6263 free energy = -0.499210118596E+03 energy without entropy= -0.499188724339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3895793E-03 (-0.4690725E-03) number of electron 320.0000018 magnetization augmentation part 24.2913778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6798 1.0849 0.2747 free energy = -0.499209729017E+03 energy without entropy= -0.499192805088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1215352E-02 (-0.1207306E-03) number of electron 320.0000018 magnetization augmentation part 24.2616484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 1.8086 0.9179 0.2265 free energy = -0.499208513665E+03 energy without entropy= -0.499187107226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2484702E-04 (-0.3845798E-03) number of electron 320.0000018 magnetization augmentation part 24.2726503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8105 1.9044 0.9258 0.2371 0.1746 free energy = -0.499208538512E+03 energy without entropy= -0.499188328688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3467488E-03 (-0.4888567E-03) number of electron 320.0000018 magnetization augmentation part 24.2738211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 2.2327 0.9073 0.9073 0.2223 0.1435 free energy = -0.499208191763E+03 energy without entropy= -0.499187880977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5592265E-04 (-0.2073325E-04) number of electron 320.0000018 magnetization augmentation part 24.2708363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 2.4551 1.0989 1.0989 0.8365 0.2225 0.1436 free energy = -0.499208135841E+03 energy without entropy= -0.499187438207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7275921E-06 (-0.1441516E-05) number of electron 320.0000018 magnetization augmentation part 24.2708363 magnetization free energy = -0.499208136568E+03 energy without entropy= -0.499187418750E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5537 2 -41.5537 3 -44.6084 4 -44.6084 5 -99.9043 6 -96.0632 7 -99.9043 8 -96.0634 9 -79.6667 10 -75.7714 11 -79.6667 12 -75.7716 13 -79.8480 14 -75.4285 15 -79.8480 16 -75.4282 17 -79.2163 18 -76.1903 19 -79.2163 20 -76.1903 21 -79.6315 22 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0.223E-03 -.633E+02 0.252E+02 -.231E+03 0.696E+02 -.283E+02 0.235E+03 -.630E+01 0.305E+01 -.446E+01 0.951E-04 0.545E-04 -.167E-04 -.318E+02 0.142E+02 -.166E+02 0.381E+02 -.161E+02 0.127E+02 -.628E+01 0.192E+01 0.379E+01 -.163E-05 0.581E-04 0.990E-04 -.633E+02 0.252E+02 -.231E+03 0.696E+02 -.283E+02 0.235E+03 -.630E+01 0.305E+01 -.446E+01 0.950E-04 0.565E-04 -.164E-04 -.318E+02 0.142E+02 -.166E+02 0.381E+02 -.161E+02 0.127E+02 -.628E+01 0.192E+01 0.379E+01 -.158E-05 0.741E-04 0.146E-03 ----------------------------------------------------------------------------------------------- 0.131E+02 0.799E+02 0.768E+02 -.149E-12 -.352E-12 -.222E-11 -.131E+02 -.797E+02 -.767E+02 0.186E-01 0.713E-02 -.318E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07830 -0.08824 15.10692 -0.038720 -0.034561 -0.015401 3.52694 4.86206 15.10692 -0.038720 -0.034561 -0.015401 6.81596 9.10920 21.18820 -0.039176 0.021190 -0.027211 3.21072 4.15891 21.18820 -0.039176 0.021190 -0.027211 3.15049 8.08401 18.82936 -0.013254 0.182503 -0.038853 3.86903 1.69203 12.54179 -0.012590 0.104571 0.109825 6.75572 3.13371 18.82936 -0.013254 0.182503 -0.038853 0.26380 6.64232 12.54179 -0.012590 0.104571 0.109825 0.78719 2.30829 18.69313 -0.105264 0.058880 0.030933 6.44625 7.68890 12.36489 -0.052703 0.031254 0.007055 4.39243 7.25859 18.69313 -0.105264 0.058880 0.030933 2.84101 2.73861 12.36489 -0.052703 0.031254 0.007055 3.13811 8.65550 20.27053 -0.002845 0.002062 -0.123234 3.84390 0.66635 11.53079 0.024923 -0.148184 -0.089771 6.74334 3.70520 20.27053 -0.002845 0.002062 -0.123234 0.23866 5.61664 11.53079 0.024923 -0.148184 -0.089771 3.13328 9.19363 17.89296 -0.017054 -0.215240 0.141271 3.62280 1.03918 13.94671 -0.012507 -0.054886 0.040932 6.73852 4.24333 17.89296 -0.017054 -0.215240 0.141271 0.01756 5.98947 13.94671 -0.012507 -0.054886 0.040932 1.97079 7.17254 18.71741 0.103239 0.047000 0.083164 5.22330 2.35052 12.66452 0.081460 0.059572 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----------------------------------------------------------------------------------- total drift: 0.017050 0.122188 0.002920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3582935057 eV energy without entropy= -504.3375756873 energy(sigma->0) = -504.34793460 d Force = 0.1967757E-02[ 0.513E-04, 0.388E-02] d Energy = 0.2039780E-02-0.720E-04 d Force =-0.2123055E+02[-0.212E+02,-0.212E+02] d Ewald =-0.2123055E+02 0.343E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4718238E-02 (-0.3795498E+00) number of electron 320.0000016 magnetization augmentation part 24.2720768 magnetization free energy = -0.499212854079E+03 energy without entropy= -0.499192223982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6930582E-02 (-0.7873798E-02) number of electron 320.0000016 magnetization augmentation part 24.2666502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 0.8772 free energy = -0.499219784661E+03 energy without entropy= -0.499198771694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1628314E-03 (-0.1783244E-03) number of electron 320.0000016 magnetization augmentation part 24.2847902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8393 0.8393 0.8393 free energy = -0.499219947492E+03 energy without entropy= -0.499201440299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1253962E-02 (-0.2094920E-03) number of electron 320.0000016 magnetization augmentation part 24.2543443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 1.9887 1.0346 0.2355 free energy = -0.499221201454E+03 energy without entropy= -0.499199826407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1110486E-02 (-0.6124311E-03) number of electron 320.0000016 magnetization augmentation part 24.2641081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8679 2.0502 1.0274 0.1970 0.1970 free energy = -0.499220090968E+03 energy without entropy= -0.499199085761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5610066E-03 (-0.5164443E-03) number of electron 320.0000016 magnetization augmentation part 24.2662949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 2.4087 0.9942 0.9942 0.2515 0.1268 free energy = -0.499219529961E+03 energy without entropy= -0.499198310602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1904704E-03 (-0.3396508E-04) number of electron 320.0000016 magnetization augmentation part 24.2748717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 2.4806 1.0806 1.0806 0.7926 0.2576 0.1272 free energy = -0.499219339491E+03 energy without entropy= -0.499199041276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2500143E-04 (-0.7150393E-05) number of electron 320.0000016 magnetization augmentation part 24.2714191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 2.5194 1.0512 1.0512 0.9933 0.9933 0.2575 0.1272 free energy = -0.499219314489E+03 energy without entropy= -0.499198615068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1675649E-05 (-0.8070559E-06) number of electron 320.0000016 magnetization augmentation part 24.2714191 magnetization free energy = -0.499219316165E+03 energy without entropy= -0.499198770056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5444 2 -41.5444 3 -44.6040 4 -44.6040 5 -99.9013 6 -96.0668 7 -99.9013 8 -96.0666 9 -79.6612 10 -75.7815 11 -79.6612 12 -75.7817 13 -79.8548 14 -75.4132 15 -79.8548 16 -75.4129 17 -79.2330 18 -76.2008 19 -79.2331 20 -76.2008 21 -79.6164 22 -76.0175 23 -79.6164 24 -76.0174 25 -78.3957 26 -77.0735 27 -78.3957 28 -77.0736 29 -78.7275 30 -76.5353 31 -78.7275 32 -76.5353 33 -77.4231 34 -77.4460 35 -77.4231 36 -77.4460 37 -80.5966 38 -80.7635 39 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-.286E+02 0.236E+03 -.627E+01 0.307E+01 -.451E+01 -.114E-02 0.496E-03 -.538E-04 -.317E+02 0.142E+02 -.165E+02 0.380E+02 -.161E+02 0.127E+02 -.627E+01 0.191E+01 0.377E+01 0.227E-03 0.637E-05 0.471E-02 ----------------------------------------------------------------------------------------------- 0.127E+02 0.791E+02 0.753E+02 0.192E-12 0.102E-11 -.223E-11 -.127E+02 -.790E+02 -.766E+02 -.672E-02 0.192E-02 0.131E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07844 -0.08823 15.10688 -0.043201 -0.031126 -0.011420 3.52679 4.86206 15.10688 -0.043201 -0.031126 -0.011420 6.81687 9.10798 21.18805 -0.026076 0.026524 -0.014505 3.21163 4.15769 21.18805 -0.026076 0.026524 -0.014505 3.15053 8.08748 18.83015 -0.031769 0.015870 0.022217 3.86913 1.69207 12.54558 0.002026 0.006367 -0.007666 6.75576 3.13719 18.83015 -0.031769 0.015870 0.022217 0.26389 6.64236 12.54558 0.002026 0.006367 -0.007666 0.78540 2.31067 18.69054 -0.054665 0.040979 0.031376 6.44617 7.68725 12.36543 -0.077999 0.068115 0.027420 4.39064 7.26097 18.69054 -0.054665 0.040979 0.031376 2.84094 2.73696 12.36543 -0.077999 0.068115 0.027420 3.14110 8.65680 20.26969 0.007268 0.048559 -0.053246 3.84557 0.66553 11.53312 0.031477 -0.088294 -0.026415 6.74633 3.70650 20.26969 0.007268 0.048559 -0.053246 0.24034 5.61583 11.53312 0.031477 -0.088294 -0.026415 3.12971 9.19329 17.89484 -0.011346 -0.068107 0.023023 3.62055 1.03752 13.94798 0.004013 -0.039165 0.055738 6.73494 4.24300 17.89484 -0.011346 -0.068107 0.023023 0.01531 5.98782 13.94798 0.004013 -0.039165 0.055738 1.97219 7.17503 18.72289 0.052024 0.021730 0.076937 5.22355 2.35109 12.66737 0.058053 0.050285 0.004426 5.57742 2.22473 18.72289 0.052024 0.021730 0.076937 1.61831 7.30139 12.66737 0.058053 0.050285 0.004426 1.39164 0.78880 16.34845 -0.029416 -0.024180 -0.063507 5.39683 8.96992 14.32455 -0.099729 -0.015844 -0.023839 4.99687 5.73910 16.34845 -0.029416 -0.024180 -0.063507 1.79159 4.01962 14.32455 -0.099729 -0.015844 -0.023839 2.26177 4.91484 16.92786 -0.049342 -0.038512 -0.050008 4.86268 4.82839 13.64788 -0.041453 -0.023119 0.039628 5.86701 -0.03545 16.92786 -0.049342 -0.038512 -0.050008 1.25745 9.77868 13.64788 -0.041453 -0.023119 0.039628 0.54452 7.85054 15.76689 0.047814 0.068177 0.030007 6.63779 1.95311 14.73434 0.000067 -0.013943 -0.036655 4.14975 2.90025 15.76689 0.047814 0.068177 0.030007 3.03255 6.90340 14.73434 0.000067 -0.013943 -0.036655 1.12550 0.57537 20.58138 0.079084 -0.018000 -0.003622 1.22820 8.02493 21.98840 -0.068635 -0.032738 0.098820 4.73074 5.52567 20.58138 0.079084 -0.018000 -0.003622 4.83343 3.07464 21.98840 -0.068635 -0.032738 0.098820 1.60118 5.34988 20.69721 -0.057955 0.014794 0.020373 1.95789 2.69364 22.11240 -0.028856 -0.077437 -0.050063 5.20641 0.39958 20.69721 -0.057955 0.014794 0.020373 5.56312 7.64394 22.11240 -0.028856 -0.077437 -0.050063 3.23649 5.20426 23.09951 0.006726 0.014462 0.057509 3.23377 3.08942 19.48985 -0.023098 0.031931 0.082369 6.84173 0.25397 23.09951 0.006726 0.014462 0.057509 6.83900 8.03972 19.48985 -0.023098 0.031931 0.082369 1.11760 1.38046 17.07356 -0.015278 0.036744 0.028272 5.69621 8.45805 13.48450 0.067287 0.027230 0.051078 4.72283 6.33075 17.07356 -0.015278 0.036744 0.028272 2.09098 3.50775 13.48450 0.067287 0.027230 0.051078 2.04781 0.18216 16.74457 0.024963 -0.019384 0.019465 4.69931 9.65078 14.05978 0.080961 0.024771 -0.000141 5.65305 5.13245 16.74457 0.024963 -0.019384 0.019465 1.09407 4.70048 14.05978 0.080961 0.024771 -0.000141 1.45010 4.51533 16.55757 0.015263 -0.004605 0.006438 5.75138 5.28179 13.75348 -0.026362 -0.025175 -0.050582 5.05533 9.46563 16.55757 0.015263 -0.004605 0.006438 2.14614 0.33149 13.75348 -0.026362 -0.025175 -0.050582 1.98757 5.80043 17.23864 -0.016949 0.033074 -0.026005 4.99165 4.03602 13.06337 0.019991 -0.009415 0.003527 5.59281 0.85013 17.23864 -0.016949 0.033074 -0.026005 1.38642 8.98631 13.06337 0.019991 -0.009415 0.003527 1.50613 7.75422 15.55284 -0.055901 -0.003864 -0.007167 6.08785 2.05572 13.84633 0.008393 0.001468 0.034087 5.11137 2.80392 15.55284 -0.055901 -0.003864 -0.007167 2.48262 7.00601 13.84633 0.008393 0.001468 0.034087 0.16187 7.14896 15.13970 0.016583 -0.036078 -0.027086 0.24336 2.47911 14.57829 -0.012245 -0.008637 0.021594 3.76711 2.19866 15.13970 0.016583 -0.036078 -0.027086 3.84859 7.42941 14.57829 -0.012245 -0.008637 0.021594 0.95445 1.18578 19.78147 -0.023994 -0.015899 -0.003724 1.05672 7.06172 21.97199 0.031871 -0.050240 -0.104738 4.55968 6.13607 19.78147 -0.023994 -0.015899 -0.003724 4.66195 2.11143 21.97199 0.031871 -0.050240 -0.104738 1.92890 0.03279 20.33743 -0.050752 0.006528 0.016831 2.01529 8.14107 21.37765 0.110906 0.014299 -0.066557 5.53414 4.98308 20.33743 -0.050752 0.006528 0.016831 5.62053 3.19078 21.37765 0.110906 0.014299 -0.066557 0.79613 4.77890 20.49720 0.063144 0.005312 -0.013895 1.12122 2.92406 22.55487 0.050308 0.025031 -0.027894 4.40136 -0.17140 20.49720 0.063144 0.005312 -0.013895 4.72645 7.87436 22.55487 0.050308 0.025031 -0.027894 1.71417 5.96894 19.91561 0.054808 -0.020996 0.024976 1.71727 1.89203 21.55653 -0.011197 0.059091 -0.007459 5.31940 1.01864 19.91561 0.054808 -0.020996 0.024976 5.32250 6.84233 21.55653 -0.011197 0.059091 -0.007459 2.45318 5.25696 23.68040 0.059080 0.012511 -0.060997 2.46527 3.01934 18.88030 -0.068459 0.044739 -0.004154 6.05841 0.30666 23.68040 0.059080 0.012511 -0.060997 6.07051 7.96963 18.88030 -0.068459 0.044739 -0.004154 0.35006 -0.10994 23.65185 0.001049 -0.050268 -0.017293 0.45148 7.78879 18.99130 0.031515 0.016433 -0.017473 3.95529 4.84036 23.65185 0.001049 -0.050268 -0.017293 4.05672 2.83850 18.99130 0.031515 0.016433 -0.017473 ----------------------------------------------------------------------------------- total drift: 0.041061 0.122861 0.009120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3702019158 eV energy without entropy= -504.3496558065 energy(sigma->0) = -504.35992886 d Force = 0.1181658E-01[ 0.873E-02, 0.149E-01] d Energy = 0.1190841E-01-0.918E-04 d Force =-0.2880570E+02[-0.288E+02,-0.289E+02] d Ewald =-0.2880573E+02 0.287E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011908 1 .order -0.011817 -0.014902 -0.008731 (g-gl).g = 0.459E-01 g.g = 0.463E-01 gl.gl = 0.406E-01 g(Force) = 0.463E-01 g(Stress)= 0.000E+00 ortho = 0.206E-03 gamma = 1.13045 trial = 0.32027 opt step = 0.69943 (harmonic = 0.77335) maximal distance =0.01579688 next E = -504.375522 (d E = -0.01723) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3970720E-02 (-0.5313267E+00) number of electron 320.0000012 magnetization augmentation part 24.2735207 magnetization free energy = -0.499215343769E+03 energy without entropy= -0.499194820934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9705002E-02 (-0.1103069E-01) number of electron 320.0000012 magnetization augmentation part 24.2664625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 0.8717 free energy = -0.499225048771E+03 energy without entropy= -0.499203983778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4581595E-03 (-0.2769506E-03) number of electron 320.0000012 magnetization augmentation part 24.2907756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 0.9174 0.6595 free energy = -0.499225506930E+03 energy without entropy= -0.499208226125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1119453E-02 (-0.3258849E-03) number of electron 320.0000012 magnetization augmentation part 24.2542798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 1.9673 1.0334 0.2284 free energy = -0.499226626383E+03 energy without entropy= -0.499205292793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2750009E-03 (-0.1392813E-02) number of electron 320.0000012 magnetization augmentation part 24.2619700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8612 2.0516 1.0271 0.2100 0.1561 free energy = -0.499226351382E+03 energy without entropy= -0.499205932707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1672655E-02 (-0.7818531E-03) number of electron 320.0000012 magnetization augmentation part 24.2657433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 2.4090 1.0005 1.0005 0.2431 0.1316 free energy = -0.499224678727E+03 energy without entropy= -0.499203358521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3043573E-03 (-0.3513950E-04) number of electron 320.0000012 magnetization augmentation part 24.2764771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 2.4718 1.1077 1.1077 0.8082 0.2479 0.1319 free energy = -0.499224374370E+03 energy without entropy= -0.499204214305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2730219E-04 (-0.1056397E-04) number of electron 320.0000012 magnetization augmentation part 24.2728500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 2.5038 1.0713 1.0713 0.8587 0.8587 0.2477 0.1318 free energy = -0.499224347067E+03 energy without entropy= -0.499203755394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1083477E-05 (-0.9074223E-06) number of electron 320.0000012 magnetization augmentation part 24.2728500 magnetization free energy = -0.499224348151E+03 energy without entropy= -0.499203858943E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5341 2 -41.5341 3 -44.5994 4 -44.5994 5 -99.8991 6 -96.0696 7 -99.8991 8 -96.0699 9 -79.6562 10 -75.7921 11 -79.6562 12 -75.7919 13 -79.8645 14 -75.3928 15 -79.8645 16 -75.3931 17 -79.2545 18 -76.2130 19 -79.2545 20 -76.2129 21 -79.5993 22 -76.0244 23 -79.5993 24 -76.0245 25 -78.3995 26 -77.0628 27 -78.3995 28 -77.0628 29 -78.7308 30 -76.5404 31 -78.7309 32 -76.5404 33 -77.4317 34 -77.4442 35 -77.4317 36 -77.4441 37 -80.5917 38 -80.7523 39 -80.5917 40 -80.7523 41 -80.4655 42 -80.8963 43 -80.4655 44 -80.8963 45 -81.6943 46 -79.8543 47 -81.6943 48 -79.8543 49 -42.3265 50 -39.6516 51 -42.3265 52 -39.6518 53 -42.1539 54 -40.1086 55 -42.1539 56 -40.1087 57 -42.4661 58 -39.7338 59 -42.4661 60 -39.7338 61 -42.4981 62 -39.8490 63 -42.4981 64 -39.8490 65 -41.0941 66 -39.7046 67 -41.0942 68 -39.7045 69 -40.3426 70 -41.1860 71 -40.3426 72 -41.1859 73 -43.3054 74 -44.5289 75 -43.3054 76 -44.5289 77 -43.9091 78 -43.8469 79 -43.9091 80 -43.8469 81 -43.5484 82 -44.9204 83 -43.5484 84 -44.9204 85 -43.5842 86 -43.8914 87 -43.5842 88 -43.8914 89 -45.5107 90 -43.2655 91 -45.5107 92 -43.2655 93 -45.3873 94 -43.0500 95 -45.3873 96 -43.0500 E-fermi : -1.8926 XC(G=0): -4.3453 alpha+bet : -3.1374 Fermi energy: -1.8925850634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3388 2.00000 2 -28.3236 2.00000 3 -26.3605 2.00000 4 -26.3518 2.00000 5 -25.6527 2.00000 6 -25.5997 2.00000 7 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2.31349 18.68748 0.010588 0.027202 0.023541 6.44609 7.68530 12.36606 -0.112513 0.113478 0.048558 4.38852 7.26378 18.68748 0.010588 0.027202 0.023541 2.84085 2.73500 12.36606 -0.112513 0.113478 0.048558 3.14464 8.65833 20.26869 0.020878 0.105432 0.028455 3.84756 0.66457 11.53588 0.038081 -0.029200 0.039954 6.74987 3.70804 20.26869 0.020878 0.105432 0.028455 0.24232 5.61486 11.53588 0.038081 -0.029200 0.039954 3.12547 9.19289 17.89707 -0.000657 0.110014 -0.114997 3.61789 1.03557 13.94949 0.019393 -0.027318 0.078122 6.73071 4.24259 17.89707 -0.000657 0.110014 -0.114997 0.01265 5.98586 13.94949 0.019393 -0.027318 0.078122 1.97384 7.17797 18.72938 -0.015894 -0.020188 0.063887 5.22384 2.35177 12.67075 0.035628 0.038534 0.021492 5.57908 2.22767 18.72938 -0.015894 -0.020188 0.063887 1.61860 7.30207 12.67075 0.035628 0.038534 0.021492 1.39028 0.78710 16.34770 -0.003236 -0.023234 -0.027307 5.39933 8.97183 14.32633 -0.129361 -0.050501 -0.161767 4.99552 5.73740 16.34770 -0.003236 -0.023234 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19.49008 -0.045697 0.008546 -0.004957 6.84899 0.24914 23.10100 0.012366 0.017227 0.044722 6.83659 8.04285 19.49008 -0.045697 0.008546 -0.004957 1.11527 1.38115 17.07088 -0.015096 0.031352 0.018947 5.69904 8.45494 13.48389 0.044729 0.083572 0.140587 4.72051 6.33144 17.07088 -0.015096 0.031352 0.018947 2.09380 3.50464 13.48389 0.044729 0.083572 0.140587 2.04575 0.18122 16.74769 0.005276 -0.002669 0.002016 4.69832 9.65017 14.05699 0.133363 -0.015346 0.035341 5.65099 5.13151 16.74769 0.005276 -0.002669 0.002016 1.09309 4.69988 14.05699 0.133363 -0.015346 0.035341 1.45135 4.51310 16.55357 0.021027 0.000771 0.002832 5.74953 5.28089 13.75461 -0.010924 -0.018500 -0.051338 5.05659 9.46340 16.55357 0.021027 0.000771 0.002832 2.14429 0.33059 13.75461 -0.010924 -0.018500 -0.051338 1.98308 5.80129 17.23369 -0.014579 0.035039 -0.027447 4.99130 4.03610 13.06397 0.023673 -0.037252 -0.015047 5.58832 0.85099 17.23369 -0.014579 0.035039 -0.027447 1.38606 8.98639 13.06397 0.023673 -0.037252 -0.015047 1.50502 7.75318 15.54802 -0.090714 -0.006321 0.004336 6.08647 2.05325 13.84655 0.015411 0.013610 0.031021 5.11026 2.80289 15.54802 -0.090714 -0.006321 0.004336 2.48124 7.00355 13.84655 0.015411 0.013610 0.031021 0.15724 7.15028 15.14301 0.006234 -0.074508 -0.050894 0.24354 2.47773 14.57900 -0.046383 -0.022674 0.021273 3.76247 2.19999 15.14301 0.006234 -0.074508 -0.050894 3.84877 7.42803 14.57900 -0.046383 -0.022674 0.021273 0.95340 1.19106 19.77926 -0.018471 -0.043299 0.039650 1.06528 7.05544 21.95112 0.011735 -0.064475 -0.091566 4.55864 6.14136 19.77926 -0.018471 -0.043299 0.039650 4.67052 2.10514 21.95112 0.011735 -0.064475 -0.091566 1.93024 0.03862 20.33300 -0.073489 0.014017 0.034634 2.01975 8.14421 21.37679 0.081668 0.030601 -0.054852 5.53548 4.98892 20.33300 -0.073489 0.014017 0.034634 5.62499 3.19391 21.37679 0.081668 0.030601 -0.054852 0.79463 4.77518 20.50453 0.064653 0.005274 -0.024453 1.12116 2.92980 22.55467 0.075331 0.012642 -0.041315 4.39987 -0.17511 20.50453 0.064653 0.005274 -0.024453 4.72639 7.88010 22.55467 0.075331 0.012642 -0.041315 1.71118 5.96760 19.92100 0.058404 -0.044187 0.048797 1.71709 1.89285 21.55986 -0.014299 0.061881 -0.009050 5.31642 1.01730 19.92100 0.058404 -0.044187 0.048797 5.32233 6.84314 21.55986 -0.014299 0.061881 -0.009050 2.45933 5.26069 23.67867 0.035532 0.017665 -0.052504 2.46215 3.02083 18.87871 -0.016073 0.051052 0.046050 6.06456 0.31039 23.67867 0.035532 0.017665 -0.052504 6.06739 7.97113 18.87871 -0.016073 0.051052 0.046050 0.35182 -0.11706 23.65843 0.013908 -0.056243 -0.020698 0.45011 7.79178 18.99120 0.005513 0.024258 0.006021 3.95705 4.83324 23.65843 0.013908 -0.056243 -0.020698 4.05534 2.84148 18.99120 0.005513 0.024258 0.006021 ----------------------------------------------------------------------------------- total drift: 0.040902 0.107845 0.007878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3761617194 eV energy without entropy= -504.3556725118 energy(sigma->0) = -504.36591712 d Force = 0.5885023E-02[ 0.143E-02, 0.103E-01] d Energy = 0.5959804E-02-0.748E-04 d Force =-0.3396737E+02[-0.339E+02,-0.340E+02] d Ewald =-0.3396740E+02 0.329E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2003553E-02 (-0.5096924E+00) number of electron 320.0000004 magnetization augmentation part 24.2805511 magnetization free energy = -0.499226350621E+03 energy without entropy= -0.499206714821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1091814E-01 (-0.1075287E-01) number of electron 320.0000004 magnetization augmentation part 24.2590684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 0.9258 free energy = -0.499237268759E+03 energy without entropy= -0.499215794727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6757090E-02 (-0.1014455E-02) number of electron 320.0000004 magnetization augmentation part 24.3231007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7084 1.1657 0.2512 free energy = -0.499244025849E+03 energy without entropy= -0.499236400326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8985081E-02 (-0.4188250E-03) number of electron 320.0000004 magnetization augmentation part 24.2684295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.9943 0.9568 0.2204 free energy = -0.499235040767E+03 energy without entropy= -0.499213892488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3239049E-03 (-0.5731376E-03) number of electron 320.0000004 magnetization augmentation part 24.2789177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 2.0712 0.9589 0.2551 0.2044 free energy = -0.499235364672E+03 energy without entropy= -0.499215770350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3254930E-03 (-0.8499300E-03) number of electron 320.0000004 magnetization augmentation part 24.2785160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 2.2583 1.0211 1.0211 0.2174 0.1536 free energy = -0.499235039179E+03 energy without entropy= -0.499215205214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1488215E-03 (-0.9988777E-04) number of electron 320.0000004 magnetization augmentation part 24.2746938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 2.5381 1.2210 1.2210 0.8011 0.2167 0.1528 free energy = -0.499234890358E+03 energy without entropy= -0.499214420959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5075999E-06 (-0.4960291E-05) number of electron 320.0000004 magnetization augmentation part 24.2746938 magnetization free energy = -0.499234889850E+03 energy without entropy= -0.499214492743E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5121 2 -41.5121 3 -44.6109 4 -44.6110 5 -99.8991 6 -96.0639 7 -99.8991 8 -96.0637 9 -79.6649 10 -75.7716 11 -79.6649 12 -75.7716 13 -79.8800 14 -75.4056 15 -79.8800 16 -75.4056 17 -79.2201 18 -76.1963 19 -79.2201 20 -76.1964 21 -79.6173 22 -76.0173 23 -79.6173 24 -76.0173 25 -78.3807 26 -77.0477 27 -78.3807 28 -77.0477 29 -78.7277 30 -76.5241 31 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0.189E+01 0.373E+01 0.269E-03 -.419E-04 0.533E-03 -.624E+02 0.262E+02 -.232E+03 0.686E+02 -.294E+02 0.236E+03 -.620E+01 0.313E+01 -.459E+01 -.544E-06 0.190E-03 -.395E-03 -.316E+02 0.142E+02 -.165E+02 0.378E+02 -.160E+02 0.127E+02 -.621E+01 0.189E+01 0.373E+01 0.270E-03 -.588E-04 0.496E-03 ----------------------------------------------------------------------------------------------- 0.123E+02 0.748E+02 0.771E+02 0.270E-12 0.135E-12 -.869E-12 -.123E+02 -.747E+02 -.770E+02 -.610E-02 -.692E-02 -.306E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07969 -0.08873 15.10665 -0.046751 -0.020419 -0.000724 3.52554 4.86156 15.10665 -0.046751 -0.020419 -0.000724 6.81873 9.10591 21.18769 0.011441 0.034097 0.015854 3.21349 4.15562 21.18769 0.011441 0.034097 0.015854 3.14958 8.09177 18.83382 -0.011663 0.053746 -0.084120 3.86979 1.69010 12.55141 -0.041538 0.065151 -0.033543 6.75481 3.14147 18.83382 -0.011663 0.053746 -0.084120 0.26456 6.64040 12.55141 -0.041538 0.065151 -0.033543 0.78155 2.31658 18.68512 0.061757 -0.021404 0.033503 6.44386 7.68568 12.36757 -0.001609 -0.003221 0.053090 4.38679 7.26688 18.68512 0.061757 -0.021404 0.033503 2.83862 2.73538 12.36757 -0.001609 -0.003221 0.053090 3.14828 8.66176 20.26832 0.014254 0.099716 0.107316 3.85010 0.66312 11.53918 0.035367 -0.076658 -0.023286 6.75352 3.71146 20.26832 0.014254 0.099716 0.107316 0.24486 5.61342 11.53918 0.035367 -0.076658 -0.023286 3.12158 9.19462 17.89691 -0.000864 -0.007512 -0.006715 3.61582 1.03325 13.95236 0.036645 0.006904 0.032576 6.72682 4.24433 17.89691 -0.000864 -0.007512 -0.006715 0.01059 5.98355 13.95236 0.036645 0.006904 0.032576 1.97505 7.18027 18.73654 -0.118207 -0.105033 0.062101 5.22478 2.35313 12.67425 -0.035429 -0.002361 0.005000 5.58029 2.22998 18.73654 -0.118207 -0.105033 0.062101 1.61955 7.30342 12.67425 -0.035429 -0.002361 0.005000 1.38898 0.78510 16.34650 -0.005782 0.024051 0.052153 5.39915 8.97262 14.32486 -0.074325 -0.084460 -0.095041 4.99421 5.73539 16.34650 -0.005782 0.024051 0.052153 1.79391 4.02233 14.32486 -0.074325 -0.084460 -0.095041 2.25930 4.91730 16.92022 -0.009737 0.043918 0.035256 4.86002 4.82540 13.65139 -0.033162 -0.019358 0.006359 5.86453 -0.03300 16.92022 -0.009737 0.043918 0.035256 1.25479 9.77569 13.65139 -0.033162 -0.019358 0.006359 0.54460 7.85022 15.76913 -0.036135 0.049010 0.014010 6.63645 1.95165 14.73536 0.011112 -0.031260 0.002291 4.14983 2.89992 15.76913 -0.036135 0.049010 0.014010 3.03122 6.90194 14.73536 0.011112 -0.031260 0.002291 1.12833 0.58223 20.57795 -0.018060 0.034244 -0.042048 1.22888 8.01452 21.97796 0.101940 -0.052785 -0.026641 4.73356 5.53253 20.57795 -0.018060 0.034244 -0.042048 4.83411 3.06422 21.97796 0.101940 -0.052785 -0.026641 1.59844 5.34522 20.70784 -0.009291 0.087042 0.039793 1.95800 2.69537 22.11550 0.019827 -0.005531 -0.011301 5.20367 0.39492 20.70784 -0.009291 0.087042 0.039793 5.56323 7.64567 22.11550 0.019827 -0.005531 -0.011301 3.25065 5.19535 23.10322 0.066737 0.013779 -0.017080 3.22827 3.09559 19.49019 0.004114 -0.013518 -0.057660 6.85588 0.24506 23.10322 0.066737 0.013779 -0.017080 6.83351 8.04589 19.49019 0.004114 -0.013518 -0.057660 1.11285 1.38238 17.06879 0.006477 -0.016505 -0.042773 5.70248 8.45368 13.48602 0.038031 0.069111 0.097501 4.71808 6.33268 17.06879 0.006477 -0.016505 -0.042773 2.09725 3.50339 13.48602 0.038031 0.069111 0.097501 2.04397 0.18030 16.75059 -0.011566 0.005886 -0.011218 4.69996 9.64933 14.05512 0.083031 0.021487 0.015719 5.64920 5.13060 16.75059 -0.011566 0.005886 -0.011218 1.09473 4.69904 14.05512 0.083031 0.021487 0.015719 1.45290 4.51107 16.54997 -0.055755 -0.028123 -0.028253 5.74763 5.27971 13.75468 -0.006090 -0.006328 -0.037034 5.05813 9.46137 16.54997 -0.055755 -0.028123 -0.028253 2.14239 0.32942 13.75468 -0.006090 -0.006328 -0.037034 1.97870 5.80275 17.22864 -0.004552 -0.016747 -0.052414 4.99142 4.03546 13.06423 0.006091 -0.021239 0.007468 5.58393 0.85245 17.22864 -0.004552 -0.016747 -0.052414 1.38619 8.98576 13.06423 0.006091 -0.021239 0.007468 1.50227 7.75211 15.54369 0.003640 -0.004960 -0.006372 6.08551 2.05125 13.84734 0.018067 0.026255 0.017562 5.10751 2.80181 15.54369 0.003640 -0.004960 -0.006372 2.48027 7.00155 13.84734 0.018067 0.026255 0.017562 0.15312 7.15007 15.14508 0.040250 -0.026347 -0.003900 0.24282 2.47604 14.58005 -0.016614 0.002011 0.006606 3.75835 2.19977 15.14508 0.040250 -0.026347 -0.003900 3.84805 7.42633 14.58005 -0.016614 0.002011 0.006606 0.95209 1.19508 19.77799 -0.002100 -0.052610 0.042024 1.07335 7.04845 21.93025 -0.004428 -0.048934 -0.076382 4.55733 6.14537 19.77799 -0.002100 -0.052610 0.042024 4.67858 2.09815 21.93025 -0.004428 -0.048934 -0.076382 1.93006 0.04423 20.32960 0.001820 -0.031741 0.008641 2.02540 8.14767 21.37496 -0.029684 0.035404 0.023466 5.53530 4.99452 20.32960 0.001820 -0.031741 0.008641 5.63063 3.19737 21.37496 -0.029684 0.035404 0.023466 0.79450 4.77188 20.51077 0.029573 -0.009727 -0.048080 1.12254 2.93530 22.55370 0.024088 0.015679 -0.017673 4.39973 -0.17842 20.51077 0.029573 -0.009727 -0.048080 4.72777 7.88559 22.55370 0.024088 0.015679 -0.017673 1.70957 5.96552 19.92686 0.055026 -0.032807 0.021261 1.71666 1.89478 21.56273 -0.037755 -0.001580 -0.053035 5.31480 1.01523 19.92686 0.055026 -0.032807 0.021261 5.32189 6.84507 21.56273 -0.037755 -0.001580 -0.053035 2.46564 5.26444 23.67609 -0.032586 0.026478 -0.001698 2.45899 3.02317 18.87813 0.002731 0.052048 0.056925 6.07087 0.31414 23.67609 -0.032586 0.026478 -0.001698 6.06422 7.97347 18.87813 0.002731 0.052048 0.056925 0.35369 -0.12465 23.66406 0.024066 -0.063132 -0.016515 0.44895 7.79498 18.99123 -0.052403 0.038283 0.037034 3.95893 4.82565 23.66406 0.024066 -0.063132 -0.016515 4.05419 2.84468 18.99123 -0.052403 0.038283 0.037034 ----------------------------------------------------------------------------------- total drift: 0.003960 0.081494 0.016470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3887279353 eV energy without entropy= -504.3683308278 energy(sigma->0) = -504.37852938 d Force = 0.1254055E-01[ 0.656E-02, 0.185E-01] d Energy = 0.1256622E-01-0.257E-04 d Force =-0.2389275E+02[-0.238E+02,-0.240E+02] d Ewald =-0.2389270E+02-0.467E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012566 1 .order -0.012541 -0.018521 -0.006560 (g-gl).g = 0.406E-01 g.g = 0.434E-01 gl.gl = 0.463E-01 g(Force) = 0.434E-01 g(Stress)= 0.000E+00 ortho = 0.378E-02 gamma = 0.87643 trial = 0.39611 opt step = 0.61336 (harmonic = 0.61336) maximal distance =0.01248842 next E = -504.390501 (d E = -0.01434) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1980462E-02 (-0.1530999E+00) number of electron 319.9999998 magnetization augmentation part 24.2792264 magnetization free energy = -0.499232909896E+03 energy without entropy= -0.499212968116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3262464E-02 (-0.3233971E-02) number of electron 319.9999998 magnetization augmentation part 24.2668018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 0.9092 free energy = -0.499236172360E+03 energy without entropy= -0.499214900536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2772595E-02 (-0.3084484E-03) number of electron 319.9999998 magnetization augmentation part 24.3081509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6885 1.1588 0.2182 free energy = -0.499238944955E+03 energy without entropy= -0.499225801064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3436852E-02 (-0.1372331E-03) number of electron 319.9999998 magnetization augmentation part 24.2732647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 2.0259 0.9565 0.1966 free energy = -0.499235508103E+03 energy without entropy= -0.499214771547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1184507E-04 (-0.5805471E-04) number of electron 319.9999998 magnetization augmentation part 24.2782640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 2.1534 0.8576 0.8576 0.1948 free energy = -0.499235496258E+03 energy without entropy= -0.499215399254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8561979E-04 (-0.1312413E-03) number of electron 319.9999998 magnetization augmentation part 24.2767184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9278 2.2616 1.0116 1.0116 0.1954 0.1585 free energy = -0.499235581878E+03 energy without entropy= -0.499215372482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9567128E-04 (-0.1056415E-03) number of electron 319.9999998 magnetization augmentation part 24.2764133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 2.4436 1.1909 1.1909 0.8044 0.1949 0.1437 free energy = -0.499235486207E+03 energy without entropy= -0.499215161878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1417029E-05 (-0.2760340E-05) number of electron 319.9999998 magnetization augmentation part 24.2764133 magnetization free energy = -0.499235484790E+03 energy without entropy= -0.499215189975E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4984 2 -41.4984 3 -44.6171 4 -44.6171 5 -99.8985 6 -96.0622 7 -99.8985 8 -96.0620 9 -79.6692 10 -75.7602 11 -79.6692 12 -75.7600 13 -79.8876 14 -75.4122 15 -79.8876 16 -75.4124 17 -79.2006 18 -76.1883 19 -79.2006 20 -76.1881 21 -79.6272 22 -76.0129 23 -79.6272 24 -76.0130 25 -78.3689 26 -77.0387 27 -78.3689 28 -77.0387 29 -78.7255 30 -76.5143 31 -78.7255 32 -76.5143 33 -77.4122 34 -77.4130 35 -77.4122 36 -77.4129 37 -80.6029 38 -80.7321 39 -80.6029 40 -80.7321 41 -80.5068 42 -80.9110 43 -80.5068 44 -80.9110 45 -81.7100 46 -79.8665 47 -81.7100 48 -79.8665 49 -42.2757 50 -39.6312 51 -42.2757 52 -39.6313 53 -42.1059 54 -40.1217 55 -42.1059 56 -40.1217 57 -42.4868 58 -39.7117 59 -42.4868 60 -39.7117 61 -42.4798 62 -39.8096 63 -42.4798 64 -39.8095 65 -41.1064 66 -39.6811 67 -41.1065 68 -39.6810 69 -40.2880 70 -41.1785 71 -40.2880 72 -41.1784 73 -43.3114 74 -44.4868 75 -43.3114 76 -44.4868 77 -43.9732 78 -43.7759 79 -43.9732 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----------------------------------------------------------------------------------- -0.08028 -0.08901 15.10656 -0.046035 -0.016131 0.002027 3.52495 4.86128 15.10656 -0.046035 -0.016131 0.002027 6.81916 9.10557 21.18759 0.023427 0.033342 0.026316 3.21392 4.15528 21.18759 0.023427 0.033342 0.026316 3.14903 8.09186 18.83532 0.012713 0.186458 -0.181572 3.87009 1.68900 12.55215 -0.076826 0.159867 0.027746 6.75427 3.14157 18.83532 0.012713 0.186458 -0.181572 0.26486 6.63929 12.55215 -0.076826 0.159867 0.027746 0.78060 2.31828 18.68383 0.095860 -0.048126 0.039790 6.44264 7.68588 12.36840 0.061151 -0.067137 0.052566 4.38584 7.26858 18.68383 0.095860 -0.048126 0.039790 2.83740 2.73559 12.36840 0.061151 -0.067137 0.052566 3.15028 8.66363 20.26812 0.008574 0.094287 0.148982 3.85149 0.66233 11.54098 0.037932 -0.101060 -0.051428 6.75551 3.71334 20.26812 0.008574 0.094287 0.148982 0.24626 5.61263 11.54098 0.037932 -0.101060 -0.051428 3.11945 9.19558 17.89682 -0.001504 -0.070296 0.049878 3.61469 1.03198 13.95394 0.046337 0.029293 0.000446 6.72469 4.24528 17.89682 -0.001504 -0.070296 0.049878 0.00945 5.98228 13.95394 0.046337 0.029293 0.000446 1.97571 7.18154 18.74047 -0.177648 -0.151961 0.069902 5.22530 2.35387 12.67617 -0.077777 -0.024412 0.000071 5.58095 2.23124 18.74047 -0.177648 -0.151961 0.069902 1.62007 7.30417 12.67617 -0.077777 -0.024412 0.000071 1.38826 0.78400 16.34584 -0.009523 0.048469 0.095782 5.39905 8.97306 14.32406 -0.044570 -0.102050 -0.057099 4.99350 5.73430 16.34584 -0.009523 0.048469 0.095782 1.79381 4.02276 14.32406 -0.044570 -0.102050 -0.057099 2.25829 4.91772 16.91805 0.016965 0.088223 0.072391 4.85903 4.82464 13.65261 -0.020969 -0.031287 -0.018469 5.86353 -0.03257 16.91805 0.016965 0.088223 0.072391 1.25380 9.77493 13.65261 -0.020969 -0.031287 -0.018469 0.54516 7.85073 15.77001 -0.106898 0.017040 -0.009183 6.63629 1.95129 14.73545 -0.001605 -0.050275 0.019060 4.15040 2.90044 15.77001 -0.106898 0.017040 -0.009183 3.03105 6.90158 14.73545 -0.001605 -0.050275 0.019060 1.12953 0.58397 20.57669 -0.078552 0.058964 -0.029371 1.22892 8.01156 21.97565 0.170337 -0.066219 -0.079284 4.73476 5.53427 20.57669 -0.078552 0.058964 -0.029371 4.83415 3.06126 21.97565 0.170337 -0.066219 -0.079284 1.59742 5.34437 20.71059 0.010853 0.098110 0.058773 1.95772 2.69542 22.11613 0.059553 0.032055 0.003423 5.20266 0.39407 20.71059 0.010853 0.098110 0.058773 5.56296 7.64572 22.11613 0.059553 0.032055 0.003423 3.25442 5.19311 23.10444 0.096632 0.011313 -0.054556 3.22658 3.09726 19.49025 0.033902 -0.028084 -0.094131 6.85966 0.24281 23.10444 0.096632 0.011313 -0.054556 6.83182 8.04755 19.49025 0.033902 -0.028084 -0.094131 1.11152 1.38306 17.06764 0.018562 -0.042649 -0.076180 5.70437 8.45300 13.48719 0.034652 0.061577 0.074808 4.71676 6.33335 17.06764 0.018562 -0.042649 -0.076180 2.09913 3.50270 13.48719 0.034652 0.061577 0.074808 2.04299 0.17980 16.75218 -0.020475 0.010651 -0.018737 4.70086 9.64887 14.05409 0.055775 0.041378 0.005017 5.64822 5.13010 16.75218 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7.04462 21.91880 -0.012247 -0.034129 -0.067423 4.55661 6.14757 19.77730 0.007166 -0.058069 0.043949 4.68301 2.09432 21.91880 -0.012247 -0.034129 -0.067423 1.92997 0.04731 20.32774 0.044203 -0.057592 -0.005828 2.02849 8.14956 21.37395 -0.090477 0.036728 0.065934 5.53520 4.99760 20.32774 0.044203 -0.057592 -0.005828 5.63373 3.19927 21.37395 -0.090477 0.036728 0.065934 0.79443 4.77007 20.51420 0.009958 -0.018361 -0.061096 1.12330 2.93832 22.55317 -0.003513 0.017148 -0.004987 4.39966 -0.18023 20.51420 0.009958 -0.018361 -0.061096 4.72853 7.88861 22.55317 -0.003513 0.017148 -0.004987 1.70868 5.96439 19.93008 0.053349 -0.026448 0.005429 1.71642 1.89583 21.56431 -0.050807 -0.037069 -0.077402 5.31392 1.01409 19.93008 0.053349 -0.026448 0.005429 5.32166 6.84613 21.56431 -0.050807 -0.037069 -0.077402 2.46910 5.26650 23.67467 -0.067770 0.031866 0.024757 2.45725 3.02446 18.87781 0.013160 0.052465 0.062625 6.07434 0.31620 23.67467 -0.067770 0.031866 0.024757 6.06248 7.97475 18.87781 0.013160 0.052465 0.062625 0.35472 -0.12881 23.66714 0.028207 -0.066478 -0.015077 0.44832 7.79673 18.99125 -0.083953 0.046065 0.053841 3.95996 4.82148 23.66714 0.028207 -0.066478 -0.015077 4.05356 2.84644 18.99125 -0.083953 0.046065 0.053841 ----------------------------------------------------------------------------------- total drift: -0.034169 0.066548 0.011859 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3904783080 eV energy without entropy= -504.3701834939 energy(sigma->0) = -504.38033090 d Force = 0.1786072E-02[-0.260E-04, 0.360E-02] d Energy = 0.1750373E-02 0.357E-04 d Force =-0.1304871E+02[-0.130E+02,-0.131E+02] d Ewald =-0.1304871E+02-0.812E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1899348E-02 (-0.3545473E+00) number of electron 319.9999988 magnetization augmentation part 24.2774223 magnetization free energy = -0.499237385554E+03 energy without entropy= -0.499217287127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6328397E-02 (-0.6918616E-02) number of electron 319.9999988 magnetization augmentation part 24.2750638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 1.0311 free energy = -0.499243713952E+03 energy without entropy= -0.499223110737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3858448E-03 (-0.1421709E-03) number of electron 319.9999988 magnetization augmentation part 24.2930168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7754 1.1271 0.4236 free energy = -0.499244099796E+03 energy without entropy= -0.499226899041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3150987E-03 (-0.1040433E-03) number of electron 319.9999988 magnetization augmentation part 24.2659223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 2.1280 0.9738 0.1975 free energy = -0.499243784698E+03 energy without entropy= -0.499222499662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4729893E-03 (-0.1024411E-03) number of electron 319.9999988 magnetization augmentation part 24.2751293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 2.2002 0.9427 0.5074 0.2017 free energy = -0.499243311708E+03 energy without entropy= -0.499222900972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9876681E-04 (-0.2516263E-03) number of electron 319.9999988 magnetization augmentation part 24.2760174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 2.3700 1.0493 1.0493 0.2002 0.1430 free energy = -0.499243410475E+03 energy without entropy= -0.499223218264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1228216E-03 (-0.9148787E-04) number of electron 319.9999988 magnetization augmentation part 24.2777719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 2.4358 1.1694 1.1694 0.7322 0.2015 0.1434 free energy = -0.499243287654E+03 energy without entropy= -0.499223245676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1158969E-05 (-0.2136642E-05) number of electron 319.9999988 magnetization augmentation part 24.2777719 magnetization free energy = -0.499243286495E+03 energy without entropy= -0.499223196019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4923 2 -41.4923 3 -44.6226 4 -44.6226 5 -99.9019 6 -96.0605 7 -99.9019 8 -96.0607 9 -79.6668 10 -75.7623 11 -79.6668 12 -75.7624 13 -79.8848 14 -75.4058 15 -79.8848 16 -75.4056 17 -79.2211 18 -76.1786 19 -79.2211 20 -76.1787 21 -79.6222 22 -76.0120 23 -79.6222 24 -76.0119 25 -78.3657 26 -77.0420 27 -78.3657 28 -77.0419 29 -78.7309 30 -76.5094 31 -78.7309 32 -76.5094 33 -77.4103 34 -77.4110 35 -77.4102 36 -77.4111 37 -80.6040 38 -80.7151 39 -80.6040 40 -80.7151 41 -80.5147 42 -80.9093 43 -80.5147 44 -80.9093 45 -81.7115 46 -79.8693 47 -81.7115 48 -79.8693 49 -42.2835 50 -39.6541 51 -42.2835 52 -39.6539 53 -42.1020 54 -40.1374 55 -42.1020 56 -40.1374 57 -42.4825 58 -39.7040 59 -42.4825 60 -39.7040 61 -42.4961 62 -39.8013 63 -42.4961 64 -39.8014 65 -41.1018 66 -39.6799 67 -41.1018 68 -39.6801 69 -40.2747 70 -41.1812 71 -40.2746 72 -41.1813 73 -43.3236 74 -44.4548 75 -43.3236 76 -44.4548 77 -43.9800 78 -43.7623 79 -43.9800 80 -43.7623 81 -43.5766 82 -44.9662 83 -43.5766 84 -44.9662 85 -43.6603 86 -43.9470 87 -43.6603 88 -43.9470 89 -45.5532 90 -43.2733 91 -45.5532 92 -43.2733 93 -45.4140 94 -43.0506 95 -45.4140 96 -43.0506 E-fermi : -1.8910 XC(G=0): -4.3507 alpha+bet : -3.1374 Fermi energy: -1.8910378733 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3558 2.00000 2 -28.3403 2.00000 3 -26.3881 2.00000 4 -26.3799 2.00000 5 -25.6747 2.00000 6 -25.6376 2.00000 7 -25.4504 2.00000 8 -25.4004 2.00000 9 -25.2306 2.00000 10 -25.0955 2.00000 11 -25.0341 2.00000 12 -25.0117 2.00000 13 -24.5291 2.00000 14 -24.5280 2.00000 15 -24.4612 2.00000 16 -24.4421 2.00000 17 -24.1828 2.00000 18 -24.1758 2.00000 19 -24.1556 2.00000 20 -24.1483 2.00000 21 -24.0054 2.00000 22 -23.9341 2.00000 23 -23.4667 2.00000 24 -23.4500 2.00000 25 -23.1169 2.00000 26 -23.1013 2.00000 27 -22.1636 2.00000 28 -22.1496 2.00000 29 -21.8430 2.00000 30 -21.8380 2.00000 31 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0.188E-04 0.936E-04 0.288E-02 0.705E+02 -.110E+02 -.230E+03 -.773E+02 0.119E+02 0.235E+03 0.683E+01 -.814E+00 -.472E+01 0.819E-03 -.342E-03 0.540E-03 0.373E+02 0.267E+01 -.237E+01 -.436E+02 -.321E+01 -.254E+01 0.630E+01 0.569E+00 0.492E+01 0.130E-04 0.112E-03 0.291E-02 -.619E+02 0.268E+02 -.232E+03 0.681E+02 -.300E+02 0.237E+03 -.615E+01 0.319E+01 -.465E+01 -.711E-03 0.534E-03 -.189E-03 -.318E+02 0.141E+02 -.164E+02 0.380E+02 -.160E+02 0.127E+02 -.622E+01 0.188E+01 0.372E+01 0.108E-03 -.294E-04 0.270E-02 -.619E+02 0.268E+02 -.232E+03 0.681E+02 -.300E+02 0.237E+03 -.615E+01 0.319E+01 -.465E+01 -.712E-03 0.533E-03 -.189E-03 -.318E+02 0.141E+02 -.164E+02 0.380E+02 -.160E+02 0.127E+02 -.622E+01 0.188E+01 0.372E+01 0.109E-03 -.431E-04 0.267E-02 ----------------------------------------------------------------------------------------------- 0.124E+02 0.718E+02 0.773E+02 -.355E-12 -.504E-12 0.122E-11 -.124E+02 -.717E+02 -.781E+02 -.280E-02 0.688E-03 0.787E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08165 -0.08959 15.10644 -0.040256 -0.011426 0.007898 3.52359 4.86071 15.10644 -0.040256 -0.011426 0.007898 6.82003 9.10546 21.18774 0.038727 0.027072 0.032903 3.21480 4.15516 21.18774 0.038727 0.027072 0.032903 3.14839 8.09410 18.83540 0.003295 0.078700 -0.087496 3.86965 1.68923 12.55352 -0.062593 0.086763 0.022565 6.75363 3.14381 18.83540 0.003295 0.078700 -0.087496 0.26442 6.63952 12.55352 -0.062593 0.086763 0.022565 0.78033 2.32016 18.68243 0.067430 -0.021517 0.034271 6.44158 7.68542 12.37018 0.079618 -0.086581 0.037657 4.38556 7.27046 18.68243 0.067430 -0.021517 0.034271 2.83635 2.73513 12.37018 0.079618 -0.086581 0.037657 3.15323 8.66738 20.26951 0.006627 0.080707 0.104815 3.85392 0.66006 11.54298 0.026904 -0.036647 -0.003121 6.75846 3.71708 20.26951 0.006627 0.080707 0.104815 0.24868 5.61036 11.54298 0.026904 -0.036647 -0.003121 3.11639 9.19614 17.89726 -0.010670 -0.025832 0.006852 3.61359 1.03050 13.95619 0.053725 0.062388 -0.030429 6.72162 4.24585 17.89726 -0.010670 -0.025832 0.006852 0.00836 5.98079 13.95619 0.053725 0.062388 -0.030429 1.97465 7.18163 18.74687 -0.131580 -0.103984 0.060568 5.22517 2.35466 12.67891 -0.102972 -0.035321 -0.010035 5.57989 2.23133 18.74687 -0.131580 -0.103984 0.060568 1.61993 7.30496 12.67891 -0.102972 -0.035321 -0.010035 1.38713 0.78298 16.34598 0.009587 0.024312 0.067692 5.39840 8.97252 14.32226 -0.009509 -0.099416 0.039117 4.99237 5.73328 16.34598 0.009587 0.024312 0.067692 1.79317 4.02223 14.32226 -0.009509 -0.099416 0.039117 2.25705 4.91932 16.91577 -0.002689 0.023565 0.053138 4.85738 4.82320 13.65415 0.004613 -0.029631 -0.038074 5.86228 -0.03097 16.91577 -0.002689 0.023565 0.053138 1.25215 9.77349 13.65415 0.004613 -0.029631 -0.038074 0.54476 7.85166 15.77118 -0.115387 -0.019951 -0.038256 6.63603 1.95020 14.73580 -0.011866 -0.059632 0.035734 4.15000 2.90136 15.77118 -0.115387 -0.019951 -0.038256 3.03079 6.90049 14.73580 -0.011866 -0.059632 0.035734 1.13036 0.58713 20.57455 -0.094212 0.029677 0.016199 1.23089 8.00659 21.97145 0.164919 -0.083883 -0.085212 4.73560 5.53742 20.57455 -0.094212 0.029677 0.016199 4.83613 3.05629 21.97145 0.164919 -0.083883 -0.085212 1.59609 5.34427 20.71520 0.020195 0.076103 0.098476 1.95801 2.69585 22.11708 0.083493 0.049049 0.007116 5.20133 0.39397 20.71520 0.020195 0.076103 0.098476 5.56324 7.64615 22.11708 0.083493 0.049049 0.007116 3.26091 5.19004 23.10556 0.059754 0.016036 -0.041793 3.22455 3.09932 19.48927 0.027774 -0.008467 -0.052853 6.86615 0.23974 23.10556 0.059754 0.016036 -0.041793 6.82979 8.04961 19.48927 0.027774 -0.008467 -0.052853 1.10984 1.38354 17.06514 0.010047 -0.021296 -0.046016 5.70746 8.45271 13.48970 0.029870 0.032222 0.005676 4.71507 6.33384 17.06514 0.010047 -0.021296 -0.046016 2.10222 3.50242 13.48970 0.029870 0.032222 0.005676 2.04136 0.17921 16.75424 -0.030922 0.019322 -0.025502 4.70278 9.64867 14.05268 0.011280 0.068591 -0.019149 5.64659 5.12950 16.75424 -0.030922 0.019322 -0.025502 1.09755 4.69838 14.05268 0.011280 0.068591 -0.019149 1.45386 4.50787 16.54465 -0.067472 -0.022119 -0.030311 5.74505 5.27815 13.75443 -0.008956 0.004773 -0.018798 5.05909 9.45817 16.54465 -0.067472 -0.022119 -0.030311 2.13981 0.32785 13.75443 -0.008956 0.004773 -0.018798 1.97287 5.80418 17.22115 -0.014939 -0.005888 -0.055389 4.99156 4.03447 13.06481 -0.014221 -0.012458 0.027557 5.57811 0.85388 17.22115 -0.014939 -0.005888 -0.055389 1.38632 8.98477 13.06481 -0.014221 -0.012458 0.027557 1.49923 7.75064 15.53779 0.055584 0.005565 -0.003072 6.08445 2.04896 13.84852 0.017601 0.037954 0.000886 5.10447 2.80034 15.53779 0.055584 0.005565 -0.003072 2.47921 6.99926 13.84852 0.017601 0.037954 0.000886 0.14830 7.14979 15.14807 0.067598 0.018492 0.040687 0.24187 2.47396 14.58144 0.010634 0.023883 -0.007960 3.75353 2.19949 15.14807 0.067598 0.018492 0.040687 3.84710 7.42425 14.58144 0.010634 0.023883 -0.007960 0.95043 1.19976 19.77680 0.006127 -0.036770 0.012104 1.08395 7.03876 21.90170 -0.013560 -0.006994 -0.060475 4.55566 6.15006 19.77680 0.006127 -0.036770 0.012104 4.68919 2.08846 21.90170 -0.013560 -0.006994 -0.060475 1.93033 0.05105 20.32501 0.060062 -0.065538 -0.007798 2.03189 8.15268 21.37326 -0.095175 0.037749 0.065278 5.53556 5.00134 20.32501 0.060062 -0.065538 -0.007798 5.63713 3.20239 21.37326 -0.095175 0.037749 0.065278 0.79443 4.76728 20.51840 0.001155 -0.015844 -0.066443 1.12434 2.94282 22.55235 -0.020433 0.015112 0.001324 4.39967 -0.18302 20.51840 0.001155 -0.015844 -0.066443 4.72958 7.89311 22.55235 -0.020433 0.015112 0.001324 1.70802 5.96246 19.93473 0.056293 0.001104 -0.028332 1.71551 1.89693 21.56568 -0.056240 -0.049093 -0.086456 5.31326 1.01217 19.93473 0.056293 0.001104 -0.028332 5.32074 6.84722 21.56568 -0.056240 -0.049093 -0.086456 2.47328 5.26980 23.67293 -0.036837 0.031095 0.003933 2.45492 3.02689 18.87806 -0.001136 0.045948 0.041547 6.07852 0.31950 23.67293 -0.036837 0.031095 0.003933 6.06015 7.97718 18.87806 -0.001136 0.045948 0.041547 0.35651 -0.13551 23.67138 0.031105 -0.070310 -0.013045 0.44647 7.79976 18.99188 -0.062393 0.032417 0.032021 3.96174 4.81479 23.67138 0.031105 -0.070310 -0.013045 4.05170 2.84946 18.99188 -0.062393 0.032417 0.032021 ----------------------------------------------------------------------------------- total drift: -0.023383 0.058573 0.004992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4005483073 eV energy without entropy= -504.3804578321 energy(sigma->0) = -504.39050307 d Force = 0.1003848E-01[ 0.806E-02, 0.120E-01] d Energy = 0.1007000E-01-0.315E-04 d Force =-0.1918744E+02[-0.191E+02,-0.192E+02] d Ewald =-0.1918738E+02-0.657E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010070 1 .order -0.010038 -0.012015 -0.008062 (g-gl).g = 0.575E-01 g.g = 0.514E-01 gl.gl = 0.434E-01 g(Force) = 0.514E-01 g(Stress)= 0.000E+00 ortho =-0.120E-03 gamma = 1.32436 trial = 0.23430 opt step = 0.71216 (harmonic = 0.71216) maximal distance =0.01972207 next E = -504.408738 (d E = -0.01826) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2116112E-01 (-0.1471286E+01) number of electron 319.9999977 magnetization augmentation part 24.2775485 magnetization free energy = -0.499222126536E+03 energy without entropy= -0.499202405059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2620510E-01 (-0.2865214E-01) number of electron 319.9999977 magnetization augmentation part 24.2749218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.499248331638E+03 energy without entropy= -0.499227646695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1060173E-02 (-0.5968904E-03) number of electron 319.9999977 magnetization augmentation part 24.3062202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8065 1.1313 0.4817 free energy = -0.499249391811E+03 energy without entropy= -0.499236406501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4946078E-03 (-0.4475897E-03) number of electron 319.9999977 magnetization augmentation part 24.2556054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 2.1368 0.9739 0.2132 free energy = -0.499248897203E+03 energy without entropy= -0.499227445286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2100822E-02 (-0.3978443E-03) number of electron 319.9999977 magnetization augmentation part 24.2695348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 2.2131 0.9353 0.5628 0.2236 free energy = -0.499246796381E+03 energy without entropy= -0.499225997549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3190983E-03 (-0.9198474E-03) number of electron 319.9999977 magnetization augmentation part 24.2736011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 2.3797 1.0405 1.0405 0.2201 0.1454 free energy = -0.499247115479E+03 energy without entropy= -0.499227197722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5060744E-03 (-0.3103882E-03) number of electron 319.9999977 magnetization augmentation part 24.2807763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 2.4336 1.1683 1.1683 0.7363 0.2240 0.1480 free energy = -0.499246609405E+03 energy without entropy= -0.499227442238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5849036E-04 (-0.1268328E-04) number of electron 319.9999977 magnetization augmentation part 24.2777097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 2.4058 1.1908 1.1908 0.9804 0.9804 0.2235 0.1476 free energy = -0.499246550914E+03 energy without entropy= -0.499226807781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6942653E-05 (-0.2040332E-05) number of electron 319.9999977 magnetization augmentation part 24.2777097 magnetization free energy = -0.499246557857E+03 energy without entropy= -0.499226956863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4823 2 -41.4823 3 -44.6324 4 -44.6324 5 -99.9093 6 -96.0572 7 -99.9093 8 -96.0571 9 -79.6625 10 -75.7676 11 -79.6625 12 -75.7680 13 -79.8792 14 -75.3922 15 -79.8792 16 -75.3917 17 -79.2639 18 -76.1565 19 -79.2639 20 -76.1567 21 -79.6122 22 -76.0106 23 -79.6122 24 -76.0103 25 -78.3610 26 -77.0507 27 -78.3610 28 -77.0507 29 -78.7434 30 -76.5007 31 -78.7434 32 -76.5007 33 -77.4087 34 -77.4086 35 -77.4088 36 -77.4086 37 -80.6061 38 -80.6788 39 -80.6061 40 -80.6788 41 -80.5301 42 -80.9053 43 -80.5301 44 -80.9053 45 -81.7142 46 -79.8751 47 -81.7142 48 -79.8751 49 -42.3018 50 -39.7033 51 -42.3018 52 -39.7034 53 -42.0961 54 -40.1719 55 -42.0961 56 -40.1719 57 -42.4749 58 -39.6896 59 -42.4749 60 -39.6895 61 -42.5316 62 -39.7861 63 -42.5316 64 -39.7860 65 -41.0933 66 -39.6800 67 -41.0933 68 -39.6799 69 -40.2496 70 -41.1892 71 -40.2496 72 -41.1891 73 -43.3489 74 -44.3806 75 -43.3489 76 -44.3806 77 -43.9929 78 -43.7308 79 -43.9929 80 -43.7308 81 -43.5630 82 -44.9759 83 -43.5630 84 -44.9759 85 -43.6981 86 -43.9528 87 -43.6981 88 -43.9528 89 -45.5362 90 -43.2887 91 -45.5362 92 -43.2887 93 -45.4215 94 -43.0723 95 -45.4215 96 -43.0723 E-fermi : -1.8878 XC(G=0): -4.3495 alpha+bet : -3.1374 Fermi energy: -1.8878331385 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3468 2.00000 2 -28.3312 2.00000 3 -26.3831 2.00000 4 -26.3750 2.00000 5 -25.6758 2.00000 6 -25.6427 2.00000 7 -25.4177 2.00000 8 -25.3779 2.00000 9 -25.2481 2.00000 10 -25.1094 2.00000 11 -25.0389 2.00000 12 -25.0159 2.00000 13 -24.5446 2.00000 14 -24.5420 2.00000 15 -24.4314 2.00000 16 -24.4116 2.00000 17 -24.2054 2.00000 18 -24.1835 2.00000 19 -24.1639 2.00000 20 -24.1361 2.00000 21 -23.9911 2.00000 22 -23.9093 2.00000 23 -23.4792 2.00000 24 -23.4634 2.00000 25 -23.1190 2.00000 26 -23.1036 2.00000 27 -22.1584 2.00000 28 -22.1436 2.00000 29 -21.8425 2.00000 30 -21.8370 2.00000 31 -21.6239 2.00000 32 -21.5382 2.00000 33 -21.2066 2.00000 34 -21.1125 2.00000 35 -20.3571 2.00000 36 -20.3259 2.00000 37 -20.3062 2.00000 38 -20.2716 2.00000 39 -20.1223 2.00000 40 -20.0290 2.00000 41 -14.6545 2.00000 42 -14.2649 2.00000 43 -14.1996 2.00000 44 -14.1810 2.00000 45 -13.6780 2.00000 46 -13.4832 2.00000 47 -13.3662 2.00000 48 -13.3110 2.00000 49 -13.2361 2.00000 50 -12.8784 2.00000 51 -12.8582 2.00000 52 -12.7059 2.00000 53 -12.6319 2.00000 54 -12.5558 2.00000 55 -11.8593 2.00000 56 -11.7169 2.00000 57 -11.6212 2.00000 58 -11.4878 2.00000 59 -11.4291 2.00000 60 -11.4145 2.00000 61 -11.3070 2.00000 62 -11.3055 2.00000 63 -11.1958 2.00000 64 -11.0512 2.00000 65 -10.8794 2.00000 66 -10.8373 2.00000 67 -10.6199 2.00000 68 -10.5980 2.00000 69 -10.5158 2.00000 70 -10.3887 2.00000 71 -10.2001 2.00000 72 -10.1248 2.00000 73 -10.0468 2.00000 74 -9.9929 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0.114E-11 -.153E-12 -.988E-12 -.125E+02 -.693E+02 -.797E+02 -.212E-01 0.207E-01 0.228E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08443 -0.09077 15.10620 -0.026190 -0.005042 0.018676 3.52080 4.85953 15.10620 -0.026190 -0.005042 0.018676 6.82182 9.10523 21.18806 0.067797 0.013246 0.046773 3.21659 4.15494 21.18806 0.067797 0.013246 0.046773 3.14710 8.09867 18.83557 -0.015659 -0.140271 0.109283 3.86876 1.68970 12.55631 -0.031454 -0.062873 0.009012 6.75233 3.14838 18.83557 -0.015659 -0.140271 0.109283 0.26352 6.63999 12.55631 -0.031454 -0.062873 0.009012 0.77976 2.32400 18.67959 0.009904 0.036841 0.019543 6.43943 7.68448 12.37381 0.119301 -0.124806 0.005695 4.38500 7.27430 18.67959 0.009904 0.036841 0.019543 2.83420 2.73418 12.37381 0.119301 -0.124806 0.005695 3.15924 8.67502 20.27236 0.000241 0.057883 0.019303 3.85885 0.65543 11.54705 0.007997 0.100103 0.083016 6.76448 3.72472 20.27236 0.000241 0.057883 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18.87858 -0.029803 0.033314 -0.001608 6.08704 0.32623 23.66937 0.033750 0.027805 -0.042827 6.05540 7.98213 18.87858 -0.029803 0.033314 -0.001608 0.36015 -0.14917 23.68003 0.031490 -0.074845 -0.013623 0.44269 7.80593 18.99317 -0.017596 0.005285 -0.013067 3.96539 4.80112 23.68003 0.031490 -0.074845 -0.013623 4.04792 2.85564 18.99317 -0.017596 0.005285 -0.013067 ----------------------------------------------------------------------------------- total drift: -0.051033 0.012973 0.026926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4086743415 eV energy without entropy= -504.3890733477 energy(sigma->0) = -504.39887384 d Force = 0.7885563E-02[-0.671E-03, 0.164E-01] d Energy = 0.8126034E-02-0.240E-03 d Force =-0.3875784E+02[-0.385E+02,-0.390E+02] d Ewald =-0.3875719E+02-0.647E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2408104E-04 (-0.6800744E+00) number of electron 319.9999982 magnetization augmentation part 24.2803188 magnetization free energy = -0.499246526833E+03 energy without entropy= -0.499228174029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1522339E-01 (-0.1391875E-01) number of electron 319.9999982 magnetization augmentation part 24.2485285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 0.5800 free energy = -0.499261750222E+03 energy without entropy= -0.499240335387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9812925E-03 (-0.9359016E-03) number of electron 319.9999982 magnetization augmentation part 24.3030685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6106 0.9616 0.2596 free energy = -0.499260768930E+03 energy without entropy= -0.499248457477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2915097E-02 (-0.1981884E-03) number of electron 319.9999982 magnetization augmentation part 24.2635540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 2.0048 0.9685 0.2205 free energy = -0.499257853833E+03 energy without entropy= -0.499236792421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9113136E-04 (-0.1913783E-03) number of electron 319.9999982 magnetization augmentation part 24.2847628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0811 2.3251 0.8920 0.8920 0.2155 free energy = -0.499257762702E+03 energy without entropy= -0.499240290042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3273271E-03 (-0.7872318E-04) number of electron 319.9999982 magnetization augmentation part 24.2731273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 2.3613 0.8949 0.8949 0.2150 0.2883 free energy = -0.499257435375E+03 energy without entropy= -0.499237689693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8520667E-05 (-0.1182440E-03) number of electron 319.9999982 magnetization augmentation part 24.2734486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 2.4641 1.0552 1.0552 0.7709 0.2154 0.1509 free energy = -0.499257426854E+03 energy without entropy= -0.499237692962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2972016E-04 (-0.2262539E-04) number of electron 319.9999982 magnetization augmentation part 24.2747019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 2.5093 1.2477 1.2477 0.9209 0.9209 0.2153 0.1505 free energy = -0.499257397134E+03 energy without entropy= -0.499237823123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4859248E-06 (-0.1219466E-05) number of electron 319.9999982 magnetization augmentation part 24.2747019 magnetization free energy = -0.499257397620E+03 energy without entropy= -0.499237634160E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4759 2 -41.4758 3 -44.6350 4 -44.6350 5 -99.9212 6 -96.0465 7 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0.004 -0.012 0.042 -0.006 0.017 -0.001 -0.008 -0.011 0.002 0.001 0.001 -0.000 0.012 0.012 0.009 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289384 Edisp (eV): -5.16455 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78310.07271 78253.08817-84862.70212 -205.58175 625.59894 54.43594 Hartree 83048.53434 83232.36066-77310.57466 -79.87540 300.20949 63.51771 E(xc) -1469.19018 -1470.66315 -1472.27134 -0.69326 1.68964 -0.03384 Local ************************157843.45594 254.61939 -845.58846 -127.08551 n-local -843.79343 -838.72340 -852.75262 -1.59750 2.56158 0.56263 augment 204.86826 213.04193 217.70527 1.92958 -5.31039 0.72580 Kinetic 6036.10269 6141.06954 6226.34729 30.03924 -78.76224 9.27685 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68803 -6.82452 -5.82669 0.02319 0.13232 -0.03841 ------------------------------------------------------------------------------------- Total 1.81013 -3.65819 -3.88030 -1.13651 0.53088 1.36116 in kB 1.56250 -3.15776 -3.34949 -0.98103 0.45826 1.17496 external pressure = -1.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.018366 3.51873 4.85873 15.10631 -0.010112 -0.001971 0.018366 6.82384 9.10527 21.18889 0.074709 0.005594 0.058794 3.21861 4.15497 21.18889 0.074709 0.005594 0.058794 3.14608 8.09959 18.83717 -0.029854 -0.044271 0.085662 3.86778 1.68913 12.55816 0.028086 -0.112670 0.058324 6.75132 3.14929 18.83717 -0.029854 -0.044271 0.085662 0.26254 6.63942 12.55816 0.028086 -0.112670 0.058324 0.77955 2.32687 18.67810 -0.008228 0.030477 0.022356 6.43973 7.68220 12.37612 0.042170 -0.059735 -0.020862 4.38479 7.27717 18.67810 -0.008228 0.030477 0.022356 2.83449 2.73191 12.37612 0.042170 -0.059735 -0.020862 3.16295 8.68051 20.27438 -0.006959 0.027267 -0.045688 3.86201 0.65393 11.55069 -0.010076 0.077286 0.036004 6.76819 3.73022 20.27438 -0.006959 0.027267 -0.045688 0.25677 5.60423 11.55069 -0.010076 0.077286 0.036004 3.10607 9.19879 17.89773 -0.018098 -0.036820 -0.004940 3.61082 1.02725 13.96238 0.058228 0.096075 -0.083009 6.71130 4.24850 17.89773 -0.018098 -0.036820 -0.004940 0.00559 5.97754 13.96238 0.058228 0.096075 -0.083009 1.97065 7.18189 18.76847 0.022322 0.033395 0.029043 5.22266 2.35641 12.68758 -0.099167 -0.042023 -0.034852 5.57589 2.23160 18.76847 0.022322 0.033395 0.029043 1.61743 7.30671 12.68758 -0.099167 -0.042023 -0.034852 1.38394 0.77923 16.34665 -0.009190 0.005779 -0.029698 5.39700 8.96951 14.31976 0.001808 -0.035790 0.212236 4.98917 5.72953 16.34665 -0.009190 0.005779 -0.029698 1.79176 4.01921 14.31976 0.001808 -0.035790 0.212236 2.25235 4.92319 16.90838 -0.051004 -0.069662 0.037482 4.85274 4.81810 13.65807 0.049401 0.007926 -0.062337 5.85758 -0.02710 16.90838 -0.051004 -0.069662 0.037482 1.24751 9.76840 13.65807 0.049401 0.007926 -0.062337 0.54173 7.85334 15.77368 -0.006722 -0.065585 -0.069202 6.63477 1.94555 14.73792 0.011042 -0.034044 0.046727 4.14696 2.90305 15.77368 -0.006722 -0.065585 -0.069202 3.02953 6.89584 14.73792 0.011042 -0.034044 0.046727 1.13127 0.59718 20.56906 -0.048748 -0.077365 0.089870 1.23964 7.98829 21.95612 0.054405 -0.085696 -0.037863 4.73651 5.54748 20.56906 -0.048748 -0.077365 0.089870 4.84487 3.03799 21.95612 0.054405 -0.085696 -0.037863 1.59232 5.34439 20.73286 0.019316 0.049358 0.104729 1.96070 2.69836 22.12033 0.038380 0.018393 -0.007797 5.19756 0.39410 20.73286 0.019316 0.049358 0.104729 5.56594 7.64865 22.12033 0.038380 0.018393 -0.007797 3.28196 5.18023 23.10924 0.008868 0.011506 0.024410 3.21792 3.10651 19.48647 -0.019446 0.046282 0.057789 6.88719 0.22994 23.10924 0.008868 0.011506 0.024410 6.82315 8.05681 19.48647 -0.019446 0.046282 0.057789 1.10418 1.38545 17.05710 -0.006373 0.029409 0.028015 5.71796 8.45138 13.49612 0.005118 -0.029391 -0.130002 4.70941 6.33575 17.05710 -0.006373 0.029409 0.028015 2.11273 3.50109 13.49612 0.005118 -0.029391 -0.130002 2.03529 0.17775 16.76049 -0.010610 -0.000228 -0.010757 4.70802 9.64975 14.04708 -0.037024 0.070714 -0.040638 5.64053 5.12805 16.76049 -0.010610 -0.000228 -0.010757 1.10279 4.69946 14.04708 -0.037024 0.070714 -0.040638 1.45414 4.50132 16.53366 -0.012291 0.026524 -0.001267 5.73973 5.27531 13.75353 -0.009138 0.019996 0.008990 5.05938 9.45162 16.53366 -0.012291 0.026524 -0.001267 2.13450 0.32501 13.75353 -0.009138 0.019996 0.008990 1.96094 5.80726 17.20517 -0.040688 0.033585 -0.048965 4.99127 4.03219 13.06681 -0.034649 -0.049311 0.017538 5.56618 0.85696 17.20517 -0.040688 0.033585 -0.048965 1.38603 8.98248 13.06681 -0.034649 -0.049311 0.017538 1.49491 7.74807 15.52637 -0.023023 0.039719 0.044485 6.08287 2.04569 13.85069 0.006622 0.041872 -0.016426 5.10015 2.79778 15.52637 -0.023023 0.039719 0.044485 2.47763 6.99599 13.85069 0.006622 0.041872 -0.016426 0.14102 7.15000 15.15527 0.046419 0.004576 0.030818 0.24047 2.47072 14.58381 -0.011453 0.012071 -0.009355 3.74626 2.19971 15.15527 0.046419 0.004576 0.030818 3.84570 7.42102 14.58381 -0.011453 0.012071 -0.009355 0.94737 1.20806 19.77444 0.002849 0.005565 -0.049755 1.10415 7.02040 21.84474 -0.013169 0.021526 -0.040212 4.55260 6.15835 19.77444 0.002849 0.005565 -0.049755 4.70939 2.07010 21.84474 -0.013169 0.021526 -0.040212 1.93278 0.06228 20.31586 0.015349 -0.031767 0.023354 2.04158 8.16348 21.37191 -0.026373 0.034484 0.009828 5.53801 5.01257 20.31586 0.015349 -0.031767 0.023354 5.64681 3.21319 21.37191 -0.026373 0.034484 0.009828 0.79423 4.75793 20.53119 0.018337 0.020786 -0.060750 1.12708 2.95781 22.54982 0.005859 -0.004903 -0.014502 4.39947 -0.19237 20.53119 0.018337 0.020786 -0.060750 4.73232 7.90810 22.54982 0.005859 -0.004903 -0.014502 1.70670 5.95689 19.94873 0.061106 0.022425 -0.046180 1.71159 1.89953 21.56879 -0.038038 -0.003810 -0.057309 5.31194 1.00660 19.94873 0.061106 0.022425 -0.046180 5.31682 6.84983 21.56879 -0.038038 -0.003810 -0.057309 2.48751 5.28105 23.66659 0.039034 0.026923 -0.042546 2.44683 3.03534 18.87888 -0.024388 0.030011 -0.009225 6.09275 0.33076 23.66659 0.039034 0.026923 -0.042546 6.05207 7.98564 18.87888 -0.024388 0.030011 -0.009225 0.36283 -0.15861 23.68517 -0.003984 -0.056939 -0.036650 0.44012 7.80981 18.99379 -0.000623 -0.007540 -0.034033 3.96807 4.79169 23.68517 -0.003984 -0.056939 -0.036650 4.04536 2.85952 18.99379 -0.000623 -0.007540 -0.034033 ----------------------------------------------------------------------------------- total drift: -0.028455 0.005709 0.002085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4219513113 eV energy without entropy= -504.4021878520 energy(sigma->0) = -504.41206958 d Force = 0.1335982E-01[ 0.912E-02, 0.176E-01] d Energy = 0.1327697E-01 0.829E-04 d Force =-0.2449135E+02[-0.244E+02,-0.246E+02] d Ewald =-0.2449132E+02-0.232E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013277 1 .order -0.013360 -0.017604 -0.009116 (g-gl).g = 0.538E-01 g.g = 0.640E-01 gl.gl = 0.514E-01 g(Force) = 0.640E-01 g(Stress)= 0.000E+00 ortho =-0.141E-02 gamma = 1.04562 trial = 0.28170 opt step = 0.62978 (harmonic = 0.58421) maximal distance =0.01910440 next E = -504.427427 (d E = -0.01875) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1457764E-01 (-0.1036604E+01) number of electron 319.9999991 magnetization augmentation part 24.2772984 magnetization free energy = -0.499242819498E+03 energy without entropy= -0.499225074819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2275512E-01 (-0.2118632E-01) number of electron 319.9999990 magnetization augmentation part 24.2414234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6063 0.6063 free energy = -0.499265574618E+03 energy without entropy= -0.499244222803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1531830E-02 (-0.1826746E-02) number of electron 319.9999991 magnetization augmentation part 24.3033983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6222 0.9660 0.2785 free energy = -0.499264042788E+03 energy without entropy= -0.499253726296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3906950E-02 (-0.3004923E-03) number of electron 319.9999990 magnetization augmentation part 24.2562968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 1.9963 0.9693 0.2299 free energy = -0.499260135838E+03 energy without entropy= -0.499238909768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1090766E-03 (-0.2828338E-03) number of electron 319.9999991 magnetization augmentation part 24.2843111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.3396 0.8867 0.8867 0.2231 free energy = -0.499260026762E+03 energy without entropy= -0.499243898005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6645127E-03 (-0.8230487E-04) number of electron 319.9999991 magnetization augmentation part 24.2683358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 2.3960 0.8888 0.8888 0.2228 0.6143 free energy = -0.499259362249E+03 energy without entropy= -0.499239731761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6472121E-04 (-0.1353583E-03) number of electron 319.9999991 magnetization augmentation part 24.2695567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 2.4672 1.0662 1.0662 0.7743 0.2229 0.1579 free energy = -0.499259426970E+03 energy without entropy= -0.499240004637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8040481E-04 (-0.6770351E-04) number of electron 319.9999991 magnetization augmentation part 24.2710821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 2.5000 1.1888 1.1888 0.8881 0.8881 0.2228 0.1544 free energy = -0.499259346566E+03 energy without entropy= -0.499240110300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2403372E-05 (-0.1813799E-05) number of electron 319.9999991 magnetization augmentation part 24.2710821 magnetization free energy = -0.499259344162E+03 energy without entropy= -0.499239794112E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4694 2 -41.4694 3 -44.6377 4 -44.6377 5 -99.9364 6 -96.0365 7 -99.9364 8 -96.0363 9 -79.7008 10 -75.7718 11 -79.7008 12 -75.7718 13 -79.8935 14 -75.3665 15 -79.8935 16 -75.3665 17 -79.2674 18 -76.1263 19 -79.2674 20 -76.1262 21 -79.6476 22 -75.9856 23 -79.6476 24 -75.9857 25 -78.3612 26 -77.0352 27 -78.3612 28 -77.0353 29 -78.7565 30 -76.4989 31 -78.7565 32 -76.4989 33 -77.4211 34 -77.4099 35 -77.4211 36 -77.4098 37 -80.6144 38 -80.6428 39 -80.6144 40 -80.6428 41 -80.5253 42 -80.8801 43 -80.5253 44 -80.8801 45 -81.7124 46 -79.8902 47 -81.7124 48 -79.8902 49 -42.3213 50 -39.6806 51 -42.3213 52 -39.6807 53 -42.1295 54 -40.1009 55 -42.1295 56 -40.1009 57 -42.4831 58 -39.6936 59 -42.4831 60 -39.6936 61 -42.5285 62 -39.8011 63 -42.5285 64 -39.8010 65 -41.0483 66 -39.6634 67 -41.0484 68 -39.6633 69 -40.3120 70 -41.1535 71 -40.3120 72 -41.1534 73 -43.3631 74 -44.3335 75 -43.3630 76 -44.3335 77 -43.9362 78 -43.7874 79 -43.9362 80 -43.7874 81 -43.4918 82 -44.9205 83 -43.4918 84 -44.9205 85 -43.6657 86 -43.8727 87 -43.6657 88 -43.8727 89 -45.5299 90 -43.3050 91 -45.5299 92 -43.3050 93 -45.3985 94 -43.1147 95 -45.3985 96 -43.1147 E-fermi : -1.8757 XC(G=0): -4.3595 alpha+bet : -3.1374 Fermi energy: -1.8756898215 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3313 2.00000 2 -28.3154 2.00000 3 -26.3673 2.00000 4 -26.3594 2.00000 5 -25.6345 2.00000 6 -25.5930 2.00000 7 -25.4150 2.00000 8 -25.3711 2.00000 9 -25.2320 2.00000 10 -25.0891 2.00000 11 -25.0068 2.00000 12 -24.9912 2.00000 13 -24.5600 2.00000 14 -24.5582 2.00000 15 -24.4497 2.00000 16 -24.4302 2.00000 17 -24.1942 2.00000 18 -24.1900 2.00000 19 -24.1777 2.00000 20 -24.1611 2.00000 21 -23.9775 2.00000 22 -23.8948 2.00000 23 -23.4846 2.00000 24 -23.4694 2.00000 25 -23.1356 2.00000 26 -23.1200 2.00000 27 -22.1628 2.00000 28 -22.1491 2.00000 29 -21.8377 2.00000 30 -21.8329 2.00000 31 -21.5925 2.00000 32 -21.5034 2.00000 33 -21.2134 2.00000 34 -21.1219 2.00000 35 -20.3815 2.00000 36 -20.3393 2.00000 37 -20.3019 2.00000 38 -20.2727 2.00000 39 -20.1038 2.00000 40 -20.0147 2.00000 41 -14.6740 2.00000 42 -14.2982 2.00000 43 -14.1924 2.00000 44 -14.1745 2.00000 45 -13.6611 2.00000 46 -13.4754 2.00000 47 -13.3206 2.00000 48 -13.2645 2.00000 49 -13.2007 2.00000 50 -12.9019 2.00000 51 -12.8662 2.00000 52 -12.7328 2.00000 53 -12.6082 2.00000 54 -12.5766 2.00000 55 -11.8695 2.00000 56 -11.7398 2.00000 57 -11.6341 2.00000 58 -11.5060 2.00000 59 -11.4346 2.00000 60 -11.4113 2.00000 61 -11.3133 2.00000 62 -11.2989 2.00000 63 -11.2105 2.00000 64 -11.0576 2.00000 65 -10.8621 2.00000 66 -10.8332 2.00000 67 -10.6097 2.00000 68 -10.5984 2.00000 69 -10.5022 2.00000 70 -10.3973 2.00000 71 -10.2006 2.00000 72 -10.1102 2.00000 73 -10.0302 2.00000 74 -9.9777 2.00000 75 -9.9659 2.00000 76 -9.9551 2.00000 77 -9.9125 2.00000 78 -9.7543 2.00000 79 -9.6225 2.00000 80 -9.6211 2.00000 81 -9.6040 2.00000 82 -9.4828 2.00000 83 -9.4231 2.00000 84 -9.3612 2.00000 85 -9.1229 2.00000 86 -8.7021 2.00000 87 -8.6363 2.00000 88 -8.5360 2.00000 89 -8.5163 2.00000 90 -8.4277 2.00000 91 -8.3930 2.00000 92 -8.3148 2.00000 93 -8.2664 2.00000 94 -8.2045 2.00000 95 -8.1763 2.00000 96 -8.1496 2.00000 97 -8.0811 2.00000 98 -8.0477 2.00000 99 -7.9708 2.00000 100 -7.8725 2.00000 101 -7.8289 2.00000 102 -7.7793 2.00000 103 -7.7491 2.00000 104 -7.7333 2.00000 105 -7.7002 2.00000 106 -7.6974 2.00000 107 -7.6341 2.00000 108 -7.6120 2.00000 109 -7.6105 2.00000 110 -7.5855 2.00000 111 -7.5268 2.00000 112 -7.5194 2.00000 113 -7.4309 2.00000 114 -7.2525 2.00000 115 -7.0913 2.00000 116 -6.9338 2.00000 117 -6.8777 2.00000 118 -6.8066 2.00000 119 -6.7139 2.00000 120 -6.7066 2.00000 121 -6.6736 2.00000 122 -6.6602 2.00000 123 -6.5315 2.00000 124 -6.4293 2.00000 125 -6.2814 2.00000 126 -6.1642 2.00000 127 -6.0679 2.00000 128 -6.0224 2.00000 129 -5.9680 2.00000 130 -5.9671 2.00000 131 -5.9137 2.00000 132 -5.8611 2.00000 133 -5.5640 2.00000 134 -5.4925 2.00000 135 -5.2534 2.00000 136 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0.72520 Kinetic 6036.35056 6139.52595 6226.81115 30.68078 -79.10541 9.26045 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68661 -6.82676 -5.82328 0.02526 0.13866 -0.03415 ------------------------------------------------------------------------------------- Total 1.46986 -3.94611 -3.92809 -1.07624 0.68404 1.39458 in kB 1.26879 -3.40629 -3.39074 -0.92902 0.59046 1.20381 external pressure = -1.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) 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----------------------------------------------------------------------------------- -0.08907 -0.09255 15.10644 0.012755 0.000907 0.017648 3.51617 4.85775 15.10644 0.012755 0.000907 0.017648 6.82634 9.10532 21.18991 0.083694 -0.009080 0.070685 3.22111 4.15502 21.18991 0.083694 -0.009080 0.070685 3.14483 8.10071 18.83913 -0.045790 0.071096 0.058060 3.86657 1.68843 12.56044 0.100633 -0.177753 0.108952 6.75007 3.15042 18.83913 -0.045790 0.071096 0.058060 0.26133 6.63872 12.56044 0.100633 -0.177753 0.108952 0.77929 2.33041 18.67626 -0.032191 0.023522 0.034891 6.44009 7.67939 12.37898 -0.040173 0.007932 -0.052366 4.38453 7.28071 18.67626 -0.032191 0.023522 0.034891 2.83486 2.72909 12.37898 -0.040173 0.007932 -0.052366 3.16754 8.68731 20.27687 -0.011309 0.000846 -0.121111 3.86590 0.65209 11.55519 -0.033568 0.055033 -0.004009 6.77278 3.73701 20.27687 -0.011309 0.000846 -0.121111 0.26067 5.60238 11.55519 -0.033568 0.055033 -0.004009 3.10103 9.20065 17.89719 -0.025121 -0.143351 0.077150 3.61016 1.02697 13.96435 0.052334 0.068744 -0.072158 6.70627 4.25035 17.89719 -0.025121 -0.143351 0.077150 0.00493 5.97726 13.96435 0.052334 0.068744 -0.072158 1.96838 7.18199 18.77903 0.090305 0.072696 0.022767 5.21992 2.35659 12.69136 -0.037221 -0.023572 -0.034249 5.57361 2.23170 18.77903 0.090305 0.072696 0.022767 1.61468 7.30688 12.69136 -0.037221 -0.023572 -0.034249 1.38283 0.77717 16.34713 -0.069784 0.051983 -0.088844 5.39689 8.96713 14.32119 -0.059927 0.028100 0.159949 4.98806 5.72747 16.34713 -0.069784 0.051983 -0.088844 1.79165 4.01683 14.32119 -0.059927 0.028100 0.159949 2.24968 4.92394 16.90500 -0.065037 -0.022098 0.070851 4.85116 4.81543 13.65904 0.042957 0.058914 -0.034146 5.85491 -0.02636 16.90500 -0.065037 -0.022098 0.070851 1.24593 9.76573 13.65904 0.042957 0.058914 -0.034146 0.53898 7.85309 15.77383 0.150147 -0.012270 -0.035992 6.63386 1.94253 14.73966 0.057336 0.026406 0.016153 4.14422 2.90280 15.77383 0.150147 -0.012270 -0.035992 3.02863 6.89283 14.73966 0.057336 0.026406 0.016153 1.13031 0.60166 20.56765 0.052148 -0.150653 0.059282 1.24547 7.97821 21.94775 -0.073732 -0.027317 0.048835 4.73554 5.55195 20.56765 0.052148 -0.150653 0.059282 4.85070 3.02791 21.94775 -0.073732 -0.027317 0.048835 1.59100 5.34481 20.74309 -0.017941 0.061446 0.002469 1.96332 2.70035 22.12197 -0.085296 -0.049239 -0.037489 5.19624 0.39451 20.74309 -0.017941 0.061446 0.002469 5.56855 7.65065 22.12197 -0.085296 -0.049239 -0.037489 3.29161 5.17587 23.11097 0.046418 -0.018466 0.064336 3.21483 3.11021 19.48547 -0.047295 0.068989 0.090468 6.89685 0.22557 23.11097 0.046418 -0.018466 0.064336 6.82007 8.06051 19.48547 -0.047295 0.068989 0.090468 1.10144 1.38659 17.05347 -0.004960 0.036060 0.043042 5.72316 8.45046 13.49772 -0.017248 -0.030054 -0.121082 4.70668 6.33689 17.05347 -0.004960 0.036060 0.043042 2.11792 3.50016 13.49772 -0.017248 -0.030054 -0.121082 2.03190 0.17746 16.76302 0.039844 -0.047074 0.025778 4.70967 9.65158 14.04372 0.013583 0.002430 -0.004394 5.63713 5.12775 16.76302 0.039844 -0.047074 0.025778 1.10443 4.70128 14.04372 0.013583 0.002430 -0.004394 1.45422 4.49849 16.52848 -0.020168 0.029404 -0.003264 5.73703 5.27412 13.75313 0.002553 0.026888 0.017731 5.05946 9.44878 16.52848 -0.020168 0.029404 -0.003264 2.13179 0.32382 13.75313 0.002553 0.026888 0.017731 1.95482 5.80949 17.19730 -0.030674 -0.017895 -0.068694 4.99076 4.03099 13.06819 -0.032538 -0.096195 -0.013173 5.56005 0.85919 17.19730 -0.030674 -0.017895 -0.068694 1.38553 8.98128 13.06819 -0.032538 -0.096195 -0.013173 1.49343 7.74713 15.52116 -0.115847 0.056498 0.079213 6.08225 2.04465 13.85149 -0.000400 0.034232 -0.011304 5.09866 2.79684 15.52116 -0.115847 0.056498 0.079213 2.47701 6.99494 13.85149 -0.000400 0.034232 -0.011304 0.13848 7.15068 15.15947 -0.002160 -0.059987 -0.027178 0.24014 2.46963 14.58469 -0.065008 -0.024260 0.006052 3.74371 2.20038 15.15947 -0.002160 -0.059987 -0.027178 3.84538 7.41992 14.58469 -0.065008 -0.024260 0.006052 0.94597 1.21204 19.77277 0.001548 0.003379 -0.045469 1.11354 7.01247 21.81747 -0.010769 -0.023923 -0.039184 4.55120 6.16233 19.77277 0.001548 0.003379 -0.045469 4.71878 2.06218 21.81747 -0.010769 -0.023923 -0.039184 1.93489 0.06673 20.31142 -0.077559 0.027800 0.066550 2.04498 8.16895 21.37200 0.074464 0.032890 -0.059799 5.54012 5.01702 20.31142 -0.077559 0.027800 0.066550 5.65022 3.21866 21.37200 0.074464 0.032890 -0.059799 0.79396 4.75341 20.53641 0.059770 0.058392 -0.039281 1.12783 2.96499 22.54875 0.080047 -0.027941 -0.049504 4.39920 -0.19688 20.53641 0.059770 0.058392 -0.039281 4.73307 7.91528 22.54875 0.080047 -0.027941 -0.049504 1.70674 5.95485 19.95429 0.058192 -0.019565 0.018030 1.70905 1.90000 21.56916 -0.002498 0.080219 0.000251 5.31198 1.00456 19.95429 0.058192 -0.019565 0.018030 5.31428 6.85030 21.56916 -0.002498 0.080219 0.000251 2.49457 5.28664 23.66317 0.056138 0.024060 -0.047788 2.44271 3.03968 18.87924 -0.017043 0.025706 -0.018292 6.09981 0.33635 23.66317 0.056138 0.024060 -0.047788 6.04794 7.98997 18.87924 -0.017043 0.025706 -0.018292 0.36614 -0.17027 23.69152 -0.053756 -0.030531 -0.070303 0.43695 7.81460 18.99455 0.020146 -0.023348 -0.060068 3.97137 4.78003 23.69152 -0.053756 -0.030531 -0.070303 4.04218 2.86431 18.99455 0.020146 -0.023348 -0.060068 ----------------------------------------------------------------------------------- total drift: -0.009792 0.015273 -0.022459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4270345464 eV energy without entropy= -504.4074844957 energy(sigma->0) = -504.41725952 d Force = 0.4982924E-02[-0.130E-02, 0.113E-01] d Energy = 0.5083235E-02-0.100E-03 d Force =-0.3001306E+02[-0.299E+02,-0.302E+02] d Ewald =-0.3001299E+02-0.698E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3198829E-03 (-0.5296534E+00) number of electron 319.9999995 magnetization augmentation part 24.2808802 magnetization free energy = -0.499259666448E+03 energy without entropy= -0.499242036109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1347424E-01 (-0.1129910E-01) number of electron 319.9999995 magnetization augmentation part 24.2428741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6243 0.6243 free energy = -0.499273140687E+03 energy without entropy= -0.499251703372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6858566E-04 (-0.1143181E-02) number of electron 319.9999995 magnetization augmentation part 24.3067752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6850 1.1086 0.2614 free energy = -0.499273209273E+03 energy without entropy= -0.499263842918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4473585E-02 (-0.2789016E-03) number of electron 319.9999995 magnetization augmentation part 24.2613343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 1.8761 0.9945 0.2251 free energy = -0.499268735688E+03 energy without entropy= -0.499247779510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2606674E-03 (-0.1603923E-03) number of electron 319.9999995 magnetization augmentation part 24.2820957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0217 2.1294 0.8683 0.8683 0.2210 free energy = -0.499268475020E+03 energy without entropy= -0.499251075325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3073846E-04 (-0.2791982E-03) number of electron 319.9999995 magnetization augmentation part 24.2732171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 2.2497 0.9526 0.9526 0.2226 0.1798 free energy = -0.499268444282E+03 energy without entropy= -0.499249365518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1891207E-03 (-0.2086290E-03) number of electron 319.9999995 magnetization augmentation part 24.2718624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 2.3970 1.0917 1.0917 0.8002 0.2211 0.1613 free energy = -0.499268255161E+03 energy without entropy= -0.499248770103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1199426E-04 (-0.8035572E-05) number of electron 319.9999995 magnetization augmentation part 24.2740009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 2.5758 1.3185 1.3185 0.8821 0.8821 0.2211 0.1610 free energy = -0.499268243167E+03 energy without entropy= -0.499249145211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3917921E-06 (-0.7863826E-06) number of electron 319.9999995 magnetization augmentation part 24.2740009 magnetization free energy = -0.499268243558E+03 energy without entropy= -0.499248970779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4677 2 -41.4677 3 -44.6405 4 -44.6405 5 -99.9440 6 -96.0327 7 -99.9440 8 -96.0326 9 -79.7027 10 -75.7463 11 -79.7027 12 -75.7463 13 -79.9084 14 -75.3649 15 -79.9084 16 -75.3647 17 -79.2770 18 -76.1452 19 -79.2770 20 -76.1452 21 -79.6596 22 -75.9847 23 -79.6596 24 -75.9847 25 -78.3629 26 -77.0228 27 -78.3629 28 -77.0228 29 -78.7638 30 -76.4995 31 -78.7638 32 -76.4995 33 -77.4382 34 -77.4058 35 -77.4383 36 -77.4058 37 -80.6149 38 -80.6252 39 -80.6149 40 -80.6252 41 -80.5320 42 -80.8782 43 -80.5320 44 -80.8782 45 -81.7168 46 -79.8923 47 -81.7168 48 -79.8923 49 -42.3142 50 -39.6171 51 -42.3142 52 -39.6171 53 -42.1102 54 -40.0826 55 -42.1102 56 -40.0826 57 -42.4935 58 -39.7128 59 -42.4935 60 -39.7128 61 -42.5389 62 -39.7895 63 -42.5389 64 -39.7895 65 -41.0945 66 -39.6500 67 -41.0946 68 -39.6501 69 -40.3377 70 -41.1595 71 -40.3377 72 -41.1594 73 -43.3346 74 -44.3090 75 -43.3346 76 -44.3090 77 -43.9533 78 -43.7755 79 -43.9533 80 -43.7755 81 -43.4821 82 -44.9334 83 -43.4821 84 -44.9334 85 -43.6682 86 -43.8730 87 -43.6682 88 -43.8730 89 -45.5427 90 -43.2991 91 -45.5427 92 -43.2991 93 -45.4222 94 -43.1026 95 -45.4222 96 -43.1026 E-fermi : -1.8687 XC(G=0): -4.3597 alpha+bet : -3.1374 Fermi energy: -1.8686785405 k-point 1 : 0.0000 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21.19183 0.080496 -0.014761 0.077413 3.14317 8.10271 18.84150 0.011668 0.026973 0.054136 3.86742 1.68492 12.56389 -0.000074 0.002080 0.044368 6.74841 3.15242 18.84150 0.011668 0.026973 0.054136 0.26218 6.63522 12.56389 -0.000074 0.002080 0.044368 0.77856 2.33331 18.67555 -0.045337 0.007351 0.052384 6.43967 7.67754 12.38010 -0.014963 -0.029922 -0.024756 4.38380 7.28360 18.67555 -0.045337 0.007351 0.052384 2.83443 2.72725 12.38010 -0.014963 -0.029922 -0.024756 3.17058 8.69211 20.27657 -0.009961 0.001197 -0.078725 3.86808 0.65172 11.55829 -0.038068 -0.028126 -0.059153 6.77581 3.74181 20.27657 -0.009961 0.001197 -0.078725 0.26284 5.60201 11.55829 -0.038068 -0.028126 -0.059153 3.09706 9.19952 17.89812 -0.035758 -0.084812 0.026985 3.61058 1.02794 13.96451 0.040321 0.006795 0.014599 6.70230 4.24923 17.89812 -0.035758 -0.084812 0.026985 0.00535 5.97823 13.96451 0.040321 0.006795 0.014599 1.96830 7.18329 18.78686 0.050520 0.052471 0.011848 5.21735 2.35631 12.69345 0.053848 -0.003949 -0.008740 5.57354 2.23300 18.78686 0.050520 0.052471 0.011848 1.61212 7.30661 12.69345 0.053848 -0.003949 -0.008740 1.38086 0.77660 16.34597 -0.019026 0.020363 -0.016735 5.39580 8.96593 14.32490 -0.059709 0.013711 0.010483 4.98610 5.72690 16.34597 -0.019026 0.020363 -0.016735 1.79056 4.01563 14.32490 -0.059709 0.013711 0.010483 2.24669 4.92408 16.90382 -0.043746 -0.000575 0.091877 4.85078 4.81455 13.65915 0.015132 0.030277 -0.040750 5.85193 -0.02621 16.90382 -0.043746 -0.000575 0.091877 1.24555 9.76485 13.65915 0.015132 0.030277 -0.040750 0.53959 7.85271 15.77333 0.031394 0.007461 0.012168 6.63419 1.94086 14.74117 -0.005138 0.016047 -0.021518 4.14483 2.90241 15.77333 0.031394 0.007461 0.012168 3.02896 6.89115 14.74117 -0.005138 0.016047 -0.021518 1.13051 0.60226 20.56766 0.006356 -0.068342 -0.013090 1.24832 7.97064 21.94267 -0.054622 0.023623 0.033044 4.73575 5.55255 20.56766 0.006356 -0.068342 -0.013090 4.85356 3.02035 21.94267 -0.054622 0.023623 0.033044 1.58977 5.34614 20.75033 -0.013419 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-0.041166 5.54030 5.02062 20.30942 -0.050076 0.009295 0.066155 5.65388 3.22307 21.37105 0.049396 0.010944 -0.041166 0.79478 4.75122 20.53941 0.073854 0.076760 -0.026274 1.12972 2.96957 22.54715 0.035926 -0.017488 -0.025466 4.40002 -0.19907 20.53941 0.073854 0.076760 -0.026274 4.73495 7.91986 22.54715 0.035926 -0.017488 -0.025466 1.70776 5.95308 19.95852 0.058268 -0.029464 0.039026 1.70722 1.90169 21.56943 0.001764 0.074499 0.000449 5.31299 1.00279 19.95852 0.058268 -0.029464 0.039026 5.31245 6.85199 21.56943 0.001764 0.074499 0.000449 2.50050 5.29099 23.65994 0.035019 0.026891 -0.021465 2.43952 3.04316 18.87919 0.000764 0.028460 0.003526 6.10573 0.34070 23.65994 0.035019 0.026891 -0.021465 6.04475 7.99346 18.87919 0.000764 0.028460 0.003526 0.36755 -0.17900 23.69481 -0.016179 -0.054728 -0.023804 0.43505 7.81758 18.99407 -0.038432 -0.006684 -0.017175 3.97279 4.77129 23.69481 -0.016179 -0.054728 -0.023804 4.04029 2.86729 18.99407 -0.038432 -0.006684 -0.017175 ----------------------------------------------------------------------------------- total drift: 0.001107 -0.006533 -0.036239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4375639499 eV energy without entropy= -504.4182911708 energy(sigma->0) = -504.42792756 d Force = 0.1045519E-01[ 0.572E-02, 0.152E-01] d Energy = 0.1052940E-01-0.742E-04 d Force =-0.2368827E+02[-0.236E+02,-0.238E+02] d Ewald =-0.2368826E+02-0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010529 1 .order -0.010455 -0.015189 -0.005721 (g-gl).g = 0.446E-01 g.g = 0.458E-01 gl.gl = 0.640E-01 g(Force) = 0.458E-01 g(Stress)= 0.000E+00 ortho =-0.373E-02 gamma = 0.69807 trial = 0.35132 opt step = 0.54905 (harmonic = 0.56358) maximal distance =0.01222960 next E = -504.439187 (d E = -0.01215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1865548E-02 (-0.1675223E+00) number of electron 319.9999996 magnetization augmentation part 24.2792551 magnetization free energy = -0.499266377619E+03 energy without entropy= -0.499248138220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4426038E-02 (-0.3582033E-02) number of electron 319.9999996 magnetization augmentation part 24.2541379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5436 0.5436 free energy = -0.499270803657E+03 energy without entropy= -0.499249392905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2399687E-03 (-0.2844376E-03) number of electron 319.9999996 magnetization augmentation part 24.2970565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6483 1.0788 0.2178 free energy = -0.499271043626E+03 energy without entropy= -0.499257776470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1884781E-02 (-0.8612943E-04) number of electron 319.9999996 magnetization augmentation part 24.2701766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 1.9462 0.9975 0.1992 free energy = -0.499269158845E+03 energy without entropy= -0.499249215429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4736151E-04 (-0.5126153E-04) number of electron 319.9999996 magnetization augmentation part 24.2778935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 2.2026 0.9597 0.9597 0.1980 free energy = -0.499269111483E+03 energy without entropy= -0.499250501723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8138326E-05 (-0.1595369E-04) number of electron 319.9999996 magnetization augmentation part 24.2746291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 2.2679 0.9661 0.9661 0.1978 0.3880 free energy = -0.499269103345E+03 energy without entropy= -0.499249931750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6243357E-05 (-0.3682829E-04) number of electron 319.9999996 magnetization augmentation part 24.2747623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 2.4344 1.1084 1.1084 0.8527 0.1979 0.1596 free energy = -0.499269109588E+03 energy without entropy= -0.499249957996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1260692E-04 (-0.1144552E-04) number of electron 319.9999996 magnetization augmentation part 24.2753131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 2.4868 1.2920 1.2920 0.9606 0.9606 0.1979 0.1580 free energy = -0.499269096981E+03 energy without entropy= -0.499250036068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8301686E-06 (-0.3215580E-06) number of electron 319.9999996 magnetization augmentation part 24.2753131 magnetization free energy = -0.499269097812E+03 energy without entropy= -0.499249978648E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4673 2 -41.4673 3 -44.6420 4 -44.6420 5 -99.9486 6 -96.0304 7 -99.9486 8 -96.0304 9 -79.7041 10 -75.7321 11 -79.7041 12 -75.7321 13 -79.9170 14 -75.3637 15 -79.9170 16 -75.3638 17 -79.2828 18 -76.1564 19 -79.2828 20 -76.1564 21 -79.6666 22 -75.9842 23 -79.6666 24 -75.9842 25 -78.3643 26 -77.0162 27 -78.3643 28 -77.0162 29 -78.7683 30 -76.5004 31 -78.7683 32 -76.5004 33 -77.4484 34 -77.4040 35 -77.4484 36 -77.4040 37 -80.6152 38 -80.6148 39 -80.6152 40 -80.6148 41 -80.5359 42 -80.8771 43 -80.5359 44 -80.8771 45 -81.7191 46 -79.8935 47 -81.7191 48 -79.8935 49 -42.3107 50 -39.5821 51 -42.3107 52 -39.5821 53 -42.0998 54 -40.0727 55 -42.0998 56 -40.0727 57 -42.4996 58 -39.7241 59 -42.4996 60 -39.7241 61 -42.5450 62 -39.7835 63 -42.5450 64 -39.7834 65 -41.1217 66 -39.6431 67 -41.1217 68 -39.6430 69 -40.3525 70 -41.1635 71 -40.3526 72 -41.1635 73 -43.3186 74 -44.2935 75 -43.3186 76 -44.2935 77 -43.9631 78 -43.7676 79 -43.9631 80 -43.7676 81 -43.4767 82 -44.9406 83 -43.4767 84 -44.9406 85 -43.6699 86 -43.8733 87 -43.6699 88 -43.8733 89 -45.5495 90 -43.2957 91 -45.5495 92 -43.2957 93 -45.4350 94 -43.0960 95 -45.4350 96 -43.0960 E-fermi : -1.8648 XC(G=0): -4.3538 alpha+bet : -3.1374 Fermi energy: -1.8647662398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3634 2.00000 2 -28.3477 2.00000 3 -26.3872 2.00000 4 -26.3797 2.00000 5 -25.6358 2.00000 6 -25.5965 2.00000 7 -25.3949 2.00000 8 -25.3613 2.00000 9 -25.2383 2.00000 10 -25.0861 2.00000 11 -24.9962 2.00000 12 -24.9836 2.00000 13 -24.5573 2.00000 14 -24.5571 2.00000 15 -24.4782 2.00000 16 -24.4590 2.00000 17 -24.2205 2.00000 18 -24.2076 2.00000 19 -24.1908 2.00000 20 -24.1671 2.00000 21 -24.0089 2.00000 22 -23.9209 2.00000 23 -23.5008 2.00000 24 -23.4863 2.00000 25 -23.1238 2.00000 26 -23.1078 2.00000 27 -22.1966 2.00000 28 -22.1865 2.00000 29 -21.8486 2.00000 30 -21.8458 2.00000 31 -21.5466 2.00000 32 -21.4559 2.00000 33 -21.2155 2.00000 34 -21.1233 2.00000 35 -20.3698 2.00000 36 -20.3438 2.00000 37 -20.2989 2.00000 38 -20.2600 2.00000 39 -20.1646 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23.69666 0.003642 -0.068108 0.001548 4.03922 2.86896 18.99380 -0.071062 0.002651 0.006780 ----------------------------------------------------------------------------------- total drift: -0.001087 -0.019551 -0.040782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4393504906 eV energy without entropy= -504.4202313267 energy(sigma->0) = -504.42979091 d Force = 0.1701217E-02[ 0.183E-03, 0.322E-02] d Energy = 0.1786541E-02-0.853E-04 d Force =-0.1326619E+02[-0.132E+02,-0.133E+02] d Ewald =-0.1326618E+02-0.506E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3774108E-02 (-0.1361133E+00) number of electron 319.9999998 magnetization augmentation part 24.2760861 magnetization free energy = -0.499272871090E+03 energy without entropy= -0.499253289056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2873810E-02 (-0.2947817E-02) number of electron 319.9999998 magnetization augmentation part 24.2898280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 0.8675 free energy = -0.499275744900E+03 energy without entropy= -0.499259161802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2924497E-02 (-0.2835569E-03) number of electron 319.9999998 magnetization augmentation part 24.2520695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.1739 0.2524 free energy = -0.499278669397E+03 energy without entropy= -0.499257155105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3624910E-02 (-0.2123649E-03) number of electron 319.9999998 magnetization augmentation part 24.2807349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0516 1.9594 0.9616 0.2338 free energy = -0.499275044487E+03 energy without entropy= -0.499256182998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4708262E-04 (-0.8351639E-04) number of electron 319.9999998 magnetization augmentation part 24.2804582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 2.0824 0.2364 0.9369 0.5804 free energy = -0.499275091569E+03 energy without entropy= -0.499256279484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.6181503E-04 (-0.1635756E-03) number of electron 319.9999998 magnetization augmentation part 24.2796592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9052 2.2423 0.9393 0.9393 0.2363 0.1688 free energy = -0.499275153384E+03 energy without entropy= -0.499256238854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9227799E-04 (-0.8184392E-04) number of electron 319.9999998 magnetization augmentation part 24.2794825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 2.4590 1.0883 1.0883 0.8060 0.2353 0.1614 free energy = -0.499275061106E+03 energy without entropy= -0.499256027961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1879307E-06 (-0.1990640E-05) number of electron 319.9999998 magnetization augmentation part 24.2794825 magnetization free energy = -0.499275061294E+03 energy without entropy= -0.499255963027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of 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0.022706 0.36911 -0.18945 23.69829 -0.012125 -0.057044 -0.009989 0.43172 7.82076 18.99370 -0.037780 -0.004374 -0.006843 3.97435 4.76084 23.69829 -0.012125 -0.057044 -0.009989 4.03696 2.87046 18.99370 -0.037780 -0.004374 -0.006843 ----------------------------------------------------------------------------------- total drift: 0.008237 -0.032520 -0.034362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4465238773 eV energy without entropy= -504.4274256104 energy(sigma->0) = -504.43697474 d Force = 0.7146069E-02[ 0.423E-02, 0.101E-01] d Energy = 0.7173387E-02-0.273E-04 d Force =-0.1327275E+02[-0.133E+02,-0.133E+02] d Ewald =-0.1327273E+02-0.158E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007173 1 .order -0.007146 -0.010064 -0.004228 (g-gl).g = 0.201E-01 g.g = 0.253E-01 gl.gl = 0.458E-01 g(Force) = 0.253E-01 g(Stress)= 0.000E+00 ortho = 0.923E-03 gamma = 0.43749 trial = 0.39086 opt step = 0.67408 (harmonic = 0.67408) maximal distance =0.00691725 next E = -504.448028 (d E = -0.00868) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5409924E-03 (-0.7144798E-01) number of electron 319.9999999 magnetization augmentation part 24.2795051 magnetization free energy = -0.499274520114E+03 energy without entropy= -0.499255021134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1570213E-02 (-0.1557559E-02) number of electron 319.9999999 magnetization augmentation part 24.2905896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8290 0.8290 free energy = -0.499276090327E+03 energy without entropy= -0.499258963645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1708460E-02 (-0.1631759E-03) number of electron 319.9999999 magnetization augmentation part 24.2595694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 1.1636 0.2264 free energy = -0.499277798787E+03 energy without entropy= -0.499256268603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2129382E-02 (-0.1158696E-03) number of electron 319.9999999 magnetization augmentation part 24.2832304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 1.9047 0.9506 0.2121 free energy = -0.499275669405E+03 energy without entropy= -0.499256781565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2482892E-03 (-0.2537839E-03) number of electron 319.9999999 magnetization augmentation part 24.2823996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 2.0105 0.9597 0.2103 0.1892 free energy = -0.499275917694E+03 energy without entropy= -0.499257076613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2351823E-03 (-0.2225931E-03) number of electron 319.9999999 magnetization augmentation part 24.2825146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 2.2597 0.9194 0.9194 0.2151 0.1625 free energy = -0.499275682512E+03 energy without entropy= -0.499256706751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7500032E-05 (-0.7274426E-05) number of electron 319.9999999 magnetization augmentation part 24.2825146 magnetization free energy = -0.499275675012E+03 energy without entropy= -0.499256644597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4786 2 -41.4786 3 -44.6472 4 -44.6472 5 -99.9235 6 -96.0404 7 -99.9235 8 -96.0407 9 -79.6880 10 -75.7635 11 -79.6880 12 -75.7637 13 -79.9197 14 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4.75683 23.69947 -0.024519 -0.048563 -0.019521 4.03532 2.87155 18.99362 -0.013684 -0.009576 -0.016689 ----------------------------------------------------------------------------------- total drift: -0.000286 -0.020434 -0.031042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4480180190 eV energy without entropy= -504.4289876043 energy(sigma->0) = -504.43850281 d Force = 0.1481045E-02[-0.102E-03, 0.306E-02] d Energy = 0.1494142E-02-0.131E-04 d Force =-0.9601560E+01[-0.959E+01,-0.961E+01] d Ewald =-0.9601555E+01-0.495E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2781534E-02 (-0.1170412E+00) number of electron 319.9999999 magnetization augmentation part 24.2864272 magnetization free energy = -0.499278464046E+03 energy without entropy= -0.499260293602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3161944E-02 (-0.2419027E-02) number of electron 319.9999999 magnetization augmentation part 24.2656525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6169 0.6169 free energy = -0.499281625990E+03 energy without entropy= -0.499260380617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9910109E-03 (-0.2632171E-03) number of electron 319.9999999 magnetization augmentation part 24.3077239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6848 1.1685 0.2012 free energy = -0.499282617001E+03 energy without entropy= -0.499270151295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2300740E-02 (-0.8480334E-04) number of electron 319.9999999 magnetization augmentation part 24.2817946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 2.0487 0.9660 0.1973 free energy = -0.499280316261E+03 energy without entropy= -0.499261076492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2381078E-04 (-0.5052440E-04) number of electron 319.9999999 magnetization augmentation part 24.2845518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 2.0744 0.1963 0.6495 0.9318 free energy = -0.499280340072E+03 energy without entropy= -0.499261640356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3641214E-04 (-0.8606499E-04) number of electron 319.9999999 magnetization augmentation part 24.2832666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 2.1063 1.0479 1.0479 0.1969 0.1714 free energy = -0.499280376484E+03 energy without entropy= -0.499261499644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4957501E-04 (-0.4895943E-04) number of electron 319.9999999 magnetization augmentation part 24.2826750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 2.4045 1.2722 1.2722 0.8175 0.1964 0.1620 free energy = -0.499280326909E+03 energy without entropy= -0.499261300824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5072070E-07 (-0.1583512E-05) number of electron 319.9999999 magnetization augmentation part 24.2826750 magnetization free energy = -0.499280326960E+03 energy without entropy= -0.499261373283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of 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----------------------------------------------------------------------------------- -0.09169 -0.09399 15.10766 0.030164 -0.002037 -0.004951 3.51354 4.85631 15.10766 0.030164 -0.002037 -0.004951 6.83948 9.10398 21.19969 0.029839 -0.014863 0.025533 3.23425 4.15368 21.19969 0.029839 -0.014863 0.025533 3.14200 8.10590 18.84765 -0.020332 -0.014594 -0.056774 3.86727 1.68204 12.56827 0.059798 -0.012654 -0.062773 6.74724 3.15561 18.84765 -0.020332 -0.014594 -0.056774 0.26204 6.63234 12.56827 0.059798 -0.012654 -0.062773 0.77526 2.33792 18.67789 0.051022 -0.042402 0.053151 6.43812 7.67249 12.38140 -0.023755 0.002187 -0.006444 4.38049 7.28822 18.67789 0.051022 -0.042402 0.053151 2.83288 2.72219 12.38140 -0.023755 0.002187 -0.006444 3.17546 8.70150 20.27431 -0.006185 0.047695 0.105233 3.86963 0.64855 11.56067 -0.029899 0.026973 0.030105 6.78070 3.75121 20.27431 -0.006185 0.047695 0.105233 0.26439 5.59885 11.56067 -0.029899 0.026973 0.030105 3.08762 9.19505 17.89923 -0.011617 0.028220 -0.060839 3.61302 1.02808 13.96875 0.014853 -0.011906 0.030290 6.69285 4.24475 17.89923 -0.011617 0.028220 -0.060839 0.00778 5.97837 13.96875 0.014853 -0.011906 0.030290 1.96962 7.18746 18.80155 -0.043356 -0.037800 0.025524 5.21804 2.35612 12.69728 -0.008014 -0.016034 -0.025802 5.57486 2.23716 18.80155 -0.043356 -0.037800 0.025524 1.61280 7.30642 12.69728 -0.008014 -0.016034 -0.025802 1.37752 0.77627 16.34507 -0.027647 0.033264 -0.006087 5.39186 8.96278 14.32732 0.082236 -0.092156 -0.024607 4.98275 5.72657 16.34507 -0.027647 0.033264 -0.006087 1.78662 4.01248 14.32732 0.082236 -0.092156 -0.024607 2.23916 4.92318 16.90690 -0.051481 -0.063333 0.042666 4.84998 4.81367 13.65662 -0.007212 0.000410 -0.036030 5.84440 -0.02712 16.90690 -0.051481 -0.063333 0.042666 1.24475 9.76396 13.65662 -0.007212 0.000410 -0.036030 0.53848 7.85249 15.77422 0.002081 -0.036736 -0.021350 6.63277 1.93853 14.74183 0.006782 0.012532 0.020215 4.14372 2.90220 15.77422 0.002081 -0.036736 -0.021350 3.02753 6.88883 14.74183 0.006782 0.012532 0.020215 1.12896 0.60232 20.56515 -0.063675 -0.018880 0.035102 1.25163 7.95911 21.93413 0.042220 -0.044271 -0.057113 4.73419 5.55261 20.56515 -0.063675 -0.018880 0.035102 4.85686 3.00882 21.93413 0.042220 -0.044271 -0.057113 1.58767 5.35087 20.76102 0.095466 0.005747 0.074868 1.96399 2.70043 22.12039 0.044544 0.080197 0.018869 5.19290 0.40057 20.76102 0.095466 0.005747 0.074868 5.56922 7.65073 22.12039 0.044544 0.080197 0.018869 3.31361 5.16706 23.11493 0.024102 -0.003058 -0.004243 3.20769 3.12267 19.48643 -0.020005 0.044960 0.010814 6.91884 0.21676 23.11493 0.024102 -0.003058 -0.004243 6.81292 8.07296 19.48643 -0.020005 0.044960 0.010814 1.09623 1.39072 17.04842 0.001791 0.010849 0.011943 5.72879 8.44854 13.49675 -0.068057 0.009039 0.019698 4.70147 6.34102 17.04842 0.001791 0.010849 0.011943 2.12355 3.49824 13.49675 -0.068057 0.009039 0.019698 2.02466 0.17609 16.76753 -0.009838 -0.005382 -0.005365 4.71667 9.65168 14.04007 -0.046959 0.019736 0.014397 5.62990 5.12638 16.76753 -0.009838 -0.005382 -0.005365 1.11144 4.70139 14.04007 -0.046959 0.019736 0.014397 1.45097 4.49526 16.51715 -0.015093 0.018265 -0.002513 5.73326 5.27461 13.75386 0.002991 -0.011168 -0.007208 5.05621 9.44555 16.51715 -0.015093 0.018265 -0.002513 2.12803 0.32431 13.75386 0.002991 -0.011168 -0.007208 1.93916 5.81300 17.17499 -0.045668 0.041341 -0.039495 4.98660 4.02099 13.07115 -0.002443 -0.010522 0.033737 5.54440 0.86270 17.17499 -0.045668 0.041341 -0.039495 1.38136 8.97128 13.07115 -0.002443 -0.010522 0.033737 1.48900 7.75017 15.51679 -0.006918 0.034202 0.050574 6.08156 2.04552 13.85379 -0.021550 0.015600 -0.021746 5.09423 2.79987 15.51679 -0.006918 0.034202 0.050574 2.47632 6.99581 13.85379 -0.021550 0.015600 -0.021746 0.13356 7.14591 15.16430 0.045363 -0.004302 -0.003144 0.23653 2.46702 14.58693 -0.002677 0.006394 0.006878 3.73879 2.19561 15.16430 0.045363 -0.004302 -0.003144 3.84176 7.41732 14.58693 -0.002677 0.006394 0.006878 0.94433 1.21642 19.77026 -0.002096 -0.025612 -0.006921 1.13112 6.99415 21.76064 0.004546 0.078780 0.004576 4.54957 6.16671 19.77026 -0.002096 -0.025612 -0.006921 4.73635 2.04385 21.76064 0.004546 0.078780 0.004576 1.93421 0.07617 20.30936 0.036137 -0.045507 0.031744 2.05603 8.18078 21.36837 -0.059354 -0.032814 0.032976 5.53945 5.02646 20.30936 0.036137 -0.045507 0.031744 5.66126 3.23048 21.36837 -0.059354 -0.032814 0.032976 0.80034 4.75206 20.54352 -0.004775 0.034885 -0.032314 1.13347 2.97707 22.54373 -0.016117 -0.008892 0.001133 4.40557 -0.19823 20.54352 -0.004775 0.034885 -0.032314 4.73871 7.92736 22.54373 -0.016117 -0.008892 0.001133 1.71315 5.94885 19.96767 0.072568 0.056651 -0.072998 1.70375 1.90741 21.56894 -0.029425 -0.055663 -0.083910 5.31838 0.99856 19.96767 0.072568 0.056651 -0.072998 5.30899 6.85771 21.56894 -0.029425 -0.055663 -0.083910 2.51234 5.30046 23.65387 0.030722 0.029395 -0.011861 2.43456 3.05115 18.88017 -0.003647 0.030106 0.013243 6.11758 0.35016 23.65387 0.030722 0.029395 -0.011861 6.03980 8.00145 18.88017 -0.003647 0.030106 0.013243 0.36997 -0.19836 23.70052 -0.025268 -0.046700 -0.019731 0.42815 7.82291 18.99334 -0.004160 -0.010145 -0.019050 3.97520 4.75193 23.70052 -0.025268 -0.046700 -0.019731 4.03339 2.87261 18.99334 -0.004160 -0.010145 -0.019050 ----------------------------------------------------------------------------------- total drift: 0.005209 0.027845 0.008816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4539865557 eV energy without entropy= -504.4350328784 energy(sigma->0) = -504.44450972 d Force = 0.5990310E-02[ 0.468E-02, 0.730E-02] d Energy = 0.5968537E-02 0.218E-04 d Force =-0.5925180E+01[-0.591E+01,-0.594E+01] d Ewald =-0.5925171E+01-0.831E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005969 1 .order -0.005990 -0.007302 -0.004679 (g-gl).g = 0.321E-01 g.g = 0.307E-01 gl.gl = 0.253E-01 g(Force) = 0.307E-01 g(Stress)= 0.000E+00 ortho =-0.359E-03 gamma = 1.26683 trial = 0.24141 opt step = 0.67193 (harmonic = 0.67193) maximal distance =0.00994435 next E = -504.458180 (d E = -0.01016) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3911376E-02 (-0.3720034E+00) number of electron 319.9999998 magnetization augmentation part 24.2908541 magnetization free energy = -0.499276415534E+03 energy without entropy= -0.499259152640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9566945E-02 (-0.7650535E-02) number of electron 319.9999998 magnetization augmentation part 24.2585293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6849 0.6849 free energy = -0.499285982478E+03 energy without entropy= -0.499264492389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2736653E-02 (-0.8377070E-03) number of electron 319.9999998 magnetization augmentation part 24.3229306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 1.1799 0.2312 free energy = -0.499288719131E+03 energy without entropy= -0.499281545056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6499598E-02 (-0.2661790E-03) number of electron 319.9999998 magnetization augmentation part 24.2829196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0810 2.0539 0.9633 0.2259 free energy = -0.499282219533E+03 energy without entropy= -0.499263031882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4720706E-04 (-0.1322364E-03) number of electron 319.9999998 magnetization augmentation part 24.2878115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 2.0841 0.9497 0.9497 0.2244 free energy = -0.499282266740E+03 energy without entropy= -0.499264066707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1238955E-04 (-0.6354272E-04) number of electron 319.9999998 magnetization augmentation part 24.2842281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 2.1205 1.0236 1.0236 0.2238 0.2748 free energy = -0.499282279130E+03 energy without entropy= -0.499263446171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2131460E-04 (-0.1135070E-03) number of electron 319.9999998 magnetization augmentation part 24.2842045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 2.4372 1.2885 1.2885 0.8125 0.2244 0.1641 free energy = -0.499282257815E+03 energy without entropy= -0.499263393386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1581058E-04 (-0.1864231E-04) number of electron 319.9999998 magnetization augmentation part 24.2859490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 2.6578 1.9045 0.9778 0.9778 0.9548 0.2243 0.1638 free energy = -0.499282242005E+03 energy without entropy= -0.499263663790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1969296E-05 (-0.9228358E-06) number of electron 319.9999998 magnetization augmentation part 24.2859490 magnetization free energy = -0.499282240035E+03 energy without entropy= -0.499263353603E+03 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-.995E-13 -.853E-12 -.556E-11 -.102E+02 -.569E+02 -.867E+02 0.148E-01 -.360E-02 -.945E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09132 -0.09414 15.10803 0.025976 -0.014033 -0.016008 3.51392 4.85616 15.10803 0.025976 -0.014033 -0.016008 6.84475 9.10310 21.20413 -0.007168 -0.012584 -0.014706 3.23952 4.15280 21.20413 -0.007168 -0.012584 -0.014706 3.14144 8.10647 18.84976 -0.004431 0.033269 -0.085086 3.86814 1.67961 12.56693 0.013899 0.209036 0.164802 6.74668 3.15617 18.84976 -0.004431 0.033269 -0.085086 0.26291 6.62990 12.56693 0.013899 0.209036 0.164802 0.77421 2.33893 18.68029 0.071965 -0.043432 0.038260 6.43636 7.67086 12.38174 0.061326 -0.068787 -0.013525 4.37945 7.28923 18.68029 0.071965 -0.043432 0.038260 2.83113 2.72056 12.38174 0.061326 -0.068787 -0.013525 3.17714 8.70581 20.27439 -0.007289 0.059739 0.127805 3.86926 0.64834 11.56245 -0.017736 -0.108782 -0.099953 6.78238 3.75551 20.27439 -0.007289 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3.05495 18.88113 -0.042714 0.029081 -0.011792 6.12249 0.35453 23.65155 0.064258 0.024599 -0.036972 6.03830 8.00525 18.88113 -0.042714 0.029081 -0.011792 0.37052 -0.20709 23.70238 -0.028257 -0.041249 -0.020142 0.42471 7.82480 18.99285 0.012963 -0.010331 -0.022323 3.97575 4.74320 23.70238 -0.028257 -0.041249 -0.020142 4.02995 2.87451 18.99285 0.012963 -0.010331 -0.022323 ----------------------------------------------------------------------------------- total drift: 0.013793 0.034954 -0.029847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4582565225 eV energy without entropy= -504.4393700905 energy(sigma->0) = -504.44881331 d Force = 0.4263078E-02[ 0.182E-03, 0.834E-02] d Energy = 0.4269967E-02-0.689E-05 d Force =-0.1048409E+02[-0.104E+02,-0.105E+02] d Ewald =-0.1048404E+02-0.496E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2339973E-02 (-0.1544040E+00) number of electron 319.9999996 magnetization augmentation part 24.2801458 magnetization free energy = -0.499284581978E+03 energy without entropy= -0.499265735660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2663623E-02 (-0.3007016E-02) number of electron 319.9999996 magnetization augmentation part 24.2861638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 0.9999 free energy = -0.499287245601E+03 energy without entropy= -0.499269378939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5721562E-03 (-0.1010376E-03) number of electron 319.9999996 magnetization augmentation part 24.2667909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 1.1017 0.3309 free energy = -0.499287817758E+03 energy without entropy= -0.499266941917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6475663E-03 (-0.6944622E-04) number of electron 319.9999996 magnetization augmentation part 24.2890600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 2.1550 1.0017 0.1918 free energy = -0.499287170191E+03 energy without entropy= -0.499270186664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1921187E-03 (-0.5549678E-04) number of electron 319.9999996 magnetization augmentation part 24.2808387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 2.2284 0.9788 0.5214 0.1907 free energy = -0.499286978073E+03 energy without entropy= -0.499268255443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3050838E-04 (-0.8508261E-04) number of electron 319.9999996 magnetization augmentation part 24.2811225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8955 2.2963 0.9110 0.9110 0.1922 0.1670 free energy = -0.499287008581E+03 energy without entropy= -0.499268334027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3726813E-04 (-0.2915239E-04) number of electron 319.9999996 magnetization augmentation part 24.2818054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 2.4291 1.1051 1.1051 0.7993 0.1904 0.1660 free energy = -0.499286971313E+03 energy without entropy= -0.499268393478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6830560E-06 (-0.1295737E-05) number of electron 319.9999996 magnetization augmentation part 24.2818054 magnetization free energy = -0.499286970630E+03 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----------------------------------------------------------------------------------------------- 0.978E+01 0.567E+02 0.871E+02 0.554E-12 -.295E-12 0.429E-11 -.978E+01 -.567E+02 -.873E+02 -.364E-02 -.126E-01 0.105E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09085 -0.09436 15.10807 0.019212 -0.015699 -0.020618 3.51439 4.85594 15.10807 0.019212 -0.015699 -0.020618 6.84768 9.10247 21.20652 -0.026132 -0.010823 -0.027767 3.24244 4.15217 21.20652 -0.026132 -0.010823 -0.027767 3.14108 8.10712 18.85011 -0.012382 0.019982 -0.023319 3.86878 1.68030 12.56780 -0.015886 0.078935 0.083472 6.74632 3.15683 18.85011 -0.012382 0.019982 -0.023319 0.26354 6.63059 12.56780 -0.015886 0.078935 0.083472 0.77433 2.33908 18.68203 0.049411 -0.019903 0.029410 6.43598 7.66925 12.38180 0.059100 -0.045578 -0.006564 4.37957 7.28937 18.68203 0.049411 -0.019903 0.029410 2.83074 2.71896 12.38180 0.059100 -0.045578 -0.006564 3.17802 8.70885 20.27570 -0.004670 0.045606 0.071145 3.86887 0.64715 11.56247 -0.009263 -0.032742 -0.018702 6.78326 3.75855 20.27570 -0.004670 0.045606 0.071145 0.26363 5.59744 11.56247 -0.009263 -0.032742 -0.018702 3.08080 9.19261 17.89792 0.008097 0.032210 -0.059479 3.61538 1.02736 13.97359 0.027968 0.002090 -0.056318 6.68603 4.24231 17.89792 0.008097 0.032210 -0.059479 0.01015 5.97765 13.97359 0.027968 0.002090 -0.056318 1.96951 7.18937 18.81124 -0.074855 -0.080467 0.017311 5.21981 2.35558 12.69881 -0.053054 -0.024635 -0.054988 5.57474 2.23907 18.81124 -0.074855 -0.080467 0.017311 1.61458 7.30587 12.69881 -0.053054 -0.024635 -0.054988 1.37470 0.77739 16.34477 -0.018249 0.007112 -0.018777 5.39163 8.95750 14.32657 0.038653 0.013258 0.083292 4.97993 5.72768 16.34477 -0.018249 0.007112 -0.018777 1.78640 4.00720 14.32657 0.038653 0.013258 0.083292 2.23225 4.91997 16.91142 -0.045302 0.051050 0.051545 4.84935 4.81333 13.65314 -0.014738 0.020460 0.004555 5.83749 -0.03033 16.91142 -0.045302 0.051050 0.051545 1.24411 9.76362 13.65314 -0.014738 0.020460 0.004555 0.53708 7.85132 15.77460 0.036855 -0.030552 -0.019613 6.63149 1.93775 14.74227 0.016955 0.013747 0.040612 4.14231 2.90102 15.77460 0.036855 -0.030552 -0.019613 3.02626 6.88805 14.74227 0.016955 0.013747 0.040612 1.12526 0.60160 20.56392 0.010255 -0.062719 0.085645 1.25453 7.95122 21.92712 0.024813 -0.001955 -0.021435 4.73049 5.55189 20.56392 0.010255 -0.062719 0.085645 4.85977 3.00092 21.92712 0.024813 -0.001955 -0.021435 1.58932 5.35446 20.76906 0.120826 0.037524 0.020558 1.96547 2.70240 22.11889 0.011057 0.013222 -0.010989 5.19456 0.40416 20.76906 0.120826 0.037524 0.020558 5.57071 7.65269 22.11889 0.011057 0.013222 -0.010989 3.32355 5.16374 23.11505 0.005554 -0.006324 0.030630 3.20484 3.12983 19.48642 0.016501 0.033887 0.031824 6.92878 0.21345 23.11505 0.005554 -0.006324 0.030630 6.81008 8.08012 19.48642 0.016501 0.033887 0.031824 1.09452 1.39270 17.04682 -0.009359 0.031714 0.036137 5.72683 8.44888 13.49799 -0.026143 -0.062351 -0.072109 4.69976 6.34299 17.04682 -0.009359 0.031714 0.036137 2.12159 3.49859 13.49799 -0.026143 -0.062351 -0.072109 2.02033 0.17613 16.76826 -0.008994 -0.003844 -0.003751 4.71946 9.65057 14.04072 -0.055572 0.012637 0.020813 5.62557 5.12642 16.76826 -0.008994 -0.003844 -0.003751 1.11423 4.70027 14.04072 -0.055572 0.012637 0.020813 1.44818 4.49519 16.51230 -0.051262 -0.019658 -0.020456 5.73264 5.27527 13.75428 -0.014234 -0.045752 -0.027851 5.05341 9.44549 16.51230 -0.051262 -0.019658 -0.020456 2.12741 0.32498 13.75428 -0.014234 -0.045752 -0.027851 1.93055 5.81587 17.16346 -0.013685 -0.033397 -0.050005 4.98408 4.01530 13.07383 0.026251 0.010296 0.030182 5.53578 0.86558 17.16346 -0.013685 -0.033397 -0.050005 1.37884 8.96560 13.07383 0.026251 0.010296 0.030182 1.48922 7.75354 15.51775 -0.056006 0.020386 0.053526 6.08093 2.04701 13.85468 -0.034759 0.004922 -0.033749 5.09445 2.80324 15.51775 -0.056006 0.020386 0.053526 2.47569 6.99731 13.85468 -0.034759 0.004922 -0.033749 0.13317 7.14231 15.16503 0.066554 0.007303 -0.009395 0.23512 2.46660 14.58811 0.005030 0.006195 0.008827 3.73841 2.19202 15.16503 0.066554 0.007303 -0.009395 3.84035 7.41690 14.58811 0.005030 0.006195 0.008827 0.94421 1.21541 19.77066 -0.030705 0.009366 -0.054636 1.13783 6.98892 21.73830 -0.000084 0.029967 0.011157 4.54944 6.16571 19.77066 -0.030705 0.009366 -0.054636 4.74307 2.03862 21.73830 -0.000084 0.029967 0.011157 1.93458 0.07802 20.31134 0.012505 -0.034482 0.037681 2.05873 8.18403 21.36760 -0.021924 -0.034330 0.008363 5.53981 5.02832 20.31134 0.012505 -0.034482 0.037681 5.66397 3.23374 21.36760 -0.021924 -0.034330 0.008363 0.80473 4.75509 20.54460 -0.023120 0.015825 -0.011786 1.13532 2.98107 22.54158 -0.013259 -0.002868 0.002255 4.40996 -0.19520 20.54460 -0.023120 0.015825 -0.011786 4.74055 7.93136 22.54158 -0.013259 -0.002868 0.002255 1.71970 5.94784 19.97125 0.077554 0.042879 -0.039553 1.70066 1.90977 21.56566 0.000410 -0.003557 -0.045015 5.32493 0.99755 19.97125 0.077554 0.042879 -0.039553 5.30589 6.86006 21.56566 0.000410 -0.003557 -0.045015 2.52068 5.30755 23.64986 0.052242 0.026268 -0.029107 2.43179 3.05740 18.88156 -0.036507 0.032160 -0.000470 6.12591 0.35725 23.64986 0.052242 0.026268 -0.029107 6.03702 8.00769 18.88156 -0.036507 0.032160 -0.000470 0.37055 -0.21247 23.70324 -0.023098 -0.042541 -0.011996 0.42289 7.82578 18.99234 0.007439 -0.004826 -0.010490 3.97579 4.73783 23.70324 -0.023098 -0.042541 -0.011996 4.02812 2.87548 18.99234 0.007439 -0.004826 -0.010490 ----------------------------------------------------------------------------------- total drift: 0.001741 0.035756 -0.014297 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4648013522 eV energy without entropy= -504.4461725992 energy(sigma->0) = -504.45548698 d Force = 0.6586623E-02[ 0.512E-02, 0.806E-02] d Energy = 0.6544830E-02 0.418E-04 d Force = 0.6278889E+00[ 0.649E+00, 0.607E+00] d Ewald = 0.6278833E+00 0.562E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006545 1 .order -0.006587 -0.008056 -0.005117 (g-gl).g = 0.365E-01 g.g = 0.386E-01 gl.gl = 0.307E-01 g(Force) = 0.386E-01 g(Stress)= 0.000E+00 ortho = 0.424E-03 gamma = 1.18860 trial = 0.20580 opt step = 0.71480 (harmonic = 0.56400) maximal distance =0.01277048 next E = -504.470497 (d E = -0.01224) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1537412E-01 (-0.9439145E+00) number of electron 319.9999993 magnetization augmentation part 24.2686192 magnetization free energy = -0.499271597192E+03 energy without entropy= -0.499252626790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1658935E-01 (-0.1850168E-01) number of electron 319.9999993 magnetization augmentation part 24.2881505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 0.9587 free energy = -0.499288186539E+03 energy without entropy= -0.499272829933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4743664E-02 (-0.7447291E-03) number of electron 319.9999993 magnetization augmentation part 24.2400477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 1.1045 0.3552 free energy = -0.499292930203E+03 energy without entropy= -0.499271612582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6145899E-02 (-0.8611811E-03) number of electron 319.9999993 magnetization augmentation part 24.2851930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 2.2049 0.9984 0.2437 free energy = -0.499286784305E+03 energy without entropy= -0.499271361407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4786303E-03 (-0.2747001E-03) number of electron 319.9999993 magnetization augmentation part 24.2684013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 2.2785 0.8782 0.8782 0.2410 free energy = -0.499286305674E+03 energy without entropy= -0.499267259058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5625428E-05 (-0.9918581E-04) number of electron 319.9999993 magnetization augmentation part 24.2736624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 2.3031 0.8997 0.8997 0.2356 0.2802 free energy = -0.499286300049E+03 energy without entropy= -0.499268251375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2963110E-04 (-0.9747342E-04) number of electron 319.9999993 magnetization augmentation part 24.2737826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 2.4241 1.1634 1.1634 0.7663 0.2402 0.1743 free energy = -0.499286270418E+03 energy without entropy= -0.499268209764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2468752E-04 (-0.2221007E-04) number of electron 319.9999993 magnetization augmentation part 24.2721946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0373 2.4891 1.5894 1.0553 0.8574 0.8574 0.2401 0.1723 free energy = -0.499286245730E+03 energy without entropy= -0.499267809970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3633948E-05 (-0.1852539E-05) number of electron 319.9999993 magnetization augmentation part 24.2721946 magnetization free energy = -0.499286249364E+03 energy without entropy= -0.499268222580E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5102 2 -41.5102 3 -44.6133 4 -44.6133 5 -99.9112 6 -96.0361 7 -99.9112 8 -96.0361 9 -79.6820 10 -75.7417 11 -79.6820 12 -75.7416 13 -79.8786 14 -75.3348 15 -79.8786 16 -75.3349 17 -79.2572 18 -76.1490 19 -79.2572 20 -76.1489 21 -79.6109 22 -76.0126 23 -79.6109 24 -76.0126 25 -78.3951 26 -77.0603 27 -78.3951 28 -77.0604 29 -78.7698 30 -76.4862 31 -78.7698 32 -76.4862 33 -77.4500 34 -77.4179 35 -77.4500 36 -77.4180 37 -80.6028 38 -80.5707 39 -80.6028 40 -80.5707 41 -80.5128 42 -80.8690 43 -80.5128 44 -80.8690 45 -81.7622 46 -79.8608 47 -81.7622 48 -79.8608 49 -42.3410 50 -39.6942 51 -42.3410 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0.378E+01 0.409E-03 -.918E-05 0.610E-02 ----------------------------------------------------------------------------------------------- 0.867E+01 0.561E+02 0.865E+02 -.924E-13 0.217E-12 0.182E-11 -.866E+01 -.561E+02 -.885E+02 -.149E-01 0.282E-01 0.204E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08968 -0.09491 15.10819 0.002158 -0.023024 -0.031845 3.51555 4.85538 15.10819 0.002158 -0.023024 -0.031845 6.85491 9.10092 21.21240 -0.079738 -0.000084 -0.060219 3.24967 4.15063 21.21240 -0.079738 -0.000084 -0.060219 3.14019 8.10874 18.85099 -0.031717 -0.011278 0.128763 3.87034 1.68201 12.56996 -0.091055 -0.242560 -0.116290 6.74543 3.15844 18.85099 -0.031717 -0.011278 0.128763 0.26511 6.63231 12.56996 -0.091055 -0.242560 -0.116290 0.77463 2.33943 18.68633 -0.004161 0.034605 -0.003572 6.43502 7.66527 12.38194 0.051948 0.011445 0.004244 4.37987 7.28973 18.68633 -0.004161 0.034605 -0.003572 2.82979 2.71498 12.38194 0.051948 0.011445 0.004244 3.18020 8.71636 20.27895 0.010866 0.017088 -0.071014 3.86791 0.64418 11.56251 0.014869 0.137996 0.172496 6.78544 3.76607 20.27895 0.010866 0.017088 -0.071014 0.26268 5.59448 11.56251 0.014869 0.137996 0.172496 3.07478 9.19103 17.89579 0.024665 0.011963 -0.054478 3.61788 1.02668 13.97714 0.033306 0.016225 -0.076131 6.68001 4.24074 17.89579 0.024665 0.011963 -0.054478 0.01264 5.97697 13.97714 0.033306 0.016225 -0.076131 1.96784 7.18957 18.82034 -0.014935 -0.031080 -0.000193 5.22023 2.35440 12.69921 0.005984 0.023190 -0.037645 5.57307 2.23927 18.82034 -0.014935 -0.031080 -0.000193 1.61499 7.30470 12.69921 0.005984 0.023190 -0.037645 1.37166 0.77866 16.34388 0.022092 -0.022258 0.025027 5.39275 8.95197 14.32692 -0.078243 0.166145 0.130745 4.97690 5.72895 16.34388 0.022092 -0.022258 0.025027 1.78751 4.00168 14.32692 -0.078243 0.166145 0.130745 2.22534 4.91809 16.91666 -0.062846 0.033347 0.001220 4.84866 4.81326 13.64984 -0.026874 0.032342 0.039869 5.83058 -0.03220 16.91666 -0.062846 0.033347 0.001220 1.24342 9.76356 13.64984 -0.026874 0.032342 0.039869 0.53674 7.84953 15.77429 -0.021069 0.014151 0.030948 6.63093 1.93732 14.74356 -0.029577 0.005261 0.014179 4.14198 2.89923 15.77429 -0.021069 0.014151 0.030948 3.02570 6.88761 14.74356 -0.029577 0.005261 0.014179 1.12165 0.59989 20.56438 0.085746 -0.048718 0.051035 1.25802 7.94343 21.91997 -0.061668 0.098458 0.078772 4.72689 5.55018 20.56438 0.085746 -0.048718 0.051035 4.86325 2.99313 21.91997 -0.061668 0.098458 0.078772 1.59311 5.35813 20.77757 0.075209 0.046310 -0.130687 1.96743 2.70524 22.11782 -0.068387 -0.118556 -0.083292 5.19835 0.40784 20.77757 0.075209 0.046310 -0.130687 5.57267 7.65553 22.11782 -0.068387 -0.118556 -0.083292 3.33238 5.16071 23.11577 0.031945 -0.010775 0.007320 3.20249 3.13695 19.48729 0.019290 0.006259 -0.023074 6.93762 0.21041 23.11577 0.031945 -0.010775 0.007320 6.80772 8.08725 19.48729 0.019290 0.006259 -0.023074 1.09284 1.39502 17.04604 -0.008995 0.022980 0.024225 5.72444 8.44853 13.49836 0.010739 -0.113825 -0.136619 4.69808 6.34531 17.04604 -0.008995 0.022980 0.024225 2.11920 3.49824 13.49836 0.010739 -0.113825 -0.136619 2.01650 0.17591 16.76898 -0.038490 0.025943 -0.024886 4.72071 9.65020 14.04141 0.002502 -0.055544 0.054105 5.62173 5.12621 16.76898 -0.038490 0.025943 -0.024886 1.11548 4.69990 14.04141 0.002502 -0.055544 0.054105 1.44471 4.49485 16.50757 -0.023624 -0.022219 -0.009523 5.73191 5.27530 13.75436 -0.020485 -0.068558 -0.048755 5.04995 9.44514 16.50757 -0.023624 -0.022219 -0.009523 2.12668 0.32500 13.75436 -0.020485 -0.068558 -0.048755 1.92263 5.81778 17.15223 -0.013613 -0.016221 -0.033638 4.98206 4.01024 13.07675 0.052610 0.031673 0.021025 5.52786 0.86749 17.15223 -0.013613 -0.016221 -0.033638 1.37683 8.96053 13.07675 0.052610 0.031673 0.021025 1.48818 7.75704 15.51961 0.001276 -0.004165 0.028733 6.07971 2.04851 13.85475 -0.018407 -0.008350 -0.002886 5.09341 2.80674 15.51961 0.001276 -0.004165 0.028733 2.47447 6.99881 13.85475 -0.018407 -0.008350 -0.002886 0.13383 7.13927 15.16565 0.073201 -0.004097 -0.029272 0.23375 2.46624 14.58932 0.034302 0.018850 0.006379 3.73906 2.18898 15.16565 0.073201 -0.004097 -0.029272 3.83898 7.41653 14.58932 0.034302 0.018850 0.006379 0.94370 1.21476 19.76998 -0.045062 -0.007236 -0.026520 1.14390 6.98546 21.71851 -0.008946 -0.088338 0.001541 4.54894 6.16505 19.76998 -0.045062 -0.007236 -0.026520 4.74914 2.03517 21.71851 -0.008946 -0.088338 0.001541 1.93533 0.07904 20.31358 -0.024487 -0.017304 0.055611 2.06025 8.18634 21.36741 0.064784 -0.022393 -0.047446 5.54057 5.02933 20.31358 -0.024487 -0.017304 0.055611 5.66548 3.23605 21.36741 0.064784 -0.022393 -0.047446 0.80795 4.75787 20.54507 0.032831 0.046499 0.037744 1.13662 2.98459 22.53973 0.008866 0.000132 -0.006196 4.41318 -0.19243 20.54507 0.032831 0.046499 0.037744 4.74185 7.93488 22.53973 0.008866 0.000132 -0.006196 1.72676 5.94795 19.97322 0.079666 -0.010197 0.059713 1.69756 1.91109 21.56148 0.052527 0.108881 0.039178 5.33200 0.99766 19.97322 0.079666 -0.010197 0.059713 5.30279 6.86139 21.56148 0.052527 0.108881 0.039178 2.52916 5.31429 23.64569 0.024314 0.030827 -0.010819 2.42863 3.06345 18.88262 -0.021024 0.040104 0.027660 6.13439 0.36400 23.64569 0.024314 0.030827 -0.010819 6.03387 8.01375 18.88262 -0.021024 0.040104 0.027660 0.37063 -0.22575 23.70537 -0.015160 -0.042663 0.004879 0.41837 7.82819 18.99110 -0.007132 0.008770 0.019592 3.97586 4.72454 23.70537 -0.015160 -0.042663 0.004879 4.02361 2.87789 18.99110 -0.007132 0.008770 0.019592 ----------------------------------------------------------------------------------- total drift: -0.008453 0.029384 0.001556 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4685716562 eV energy without entropy= -504.4505448719 energy(sigma->0) = -504.45955826 d Force = 0.3778212E-02[-0.510E-02, 0.127E-01] d Energy = 0.3770304E-02 0.791E-05 d Force = 0.1731636E+01[ 0.186E+01, 0.160E+01] d Ewald = 0.1731558E+01 0.788E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7826001E-03 (-0.7780071E-01) number of electron 319.9999994 magnetization augmentation part 24.2767573 magnetization free energy = -0.499287028330E+03 energy without entropy= -0.499268851581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1375929E-02 (-0.1513428E-02) number of electron 319.9999994 magnetization augmentation part 24.2713223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 0.9625 free energy = -0.499288404260E+03 energy without entropy= -0.499269291822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5882529E-03 (-0.6662436E-04) number of electron 319.9999994 magnetization augmentation part 24.2897059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6807 1.1031 0.2583 free energy = -0.499288992513E+03 energy without entropy= -0.499274181349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6887157E-03 (-0.4050761E-04) number of electron 319.9999994 magnetization augmentation part 24.2714201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 2.1654 0.9965 0.1875 free energy = -0.499288303797E+03 energy without entropy= -0.499269142755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5022193E-04 (-0.2406314E-04) number of electron 319.9999994 magnetization augmentation part 24.2758851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 2.2423 0.8984 0.8259 0.1869 free energy = -0.499288253575E+03 energy without entropy= -0.499269921527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7930899E-05 (-0.1379761E-04) number of electron 319.9999994 magnetization augmentation part 24.2752858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 2.2676 0.9018 0.9018 0.1857 0.2110 free energy = -0.499288261506E+03 energy without entropy= -0.499269841428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6586277E-05 (-0.9975338E-05) number of electron 319.9999994 magnetization augmentation part 24.2752858 magnetization free energy = -0.499288254920E+03 energy without entropy= -0.499269831929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5046 2 -41.5046 3 -44.6184 4 -44.6184 5 -99.9073 6 -96.0333 7 -99.9073 8 -96.0336 9 -79.6772 10 -75.7376 11 -79.6772 12 -75.7369 13 -79.8821 14 -75.3427 15 -79.8821 16 -75.3437 17 -79.2483 18 -76.1461 19 -79.2483 20 -76.1462 21 -79.6092 22 -76.0018 23 -79.6092 24 -76.0024 25 -78.3896 26 -77.0554 27 -78.3896 28 -77.0553 29 -78.7676 30 -76.4834 31 -78.7676 32 -76.4834 33 -77.4455 34 -77.4153 35 -77.4455 36 -77.4154 37 -80.6042 38 -80.5745 39 -80.6042 40 -80.5745 41 -80.5200 42 -80.8732 43 -80.5200 44 -80.8732 45 -81.7612 46 -79.8626 47 -81.7612 48 -79.8626 49 -42.3380 50 -39.6801 51 -42.3380 52 -39.6800 53 -42.1166 54 -40.1171 55 -42.1165 56 -40.1171 57 -42.4896 58 -39.6995 59 -42.4896 60 -39.6994 61 -42.5407 62 -39.7421 63 -42.5407 64 -39.7422 65 -41.1134 66 -39.6619 67 -41.1134 68 -39.6619 69 -40.2940 70 -41.1765 71 -40.2940 72 -41.1766 73 -43.3408 74 -44.1942 75 -43.3408 76 -44.1942 77 -43.9482 78 -43.7447 79 -43.9482 80 -43.7447 81 -43.4597 82 -44.9450 83 -43.4597 84 -44.9450 85 -43.6417 86 -43.8707 87 -43.6417 88 -43.8707 89 -45.5829 90 -43.2706 91 -45.5829 92 -43.2706 93 -45.4732 94 -43.0902 95 -45.4732 96 -43.0902 E-fermi : -1.8606 XC(G=0): -4.3297 alpha+bet : -3.1374 Fermi energy: -1.8606273470 k-point 1 : 0.0000 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----------------------------------------------------------------------------------- total drift: 0.000894 0.061171 -0.006521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4692875044 eV energy without entropy= -504.4508645139 energy(sigma->0) = -504.46007601 d Force = 0.7031051E-03[-0.583E-04, 0.146E-02] d Energy = 0.7158482E-03-0.127E-04 d Force =-0.5233787E+00[-0.513E+00,-0.534E+00] d Ewald =-0.5233793E+00 0.627E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1886100E-02 (-0.1404289E+00) number of electron 319.9999995 magnetization augmentation part 24.2787907 magnetization free energy = -0.499290147606E+03 energy without entropy= -0.499273245403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4764731E-02 (-0.2953268E-02) number of electron 319.9999995 magnetization augmentation part 24.2484747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4167 0.4167 free energy = -0.499294912336E+03 energy without entropy= -0.499273506987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1570595E-02 (-0.2635633E-03) number of electron 319.9999995 magnetization augmentation part 24.2898797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5912 0.9747 0.2078 free energy = -0.499293341742E+03 energy without entropy= -0.499279432138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1046561E-02 (-0.5278215E-04) number of electron 319.9999995 magnetization augmentation part 24.2709495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 2.2280 0.9863 0.2008 free energy = -0.499292295181E+03 energy without entropy= -0.499273555154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8068491E-05 (-0.5189700E-04) number of electron 319.9999995 magnetization augmentation part 24.2764706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 2.2636 0.9426 0.9426 0.1996 free energy = -0.499292303249E+03 energy without entropy= -0.499274805474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1805348E-04 (-0.2917154E-04) number of electron 319.9999995 magnetization augmentation part 24.2731248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 2.2881 0.9917 0.9917 0.1993 0.2368 free energy = -0.499292285196E+03 energy without entropy= -0.499274056019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1317927E-04 (-0.2807745E-04) number of electron 319.9999995 magnetization augmentation part 24.2729736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 2.4907 1.2325 1.2325 0.7675 0.1996 0.1711 free energy = -0.499292272016E+03 energy without entropy= -0.499273986139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3671084E-05 (-0.2766409E-05) number of electron 319.9999995 magnetization augmentation part 24.2729736 magnetization free energy = -0.499292268345E+03 energy without entropy= -0.499274061594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5033 2 -41.5033 3 -44.6105 4 -44.6105 5 -99.9100 6 -96.0299 7 -99.9100 8 -96.0301 9 -79.6799 10 -75.7371 11 -79.6799 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-.890E-04 0.818E-03 0.372E+02 0.242E+01 -.248E+01 -.436E+02 -.297E+01 -.239E+01 0.635E+01 0.573E+00 0.487E+01 -.184E-03 0.661E-04 0.208E-03 -.575E+02 0.327E+02 -.234E+03 0.632E+02 -.364E+02 0.239E+03 -.567E+01 0.374E+01 -.487E+01 -.474E-05 0.953E-04 0.381E-03 -.329E+02 0.153E+02 -.142E+02 0.392E+02 -.173E+02 0.103E+02 -.632E+01 0.200E+01 0.378E+01 0.271E-03 0.349E-04 0.219E-03 -.575E+02 0.327E+02 -.234E+03 0.632E+02 -.364E+02 0.239E+03 -.567E+01 0.374E+01 -.487E+01 -.471E-05 0.946E-04 0.381E-03 -.329E+02 0.153E+02 -.142E+02 0.392E+02 -.173E+02 0.103E+02 -.632E+01 0.200E+01 0.378E+01 0.272E-03 0.274E-04 0.200E-03 ----------------------------------------------------------------------------------------------- 0.884E+01 0.555E+02 0.878E+02 0.142E-12 -.924E-12 0.501E-11 -.886E+01 -.554E+02 -.879E+02 -.783E-03 -.340E-02 0.891E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08948 -0.09524 15.10780 -0.005844 -0.017796 -0.024732 3.51576 4.85505 15.10780 -0.005844 -0.017796 -0.024732 6.85469 9.10073 21.21226 -0.069985 0.001335 -0.058998 3.24946 4.15044 21.21226 -0.069985 0.001335 -0.058998 3.13976 8.10884 18.85223 -0.033909 0.019802 0.029352 3.86955 1.68017 12.56940 -0.022555 -0.079268 0.012081 6.74499 3.15855 18.85223 -0.033909 0.019802 0.029352 0.26432 6.63046 12.56940 -0.022555 -0.079268 0.012081 0.77481 2.33971 18.68680 -0.019863 0.032964 0.007910 6.43565 7.66490 12.38194 0.018731 0.028003 0.006250 4.38004 7.29001 18.68680 -0.019863 0.032964 0.007910 2.83042 2.71461 12.38194 0.018731 0.028003 0.006250 3.18050 8.71743 20.27884 0.011778 0.016320 -0.048729 3.86795 0.64509 11.56404 0.009701 0.006202 0.041129 6.78573 3.76714 20.27884 0.011778 0.016320 -0.048729 0.26271 5.59538 11.56404 0.009701 0.006202 0.041129 3.07453 9.19116 17.89484 0.022944 -0.046194 0.004117 3.61849 1.02676 13.97654 0.018369 0.005286 -0.059440 6.67977 4.24087 17.89484 0.022944 -0.046194 0.004117 0.01326 5.97706 13.97654 0.018369 0.005286 -0.059440 1.96723 7.18901 18.82116 0.010188 -0.007388 0.008850 5.22015 2.35441 12.69869 -0.015782 0.007898 -0.036863 5.57247 2.23871 18.82116 0.010188 -0.007388 0.008850 1.61492 7.30471 12.69869 -0.015782 0.007898 -0.036863 1.37158 0.77856 16.34396 -0.010894 0.017110 0.030510 5.39224 8.95312 14.32854 -0.017424 0.075638 0.039488 4.97682 5.72886 16.34396 -0.010894 0.017110 0.030510 1.78701 4.00283 14.32854 -0.017424 0.075638 0.039488 2.22396 4.91843 16.91734 -0.053264 -0.019192 -0.018917 4.84825 4.81366 13.64997 -0.026096 0.013311 0.024263 5.82920 -0.03186 16.91734 -0.053264 -0.019192 -0.018917 1.24302 9.76395 13.64997 -0.026096 0.013311 0.024263 0.53666 7.84936 15.77449 -0.033171 0.014133 0.033266 6.63068 1.93736 14.74399 -0.014791 0.016852 0.002524 4.14189 2.89907 15.77449 -0.033171 0.014133 0.033266 3.02545 6.88766 14.74399 -0.014791 0.016852 0.002524 1.12216 0.59903 20.56523 0.044242 -0.002176 0.013992 1.25782 7.94366 21.91996 -0.039024 0.039161 0.047625 4.72739 5.54932 20.56523 0.044242 -0.002176 0.013992 4.86306 2.99337 21.91996 -0.039024 0.039161 0.047625 1.59464 5.35907 20.77715 0.039401 -0.004529 -0.086616 1.96700 2.70443 22.11689 -0.049350 -0.045211 -0.034010 5.19987 0.40878 20.77715 0.039401 -0.004529 -0.086616 5.57223 7.65472 22.11689 -0.049350 -0.045211 -0.034010 3.33353 5.16029 23.11600 0.028101 -0.008492 -0.006946 3.20253 3.13780 19.48724 -0.000399 0.011281 -0.024625 6.93876 0.20999 23.11600 0.028101 -0.008492 -0.006946 6.80776 8.08809 19.48724 -0.000399 0.011281 -0.024625 1.09257 1.39557 17.04635 -0.000339 0.003381 0.002624 5.72422 8.44717 13.49681 -0.010979 -0.067471 -0.050771 4.69781 6.34586 17.04635 -0.000339 0.003381 0.002624 2.11899 3.49687 13.49681 -0.010979 -0.067471 -0.050771 2.01575 0.17612 16.76880 -0.015458 0.005390 -0.008541 4.72063 9.64968 14.04207 -0.018628 -0.028003 0.048641 5.62099 5.12642 16.76880 -0.015458 0.005390 -0.008541 1.11540 4.69939 14.04207 -0.018628 -0.028003 0.048641 1.44398 4.49453 16.50698 -0.011903 -0.014611 -0.004365 5.73160 5.27447 13.75379 -0.009109 -0.054636 -0.039756 5.04921 9.44482 16.50698 -0.011903 -0.014611 -0.004365 2.12636 0.32417 13.75379 -0.009109 -0.054636 -0.039756 1.92174 5.81768 17.15073 -0.030921 0.027547 -0.022483 4.98249 4.01013 13.07732 0.043695 0.028382 0.021942 5.52697 0.86739 17.15073 -0.030921 0.027547 -0.022483 1.37725 8.96043 13.07732 0.043695 0.028382 0.021942 1.48788 7.75738 15.52026 0.018882 -0.004994 0.026016 6.07928 2.04858 13.85459 -0.017738 -0.008852 0.000563 5.09311 2.80709 15.52026 0.018882 -0.004994 0.026016 2.47404 6.99888 13.85459 -0.017738 -0.008852 0.000563 0.13484 7.13899 15.16538 0.067938 -0.004290 -0.030649 0.23397 2.46640 14.58952 0.015355 0.007310 0.010746 3.74007 2.18869 15.16538 0.067938 -0.004290 -0.030649 3.83920 7.41670 14.58952 0.015355 0.007310 0.010746 0.94311 1.21466 19.76946 -0.031298 -0.035246 0.010570 1.14435 6.98441 21.71681 -0.004685 -0.029874 0.016781 4.54834 6.16496 19.76946 -0.031298 -0.035246 0.010570 4.74959 2.03412 21.71681 -0.004685 -0.029874 0.016781 1.93522 0.07883 20.31446 -0.003395 -0.028307 0.045930 2.06092 8.18619 21.36697 0.038204 -0.022408 -0.028096 5.54045 5.02912 20.31446 -0.003395 -0.028307 0.045930 5.66616 3.23590 21.36697 0.038204 -0.022408 -0.028096 0.80846 4.75861 20.54543 0.052625 0.063376 0.037964 1.13675 2.98490 22.53953 0.014403 -0.006542 -0.010776 4.41369 -0.19168 20.54543 0.052625 0.063376 0.037964 4.74199 7.93519 22.53953 0.014403 -0.006542 -0.010776 1.72845 5.94802 19.97382 0.082873 0.017067 0.016290 1.69779 1.91224 21.56131 0.029658 0.048445 0.000282 5.33369 0.99772 19.97382 0.082873 0.017067 0.016290 5.30302 6.86253 21.56131 0.029658 0.048445 0.000282 2.53030 5.31529 23.64512 0.015460 0.032933 -0.003428 2.42801 3.06449 18.88298 -0.011414 0.039562 0.031731 6.13554 0.36499 23.64512 0.015460 0.032933 -0.003428 6.03325 8.01479 18.88298 -0.011414 0.039562 0.031731 0.37043 -0.22752 23.70558 -0.005083 -0.049192 0.014086 0.41793 7.82846 18.99114 0.000750 0.005983 0.013220 3.97566 4.72277 23.70558 -0.005083 -0.049192 0.014086 4.02317 2.87816 18.99114 0.000750 0.005983 0.013220 ----------------------------------------------------------------------------------- total drift: -0.022928 0.026090 0.001541 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4749405595 eV energy without entropy= -504.4567338078 energy(sigma->0) = -504.46583718 d Force = 0.5659452E-02[ 0.412E-02, 0.720E-02] d Energy = 0.5653055E-02 0.640E-05 d Force =-0.3744284E+01[-0.373E+01,-0.376E+01] d Ewald =-0.3744286E+01 0.217E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005653 1 .order -0.005659 -0.007203 -0.004116 (g-gl).g = 0.266E-01 g.g = 0.256E-01 gl.gl = 0.386E-01 g(Force) = 0.256E-01 g(Stress)= 0.000E+00 ortho = 0.399E-03 gamma = 0.68717 trial = 0.27836 opt step = 0.64955 (harmonic = 0.64955) maximal distance =0.00867362 next E = -504.477691 (d E = -0.00840) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3311075E-02 (-0.2498477E+00) number of electron 319.9999998 magnetization augmentation part 24.2775171 magnetization free energy = -0.499288960941E+03 energy without entropy= -0.499272767832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8147266E-02 (-0.5284179E-02) number of electron 319.9999998 magnetization augmentation part 24.2404198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4494 0.4494 free energy = -0.499297108207E+03 energy without entropy= -0.499275634549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2419314E-02 (-0.4600740E-03) number of electron 319.9999998 magnetization augmentation part 24.2918898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 0.9788 0.2219 free energy = -0.499294688893E+03 energy without entropy= -0.499282725160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1818314E-02 (-0.9573358E-04) number of electron 319.9999998 magnetization augmentation part 24.2665913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 2.2223 0.9814 0.2115 free energy = -0.499292870579E+03 energy without entropy= -0.499274035969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3715653E-04 (-0.8801266E-04) number of electron 319.9999998 magnetization augmentation part 24.2757540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.2777 0.9700 0.9700 0.2098 free energy = -0.499292907735E+03 energy without entropy= -0.499276219251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9469662E-04 (-0.1580770E-04) number of electron 319.9999998 magnetization augmentation part 24.2696191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 2.5157 0.2097 1.1933 1.1933 0.7671 free energy = -0.499292813039E+03 energy without entropy= -0.499274672295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1870510E-05 (-0.8331331E-05) number of electron 319.9999998 magnetization augmentation part 24.2696191 magnetization free energy = -0.499292814909E+03 energy without entropy= -0.499274869979E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5020 2 -41.5020 3 -44.5987 4 -44.5987 5 -99.9124 6 -96.0245 7 -99.9124 8 -96.0256 9 -79.6824 10 -75.7371 11 -79.6824 12 -75.7349 13 -79.8958 14 -75.3518 15 -79.8958 16 -75.3548 17 -79.2366 18 -76.1371 19 -79.2366 20 -76.1373 21 -79.6062 22 -75.9774 23 -79.6062 24 -75.9795 25 -78.3864 26 -77.0407 27 -78.3864 28 -77.0406 29 -78.7479 30 -76.4863 31 -78.7479 32 -76.4865 33 -77.4458 34 -77.3937 35 -77.4457 36 -77.3937 37 -80.5787 38 -80.5588 39 -80.5787 40 -80.5588 41 -80.5134 42 -80.8770 43 -80.5134 44 -80.8770 45 -81.7715 46 -79.8496 47 -81.7715 48 -79.8496 49 -42.3138 50 -39.6103 51 -42.3138 52 -39.6099 53 -42.1231 54 -40.1107 55 -42.1231 56 -40.1108 57 -42.4541 58 -39.7166 59 -42.4541 60 -39.7165 61 -42.5553 62 -39.7278 63 -42.5553 64 -39.7282 65 -41.1357 66 -39.6201 67 -41.1357 68 -39.6205 69 -40.2891 70 -41.1505 71 -40.2890 72 -41.1506 73 -43.2802 74 -44.1449 75 -43.2802 76 -44.1449 77 -43.9400 78 -43.7397 79 -43.9400 80 -43.7397 81 -43.4237 82 -44.9427 83 -43.4237 84 -44.9427 85 -43.6379 86 -43.8919 87 -43.6379 88 -43.8919 89 -45.6070 90 -43.2471 91 -45.6070 92 -43.2471 93 -45.4941 94 -43.0849 95 -45.4941 96 -43.0849 E-fermi : -1.8610 XC(G=0): -4.3291 alpha+bet : -3.1374 Fermi energy: -1.8609767616 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3154 2.00000 2 -28.2992 2.00000 3 -26.4472 2.00000 4 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-5.18486 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78397.71820 78399.79548-84983.94831 -221.88723 610.32871 82.23955 Hartree 83160.17584 83358.30377-77430.22807 -84.97773 286.72172 73.02448 E(xc) -1469.39112 -1470.56806 -1472.36655 -0.77062 1.67272 0.09566 Local ************************158083.31034 272.54854 -816.55060 -159.73449 n-local -843.85315 -838.33112 -852.17867 -1.72234 2.76248 0.69924 augment 205.29930 212.59074 217.73015 2.16987 -5.30552 0.41891 Kinetic 6043.07218 6134.58537 6226.68770 33.75355 -79.00397 4.20109 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68955 -6.80908 -5.78865 0.01839 0.16094 -0.02768 ------------------------------------------------------------------------------------- Total 2.25873 -3.74064 -4.04342 -0.86755 0.78649 0.91676 in kB 1.94974 -3.22893 -3.49029 -0.74887 0.67890 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22.53856 0.031571 -0.015285 -0.020959 4.41561 -0.18962 20.54608 0.099811 0.097369 0.057959 4.74266 7.93695 22.53856 0.031571 -0.015285 -0.020959 1.73341 5.94815 19.97537 0.087427 0.032607 -0.002759 1.69690 1.91426 21.55948 0.018804 0.010606 -0.019444 5.33864 0.99786 19.97537 0.087427 0.032607 -0.002759 5.30214 6.86456 21.55948 0.018804 0.010606 -0.019444 2.53508 5.31920 23.64277 -0.002496 0.036714 0.011180 2.42597 3.06820 18.88387 0.007130 0.041849 0.048018 6.14032 0.36891 23.64277 -0.002496 0.036714 0.011180 6.03121 8.01849 18.88387 0.007130 0.041849 0.048018 0.37018 -0.23497 23.70668 0.006904 -0.055915 0.030150 0.41562 7.82975 18.99071 0.005164 0.007636 0.016575 3.97542 4.71532 23.70668 0.006904 -0.055915 0.030150 4.02085 2.87945 18.99071 0.005164 0.007636 0.016575 ----------------------------------------------------------------------------------- total drift: -0.032279 0.019402 -0.023962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4776765381 eV energy without entropy= -504.4597316084 energy(sigma->0) = -504.46870407 d Force = 0.2803098E-02[ 0.117E-03, 0.549E-02] d Energy = 0.2735979E-02 0.671E-04 d Force =-0.4947468E+01[-0.492E+01,-0.497E+01] d Ewald =-0.4947474E+01 0.553E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1483558E-02 (-0.1820633E+00) number of electron 319.9999999 magnetization augmentation part 24.2714540 magnetization free energy = -0.499294296597E+03 energy without entropy= -0.499276238432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3216239E-02 (-0.3568560E-02) number of electron 319.9999999 magnetization augmentation part 24.2734275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0342 1.0342 free energy = -0.499297512836E+03 energy without entropy= -0.499280075452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9169434E-03 (-0.9911956E-03) number of electron 319.9999999 magnetization augmentation part 24.2614544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 1.1405 0.2397 free energy = -0.499298429779E+03 energy without entropy= -0.499279248780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1042720E-02 (-0.1490839E-02) number of electron 319.9999999 magnetization augmentation part 24.2762778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 1.8332 0.9794 0.1688 free energy = -0.499297387059E+03 energy without entropy= -0.499280588975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1275099E-03 (-0.4307416E-04) number of electron 319.9999999 magnetization augmentation part 24.2689660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8631 1.9446 0.9717 0.1708 0.3653 free energy = -0.499297259549E+03 energy without entropy= -0.499278782707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2119824E-04 (-0.7934360E-04) number of electron 319.9999999 magnetization augmentation part 24.2754812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9454 2.2935 1.0427 1.0427 0.1741 0.1741 free energy = -0.499297238351E+03 energy without entropy= -0.499280163089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4282269E-04 (-0.4816569E-05) number of electron 319.9999999 magnetization augmentation part 24.2718643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 2.4002 1.2032 1.2032 0.8623 0.1741 0.1741 free energy = -0.499297195528E+03 energy without entropy= -0.499279282017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1497589E-05 (-0.1673669E-05) number of electron 319.9999999 magnetization augmentation part 24.2718643 magnetization free energy = -0.499297194031E+03 energy without entropy= -0.499279311292E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5110 2 -41.5109 3 -44.5909 4 -44.5909 5 -99.9059 6 -96.0285 7 -99.9059 8 -96.0285 9 -79.6630 10 -75.7334 11 -79.6630 12 -75.7334 13 -79.8895 14 -75.3449 15 -79.8895 16 -75.3449 17 -79.2423 18 -76.1584 19 -79.2423 20 -76.1584 21 -79.6043 22 -75.9806 23 -79.6043 24 -75.9805 25 -78.3934 26 -77.0434 27 -78.3934 28 -77.0434 29 -78.7452 30 -76.5021 31 -78.7452 32 -76.5021 33 -77.4560 34 -77.4007 35 -77.4559 36 -77.4008 37 -80.5688 38 -80.5489 39 -80.5688 40 -80.5489 41 -80.5188 42 -80.8758 43 -80.5188 44 -80.8758 45 -81.7698 46 -79.8473 47 -81.7698 48 -79.8473 49 -42.3318 50 -39.5911 51 -42.3318 52 -39.5910 53 -42.1262 54 -40.1249 55 -42.1262 56 -40.1249 57 -42.4658 58 -39.7383 59 -42.4658 60 -39.7383 61 -42.5340 62 -39.7385 63 -42.5340 64 -39.7386 65 -41.1328 66 -39.6213 67 -41.1328 68 -39.6214 69 -40.2964 70 -41.1550 71 -40.2964 72 -41.1550 73 -43.2743 74 -44.1225 75 -43.2743 76 -44.1225 77 -43.9311 78 -43.7187 79 -43.9311 80 -43.7187 81 -43.4453 82 -44.9556 83 -43.4453 84 -44.9556 85 -43.6411 86 -43.9023 87 -43.6411 88 -43.9023 89 -45.5993 90 -43.2507 91 -45.5993 92 -43.2507 93 -45.4884 94 -43.0873 95 -45.4884 96 -43.0873 E-fermi : -1.8576 XC(G=0): -4.3340 alpha+bet : -3.1374 Fermi energy: -1.8576398401 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289358 Edisp (eV): -5.18692 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78404.03520 78413.08345-84992.68691 -222.59783 605.60307 83.59379 Hartree 83168.36547 83368.39938-77438.73653 -85.25253 284.60848 73.04979 E(xc) -1469.44585 -1470.59310 -1472.40781 -0.78492 1.66792 0.09944 Local ************************158100.54478 273.21066 -809.93944 -160.60425 n-local -843.96282 -838.29693 -852.07591 -1.66906 2.62660 0.68096 augment 205.33968 212.55765 217.75176 2.20232 -5.31031 0.38842 Kinetic 6043.89818 6134.09382 6226.87574 34.21479 -78.80391 3.85544 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69096 -6.80750 -5.78364 0.01673 0.16198 -0.02921 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4.14895 21.21497 -0.067509 0.003999 -0.067684 3.13735 8.11103 18.85521 0.024495 -0.039378 0.011098 3.86934 1.67708 12.57120 0.022538 0.029074 -0.005208 6.74259 3.16074 18.85521 0.024495 -0.039378 0.011098 0.26410 6.62737 12.57120 0.022538 0.029074 -0.005208 0.77454 2.34146 18.69118 -0.078180 0.051331 0.007886 6.43610 7.66220 12.38225 -0.021442 0.048065 0.034128 4.37977 7.29176 18.69118 -0.078180 0.051331 0.007886 2.83087 2.71190 12.38225 -0.021442 0.048065 0.034128 3.18299 8.72543 20.27968 -0.007062 0.002059 -0.063202 3.86748 0.64368 11.56697 0.007763 -0.073748 -0.024205 6.78822 3.77514 20.27968 -0.007062 0.002059 -0.063202 0.26225 5.59397 11.56697 0.007763 -0.073748 -0.024205 3.07007 9.18836 17.89233 0.004390 -0.053846 0.019981 3.62186 1.02643 13.97679 -0.010042 -0.018823 0.006303 6.67531 4.23806 17.89233 0.004390 -0.053846 0.019981 0.01662 5.97672 13.97679 -0.010042 -0.018823 0.006303 1.96559 7.18836 18.82982 0.052925 0.044447 0.009498 5.21988 2.35367 12.69718 -0.006495 0.013089 -0.010639 5.57083 2.23807 18.82982 0.052925 0.044447 0.009498 1.61465 7.30397 12.69718 -0.006495 0.013089 -0.010639 1.36863 0.78023 16.34439 -0.012269 0.009134 0.012472 5.39207 8.95230 14.33184 0.038861 -0.025260 -0.102562 4.97386 5.73053 16.34439 -0.012269 0.009134 0.012472 1.78684 4.00201 14.33184 0.038861 -0.025260 -0.102562 2.21484 4.91648 16.92185 -0.013849 0.017233 -0.021706 4.84627 4.81440 13.64817 -0.011052 -0.017498 0.015064 5.82007 -0.03382 16.92185 -0.013849 0.017233 -0.021706 1.24103 9.76469 13.64817 -0.011052 -0.017498 0.015064 0.53509 7.84817 15.77561 -0.010159 0.016186 0.027792 6.62945 1.93763 14.74559 -0.020072 0.030226 -0.032320 4.14033 2.89787 15.77561 -0.010159 0.016186 0.027792 3.02422 6.88792 14.74559 -0.020072 0.030226 -0.032320 1.12116 0.59679 20.56692 0.013881 0.063469 -0.032984 1.25921 7.93868 21.91554 0.002529 -0.022820 0.007443 4.72640 5.54709 20.56692 0.013881 0.063469 -0.032984 4.86445 2.98839 21.91554 0.002529 -0.022820 0.007443 1.60072 5.36293 20.78078 0.014893 -0.053071 -0.058555 1.96641 2.70448 22.11386 0.006186 0.033410 0.005390 5.20595 0.41263 20.78078 0.014893 -0.053071 -0.058555 5.57164 7.65477 22.11386 0.006186 0.033410 0.005390 3.34311 5.15700 23.11656 0.016649 -0.010559 -0.007995 3.20060 3.14501 19.48705 0.005438 0.003558 -0.017009 6.94835 0.20670 23.11656 0.016649 -0.010559 -0.007995 6.80583 8.09530 19.48705 0.005438 0.003558 -0.017009 1.09088 1.39815 17.04607 -0.005722 0.011336 0.015458 5.72161 8.44311 13.49381 -0.026943 -0.004112 0.074050 4.69612 6.34845 17.04607 -0.005722 0.011336 0.015458 2.11638 3.49282 13.49381 -0.026943 -0.004112 0.074050 2.01125 0.17632 16.76895 -0.005860 0.003804 0.003105 4.72093 9.64787 14.04505 -0.031190 -0.007261 0.044598 5.61649 5.12662 16.76895 -0.005860 0.003804 0.003105 1.11570 4.69758 14.04505 -0.031190 -0.007261 0.044598 1.43994 4.49340 16.50228 -0.029474 -0.033670 -0.016238 5.73036 5.27172 13.75188 -0.000444 -0.034614 -0.029280 5.04517 9.44370 16.50228 -0.029474 -0.033670 -0.016238 2.12513 0.32143 13.75188 -0.000444 -0.034614 -0.029280 1.91308 5.82018 17.13899 -0.028777 0.014476 -0.017495 4.98276 4.00678 13.08114 0.031502 0.022620 0.008200 5.51832 0.86989 17.13899 -0.028777 0.014476 -0.017495 1.37753 8.95707 13.08114 0.031502 0.022620 0.008200 1.48741 7.76048 15.52339 0.018365 -0.009931 0.029330 6.07720 2.04959 13.85451 -0.001482 -0.013978 0.021102 5.09265 2.81019 15.52339 0.018365 -0.009931 0.029330 2.47196 6.99989 13.85451 -0.001482 -0.013978 0.021102 0.13881 7.13599 15.16456 0.053640 0.001813 -0.030403 0.23357 2.46651 14.59114 -0.006370 -0.006584 0.015263 3.74405 2.18569 15.16456 0.053640 0.001813 -0.030403 3.83880 7.41681 14.59114 -0.006370 -0.006584 0.015263 0.94098 1.21274 19.76879 -0.014941 -0.068134 0.058713 1.14974 6.97945 21.69910 -0.004766 0.033631 0.052067 4.54622 6.16303 19.76879 -0.014941 -0.068134 0.058713 4.75498 2.02915 21.69910 -0.004766 0.033631 0.052067 1.93562 0.07846 20.31886 0.014088 -0.033347 0.031560 2.06422 8.18719 21.36538 -0.003567 -0.021209 0.004957 5.54085 5.02875 20.31886 0.014088 -0.033347 0.031560 5.66946 3.23689 21.36538 -0.003567 -0.021209 0.004957 0.81357 4.76396 20.54756 0.059347 0.068506 0.038132 1.13850 2.98792 22.53740 -0.013946 -0.006073 -0.000966 4.41881 -0.18633 20.54756 0.059347 0.068506 0.038132 4.74374 7.93822 22.53740 -0.013946 -0.006073 -0.000966 1.73902 5.94878 19.97664 0.080132 0.039724 -0.022486 1.69645 1.91616 21.55762 0.001884 -0.026345 -0.038373 5.34425 0.99848 19.97664 0.080132 0.039724 -0.022486 5.30168 6.86646 21.55762 0.001884 -0.026345 -0.038373 2.53912 5.32313 23.64094 0.016175 0.033628 -0.000316 2.42435 3.07202 18.88538 -0.020307 0.035254 0.021649 6.14436 0.37283 23.64094 0.016175 0.033628 -0.000316 6.02958 8.02232 18.88538 -0.020307 0.035254 0.021649 0.37009 -0.24222 23.70809 -0.004281 -0.046852 0.019564 0.41372 7.83096 18.99061 0.008234 0.005817 0.012121 3.97532 4.70808 23.70809 -0.004281 -0.046852 0.019564 4.01895 2.88067 18.99061 0.008234 0.005817 0.012121 ----------------------------------------------------------------------------------- total drift: -0.035095 0.011110 -0.004828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4841123939 eV energy without entropy= -504.4662296548 energy(sigma->0) = -504.47517102 d Force = 0.6460859E-02[ 0.447E-02, 0.845E-02] d Energy = 0.6435856E-02 0.250E-04 d Force =-0.1086640E+02[-0.108E+02,-0.109E+02] d Ewald =-0.1086638E+02-0.203E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006436 1 .order -0.006461 -0.008451 -0.004471 (g-gl).g = 0.249E-01 g.g = 0.256E-01 gl.gl = 0.256E-01 g(Force) = 0.256E-01 g(Stress)= 0.000E+00 ortho = 0.316E-03 gamma = 0.97229 trial = 0.32610 opt step = 0.69237 (harmonic = 0.69237) maximal distance =0.01190940 next E = -504.486648 (d E = -0.00897) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3303366E-02 (-0.2297572E+00) number of electron 319.9999999 magnetization augmentation part 24.2726981 magnetization free energy = -0.499293892162E+03 energy without entropy= -0.499275880138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3997532E-02 (-0.4436710E-02) number of electron 319.9999999 magnetization augmentation part 24.2762110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 1.0680 free energy = -0.499297889694E+03 energy without entropy= -0.499280837515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4051170E-03 (-0.1335674E-03) number of electron 319.9999999 magnetization augmentation part 24.2588568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7704 1.1601 0.3808 free energy = -0.499298294811E+03 energy without entropy= -0.499277929264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3932718E-03 (-0.1637756E-03) number of electron 319.9999999 magnetization augmentation part 24.2837425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 1.8601 0.9943 0.1877 free energy = -0.499297901540E+03 energy without entropy= -0.499282766156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4023471E-03 (-0.7504892E-04) number of electron 319.9999999 magnetization augmentation part 24.2739436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 2.1180 0.9248 0.9248 0.1876 free energy = -0.499297499192E+03 energy without entropy= -0.499279801910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9576073E-04 (-0.1275132E-03) number of electron 319.9999999 magnetization augmentation part 24.2728147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 2.2949 1.0485 1.0485 0.1920 0.1842 free energy = -0.499297594953E+03 energy without entropy= -0.499279698428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9162805E-04 (-0.8654300E-04) number of electron 319.9999999 magnetization augmentation part 24.2740733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 2.3706 1.1134 1.1134 0.6778 0.1867 0.1751 free energy = -0.499297503325E+03 energy without entropy= -0.499279831166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4376525E-06 (-0.1346316E-05) number of electron 319.9999999 magnetization augmentation part 24.2740733 magnetization free energy = -0.499297502888E+03 energy without entropy= -0.499279746137E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5228 2 -41.5228 3 -44.5824 4 -44.5824 5 -99.8998 6 -96.0325 7 -99.8998 8 -96.0326 9 -79.6423 10 -75.7303 11 -79.6423 12 -75.7307 13 -79.8837 14 -75.3365 15 -79.8837 16 -75.3360 17 -79.2502 18 -76.1825 19 -79.2502 20 -76.1826 21 -79.6031 22 -75.9841 23 -79.6031 24 -75.9837 25 -78.4030 26 -77.0478 27 -78.4030 28 -77.0478 29 -78.7431 30 -76.5209 31 -78.7431 32 -76.5209 33 -77.4688 34 -77.4100 35 -77.4688 36 -77.4101 37 -80.5583 38 -80.5370 39 -80.5583 40 -80.5370 41 -80.5259 42 -80.8753 43 -80.5259 44 -80.8753 45 -81.7675 46 -79.8457 47 -81.7675 48 -79.8457 49 -42.3537 50 -39.5719 51 -42.3537 52 -39.5718 53 -42.1313 54 -40.1424 55 -42.1313 56 -40.1424 57 -42.4800 58 -39.7642 59 -42.4800 60 -39.7642 61 -42.5107 62 -39.7517 63 -42.5107 64 -39.7517 65 -41.1313 66 -39.6242 67 -41.1312 68 -39.6243 69 -40.3058 70 -41.1619 71 -40.3057 72 -41.1620 73 -43.2687 74 -44.0968 75 -43.2687 76 -44.0968 77 -43.9216 78 -43.6953 79 -43.9216 80 -43.6953 81 -43.4710 82 -44.9707 83 -43.4710 84 -44.9707 85 -43.6454 86 -43.9144 87 -43.6454 88 -43.9144 89 -45.5906 90 -43.2555 91 -45.5906 92 -43.2555 93 -45.4807 94 -43.0909 95 -45.4807 96 -43.0909 E-fermi : -1.8544 XC(G=0): -4.3301 alpha+bet : -3.1374 Fermi energy: -1.8543929167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3184 2.00000 2 -28.3022 2.00000 3 -26.4353 2.00000 4 -26.4286 2.00000 5 -25.6411 2.00000 6 -25.6084 2.00000 7 -25.3324 2.00000 8 -25.3321 2.00000 9 -25.2407 2.00000 10 -25.0599 2.00000 11 -24.9461 2.00000 12 -24.9366 2.00000 13 -24.5230 2.00000 14 -24.5205 2.00000 15 -24.4676 2.00000 16 -24.4481 2.00000 17 -24.1908 2.00000 18 -24.1693 2.00000 19 -24.1304 2.00000 20 -24.1051 2.00000 21 -23.9792 2.00000 22 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-10.0964 2.00000 73 -10.0144 2.00000 74 -9.9848 2.00000 75 -9.9545 2.00000 76 -9.9300 2.00000 77 -9.8944 2.00000 78 -9.7478 2.00000 79 -9.6127 2.00000 80 -9.6107 2.00000 81 -9.5883 2.00000 82 -9.4641 2.00000 83 -9.4622 2.00000 84 -9.3807 2.00000 85 -9.1492 2.00000 86 -8.7048 2.00000 87 -8.6478 2.00000 88 -8.5433 2.00000 89 -8.5415 2.00000 90 -8.3934 2.00000 91 -8.3703 2.00000 92 -8.3141 2.00000 93 -8.2570 2.00000 94 -8.2046 2.00000 95 -8.1636 2.00000 96 -8.1585 2.00000 97 -8.0575 2.00000 98 -8.0337 2.00000 99 -7.9451 2.00000 100 -7.8487 2.00000 101 -7.8125 2.00000 102 -7.7509 2.00000 103 -7.7291 2.00000 104 -7.7008 2.00000 105 -7.6756 2.00000 106 -7.6738 2.00000 107 -7.6241 2.00000 108 -7.5786 2.00000 109 -7.5719 2.00000 110 -7.5600 2.00000 111 -7.5204 2.00000 112 -7.5081 2.00000 113 -7.4604 2.00000 114 -7.2714 2.00000 115 -7.1059 2.00000 116 -6.9645 2.00000 117 -6.8230 2.00000 118 -6.8045 2.00000 119 -6.7190 2.00000 120 -6.6962 2.00000 121 -6.6585 2.00000 122 -6.6374 2.00000 123 -6.5100 2.00000 124 -6.4138 2.00000 125 -6.2905 2.00000 126 -6.1367 2.00000 127 -6.0350 2.00000 128 -6.0330 2.00000 129 -5.9508 2.00000 130 -5.9415 2.00000 131 -5.9056 2.00000 132 -5.8292 2.00000 133 -5.5612 2.00000 134 -5.5020 2.00000 135 -5.2820 2.00000 136 -5.2585 2.00000 137 -4.9908 2.00000 138 -4.9335 2.00000 139 -4.8753 2.00000 140 -4.7182 2.00000 141 -4.5706 2.00000 142 -4.4341 2.00000 143 -4.4227 2.00000 144 -4.3409 2.00000 145 -4.2323 2.00000 146 -4.1939 2.00000 147 -3.9523 2.00000 148 -3.9098 2.00000 149 -3.7983 2.00000 150 -3.7876 2.00000 151 -3.7061 2.00000 152 -3.6959 2.00000 153 -3.4662 2.00000 154 -3.4099 2.00000 155 -2.5039 2.00000 156 -2.4161 2.00000 157 -2.2071 2.00000 158 -2.1263 2.00000 159 -1.9276 1.96162 160 -1.8960 1.76124 161 -1.8584 1.09019 162 -0.7843 0.00000 163 -0.0413 0.00000 164 0.0412 0.00000 165 0.7008 0.00000 166 0.9627 0.00000 167 1.3376 0.00000 168 1.5781 0.00000 169 1.6610 0.00000 170 1.7371 0.00000 171 2.0366 0.00000 172 2.1074 0.00000 173 2.3946 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----------------------------------------------------------------------------------------------- 0.963E+01 0.541E+02 0.875E+02 -.597E-12 0.679E-12 0.644E-11 -.966E+01 -.541E+02 -.876E+02 -.173E-01 -.698E-02 0.230E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08824 -0.09753 15.10587 -0.055208 -0.003403 0.006992 3.51699 4.85277 15.10587 -0.055208 -0.003403 0.006992 6.85917 9.09852 21.21570 -0.060257 0.004645 -0.064003 3.25393 4.14822 21.21570 -0.060257 0.004645 -0.064003 3.13568 8.11264 18.85631 0.102342 -0.139783 0.075942 3.86960 1.67563 12.57316 0.003060 0.044561 -0.132572 6.74092 3.16234 18.85631 0.102342 -0.139783 0.075942 0.26437 6.62593 12.57316 0.003060 0.044561 -0.132572 0.77384 2.34285 18.69354 -0.099380 0.056177 0.003354 6.43607 7.66142 12.38253 -0.017456 0.032277 0.059122 4.37908 7.29315 18.69354 -0.099380 0.056177 0.003354 2.83084 2.71112 12.38253 -0.017456 0.032277 0.059122 3.18441 8.72959 20.27939 -0.024873 -0.002459 -0.051927 3.86732 0.64201 11.56796 0.008506 -0.049221 0.015582 6.78965 3.77930 20.27939 -0.024873 -0.002459 -0.051927 0.26209 5.59230 11.56796 0.008506 -0.049221 0.015582 3.06802 9.18570 17.89185 -0.020125 0.023921 -0.052434 3.62364 1.02622 13.97644 -0.024454 -0.034730 0.068817 6.67325 4.23540 17.89185 -0.020125 0.023921 -0.052434 0.01841 5.97652 13.97644 -0.024454 -0.034730 0.068817 1.96538 7.18840 18.83441 0.038486 0.050769 0.005231 5.21951 2.35333 12.69609 0.019768 0.023258 0.014947 5.57061 2.23810 18.83441 0.038486 0.050769 0.005231 1.61428 7.30363 12.69609 0.019768 0.023258 0.014947 1.36674 0.78171 16.34513 0.018608 -0.051448 -0.030627 5.39216 8.95203 14.33295 0.062925 -0.072811 -0.142557 4.97197 5.73200 16.34513 0.018608 -0.051448 -0.030627 1.78692 4.00173 14.33295 0.062925 -0.072811 -0.142557 2.20964 4.91458 16.92365 0.009030 0.138630 0.010972 4.84494 4.81467 13.64740 0.008202 -0.023012 0.013814 5.81487 -0.03571 16.92365 0.009030 0.138630 0.010972 1.23970 9.76496 13.64740 0.008202 -0.023012 0.013814 0.53361 7.84784 15.77670 0.059311 -0.000980 -0.001631 6.62869 1.93804 14.74617 -0.026327 0.030710 -0.041058 4.13885 2.89755 15.77670 0.059311 -0.000980 -0.001631 3.02345 6.88834 14.74617 -0.026327 0.030710 -0.041058 1.12084 0.59631 20.56735 0.005354 0.060731 -0.019594 1.25957 7.93608 21.91365 0.052310 -0.047417 -0.039519 4.72608 5.54660 20.56735 0.005354 0.060731 -0.019594 4.86480 2.98579 21.91365 0.052310 -0.047417 -0.039519 1.60363 5.36427 20.78183 0.064636 -0.027219 -0.020852 1.96555 2.70451 22.11232 0.076995 0.068436 0.008050 5.20886 0.41397 20.78183 0.064636 -0.027219 -0.020852 5.57079 7.65481 22.11232 0.076995 0.068436 0.008050 3.34836 5.15524 23.11653 -0.000471 -0.019519 0.018418 3.19939 3.14877 19.48653 0.034064 -0.004999 0.005078 6.95360 0.20494 23.11653 -0.000471 -0.019519 0.018418 6.80463 8.09907 19.48653 0.034064 -0.004999 0.005078 1.09011 1.39924 17.04563 -0.024792 0.054087 0.067885 5.72003 8.44076 13.49262 -0.029004 0.021193 0.115242 4.69535 6.34953 17.04563 -0.024792 0.054087 0.067885 2.11479 3.49047 13.49262 -0.029004 0.021193 0.115242 2.00896 0.17632 16.76907 -0.016532 0.020306 0.001036 4.72085 9.64677 14.04710 -0.038505 0.004460 0.034337 5.61419 5.12662 16.76907 -0.016532 0.020306 0.001036 1.11562 4.69647 14.04710 -0.038505 0.004460 0.034337 1.43799 4.49277 16.49993 -0.079137 -0.065454 -0.043502 5.72975 5.26987 13.75056 -0.004643 -0.022382 -0.022192 5.04323 9.44306 16.49993 -0.079137 -0.065454 -0.043502 2.12452 0.31958 13.75056 -0.004643 -0.022382 -0.022192 1.90811 5.82233 17.13288 -0.001771 -0.071141 -0.031665 4.98330 4.00535 13.08331 0.019987 0.012148 -0.005030 5.51335 0.87203 17.13288 -0.001771 -0.071141 -0.031665 1.37807 8.95564 13.08331 0.019987 0.012148 -0.005030 1.48778 7.76194 15.52513 -0.033195 -0.004150 0.047653 6.07603 2.04997 13.85465 0.007457 -0.012695 0.024026 5.09302 2.81164 15.52513 -0.033195 -0.004150 0.047653 2.47079 7.00027 13.85465 0.007457 -0.012695 0.024026 0.14147 7.13436 15.16376 0.042675 0.013568 -0.020769 0.23337 2.46654 14.59212 -0.014854 -0.010233 0.014825 3.74671 2.18407 15.16376 0.042675 0.013568 -0.020769 3.83860 7.41683 14.59212 -0.014854 -0.010233 0.014825 0.93970 1.21100 19.76911 -0.010119 -0.057360 0.047034 1.15251 6.97693 21.69027 -0.007386 0.067177 0.073132 4.54493 6.16130 19.76911 -0.010119 -0.057360 0.047034 4.75775 2.02663 21.69027 -0.007386 0.067177 0.073132 1.93592 0.07792 20.32152 0.018577 -0.029900 0.022813 2.06626 8.18753 21.36434 -0.047032 -0.024846 0.036675 5.54116 5.02822 20.32152 0.018577 -0.029900 0.022813 5.67150 3.23723 21.36434 -0.047032 -0.024846 0.036675 0.81717 4.76766 20.54922 0.013677 0.036047 0.016015 1.13971 2.98935 22.53609 -0.064904 0.004739 0.021907 4.42241 -0.18264 20.54922 0.013677 0.036047 0.016015 4.74494 7.93964 22.53609 -0.064904 0.004739 0.021907 1.74532 5.94948 19.97808 0.071980 0.047472 -0.043591 1.69594 1.91830 21.55552 -0.017545 -0.067466 -0.059627 5.35055 0.99919 19.97808 0.071980 0.047472 -0.043591 5.30117 6.86859 21.55552 -0.017545 -0.067466 -0.059627 2.54366 5.32753 23.63888 0.038918 0.029734 -0.013073 2.42252 3.07631 18.88708 -0.051242 0.027984 -0.007039 6.14890 0.37724 23.63888 0.038918 0.029734 -0.013073 6.02775 8.02661 18.88708 -0.051242 0.027984 -0.007039 0.36998 -0.25035 23.70968 -0.019131 -0.034410 0.006512 0.41159 7.83233 18.99050 0.011476 0.004009 0.007849 3.97521 4.69994 23.70968 -0.019131 -0.034410 0.006512 4.01682 2.88204 18.99050 0.011476 0.004009 0.007849 ----------------------------------------------------------------------------------- total drift: -0.041218 -0.025287 -0.034922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4867409502 eV energy without entropy= -504.4689841999 energy(sigma->0) = -504.47786258 d Force = 0.2580046E-02[ 0.139E-03, 0.502E-02] d Energy = 0.2628556E-02-0.485E-04 d Force =-0.1214340E+02[-0.121E+02,-0.122E+02] d Ewald =-0.1214337E+02-0.274E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1004287E-02 (-0.1967423E+00) number of electron 319.9999997 magnetization augmentation part 24.2775886 magnetization free energy = -0.499298507613E+03 energy without entropy= -0.499281066891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3422413E-02 (-0.3765595E-02) number of electron 319.9999997 magnetization augmentation part 24.2718004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 1.0772 free energy = -0.499301930025E+03 energy without entropy= -0.499283326779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1037655E-02 (-0.1221485E-03) number of electron 319.9999997 magnetization augmentation part 24.2957906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 1.1786 0.3288 free energy = -0.499302967681E+03 energy without entropy= -0.499290663892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1082805E-02 (-0.1047945E-03) number of electron 319.9999997 magnetization augmentation part 24.2679956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 1.9876 0.9848 0.1947 free energy = -0.499301884876E+03 energy without entropy= -0.499282416649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2568431E-03 (-0.4314411E-04) number of electron 319.9999997 magnetization augmentation part 24.2781607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 2.1322 0.9057 0.7881 0.1932 free energy = -0.499301628033E+03 energy without entropy= -0.499284214038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5676331E-04 (-0.1024423E-03) number of electron 319.9999997 magnetization augmentation part 24.2768724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 2.3613 1.0715 1.0715 0.1971 0.1810 free energy = -0.499301684796E+03 energy without entropy= -0.499284042830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5643772E-04 (-0.5378255E-04) number of electron 319.9999997 magnetization augmentation part 24.2764712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 2.4463 1.1656 1.1656 0.7644 0.1937 0.1783 free energy = -0.499301628358E+03 energy without entropy= -0.499283865548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1884400E-06 (-0.1061992E-05) number of electron 319.9999997 magnetization augmentation part 24.2764712 magnetization free energy = -0.499301628170E+03 energy without entropy= -0.499283987087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5298 2 -41.5298 3 -44.5784 4 -44.5784 5 -99.8894 6 -96.0325 7 -99.8894 8 -96.0327 9 -79.6464 10 -75.7278 11 -79.6464 12 -75.7279 13 -79.8783 14 -75.3375 15 -79.8783 16 -75.3375 17 -79.2206 18 -76.1811 19 -79.2206 20 -76.1813 21 -79.5997 22 -75.9845 23 -79.5997 24 -75.9845 25 -78.4029 26 -77.0517 27 -78.4029 28 -77.0516 29 -78.7396 30 -76.5280 31 -78.7396 32 -76.5280 33 -77.4706 34 -77.4135 35 -77.4705 36 -77.4136 37 -80.5637 38 -80.5355 39 -80.5637 40 -80.5355 41 -80.5325 42 -80.8737 43 -80.5325 44 -80.8737 45 -81.7674 46 -79.8493 47 -81.7674 48 -79.8493 49 -42.3450 50 -39.5889 51 -42.3450 52 -39.5888 53 -42.1320 54 -40.1411 55 -42.1320 56 -40.1411 57 -42.4604 58 -39.7761 59 -42.4604 60 -39.7761 61 -42.5198 62 -39.7581 63 -42.5198 64 -39.7581 65 -41.1365 66 -39.6310 67 -41.1365 68 -39.6311 69 -40.2997 70 -41.1677 71 -40.2997 72 -41.1677 73 -43.2963 74 -44.1015 75 -43.2963 76 -44.1015 77 -43.9139 78 -43.6980 79 -43.9139 80 -43.6980 81 -43.4961 82 -44.9654 83 -43.4961 84 -44.9654 85 -43.6395 86 -43.9017 87 -43.6395 88 -43.9017 89 -45.5912 90 -43.2561 91 -45.5912 92 -43.2561 93 -45.4780 94 -43.0995 95 -45.4780 96 -43.0995 E-fermi : -1.8546 XC(G=0): -4.3244 alpha+bet : -3.1374 Fermi energy: -1.8545554844 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3247 2.00000 2 -28.3085 2.00000 3 -26.4341 2.00000 4 -26.4273 2.00000 5 -25.6381 2.00000 6 -25.6039 2.00000 7 -25.3378 2.00000 8 -25.3370 2.00000 9 -25.2501 2.00000 10 -25.0668 2.00000 11 -24.9517 2.00000 12 -24.9416 2.00000 13 -24.5225 2.00000 14 -24.5211 2.00000 15 -24.4625 2.00000 16 -24.4429 2.00000 17 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1.5776 0.00000 169 1.6623 0.00000 170 1.7405 0.00000 171 2.0456 0.00000 172 2.1096 0.00000 173 2.3999 0.00000 174 2.4399 0.00000 175 2.6097 0.00000 176 2.6833 0.00000 177 2.7437 0.00000 178 2.7967 0.00000 179 2.9482 0.00000 180 3.0608 0.00000 181 3.0745 0.00000 182 3.1012 0.00000 183 3.1399 0.00000 184 3.3222 0.00000 185 3.3228 0.00000 186 3.4202 0.00000 187 3.5520 0.00000 188 3.6130 0.00000 189 3.6656 0.00000 190 3.7743 0.00000 191 3.7769 0.00000 192 3.9501 0.00000 193 4.0016 0.00000 194 4.1724 0.00000 195 4.2123 0.00000 196 4.2168 0.00000 197 4.2308 0.00000 198 4.3638 0.00000 199 4.4377 0.00000 200 4.4950 0.00000 201 4.5856 0.00000 202 4.7415 0.00000 203 4.8846 0.00000 204 4.9018 0.00000 205 4.9825 0.00000 206 5.0338 0.00000 207 5.0908 0.00000 208 5.1757 0.00000 209 5.2652 0.00000 210 5.3500 0.00000 211 5.3571 0.00000 212 5.3816 0.00000 213 5.4704 0.00000 214 5.5236 0.00000 215 5.5426 0.00000 216 5.6333 0.00000 217 5.6518 0.00000 218 5.6852 0.00000 219 5.7285 0.00000 220 5.8077 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0.380E+01 0.131E-03 0.206E-03 0.438E-03 ----------------------------------------------------------------------------------------------- 0.101E+02 0.534E+02 0.877E+02 -.306E-12 -.565E-12 -.211E-11 -.101E+02 -.535E+02 -.879E+02 -.774E-03 0.359E-02 0.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08877 -0.09834 15.10529 -0.058024 0.001675 0.013836 3.51646 4.85196 15.10529 -0.058024 0.001675 0.013836 6.85925 9.09794 21.21544 -0.045835 0.004457 -0.050307 3.25401 4.14765 21.21544 -0.045835 0.004457 -0.050307 3.13564 8.11210 18.85834 0.047825 0.010559 -0.004955 3.86988 1.67499 12.57302 -0.013605 0.047457 -0.129988 6.74088 3.16181 18.85834 0.047825 0.010559 -0.004955 0.26464 6.62528 12.57302 -0.013605 0.047457 -0.129988 0.77185 2.34485 18.69566 -0.009112 -0.007037 -0.009381 6.43581 7.66119 12.38360 0.007175 -0.003534 0.048849 4.37708 7.29515 18.69566 -0.009112 -0.007037 -0.009381 2.83057 2.71089 12.38360 0.007175 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-0.03544 16.92538 -0.012853 0.072067 -0.040020 1.23865 9.76488 13.64691 0.021267 -0.022782 0.012351 0.53314 7.84755 15.77763 0.057393 -0.010282 -0.008512 6.62765 1.93884 14.74612 -0.022553 0.012166 -0.019118 4.13838 2.89725 15.77763 0.057393 -0.010282 -0.008512 3.02241 6.88913 14.74612 -0.022553 0.012166 -0.019118 1.12063 0.59673 20.56745 0.024627 0.017526 0.028419 1.26061 7.93314 21.91145 0.052909 -0.005617 -0.034536 4.72587 5.54703 20.56745 0.024627 0.017526 0.028419 4.86584 2.98284 21.91145 0.052909 -0.005617 -0.034536 1.60708 5.36506 20.78246 0.107371 0.014871 -0.012450 1.96588 2.70550 22.11107 0.043118 0.036974 0.000763 5.21232 0.41477 20.78246 0.107371 0.014871 -0.012450 5.57112 7.65580 22.11107 0.043118 0.036974 0.000763 3.35296 5.15342 23.11677 0.007426 -0.027929 0.023158 3.19881 3.15201 19.48615 0.007788 -0.006325 0.006752 6.95820 0.20312 23.11677 0.007426 -0.027929 0.023158 6.80404 8.10231 19.48615 0.007788 -0.006325 0.006752 1.08909 1.40095 17.04620 -0.012493 0.024887 0.036495 5.71823 8.43899 13.49317 -0.012639 0.007282 0.074414 4.69433 6.35124 17.04620 -0.012493 0.024887 0.036495 2.11300 3.48869 13.49317 -0.012639 0.007282 0.074414 2.00671 0.17661 16.76920 0.000391 0.006476 0.015507 4.72025 9.64586 14.04939 -0.031277 -0.000072 0.022097 5.61195 5.12691 16.76920 0.000391 0.006476 0.015507 1.11501 4.69556 14.04939 -0.031277 -0.000072 0.022097 1.43518 4.49130 16.49726 -0.030719 -0.036314 -0.011791 5.72915 5.26794 13.74909 0.004318 -0.002936 -0.010723 5.04041 9.44160 16.49726 -0.030719 -0.036314 -0.011791 2.12392 0.31764 13.74909 0.004318 -0.002936 -0.010723 1.90372 5.82322 17.12708 -0.021308 -0.029226 -0.019792 4.98406 4.00427 13.08514 0.007530 -0.002800 -0.018895 5.50895 0.87293 17.12708 -0.021308 -0.029226 -0.019792 1.37882 8.95456 13.08514 0.007530 -0.002800 -0.018895 1.48765 7.76316 15.52733 -0.024476 -0.000131 0.050001 6.07510 2.05013 13.85511 0.008988 -0.006992 0.012719 5.09288 2.81287 15.52733 -0.024476 -0.000131 0.050001 2.46987 7.00043 13.85511 0.008988 -0.006992 0.012719 0.14441 7.13312 15.16277 0.031371 0.018230 -0.016331 0.23299 2.46641 14.59320 -0.014617 -0.007421 0.008515 3.74964 2.18283 15.16277 0.031371 0.018230 -0.016331 3.83822 7.41671 14.59320 -0.014617 -0.007421 0.008515 0.93843 1.20868 19.77005 -0.006067 -0.033072 0.007983 1.15484 6.97565 21.68353 -0.013578 0.031611 0.073069 4.54366 6.15897 19.77005 -0.006067 -0.033072 0.007983 4.76008 2.02536 21.68353 -0.013578 0.031611 0.073069 1.93645 0.07703 20.32417 0.007107 -0.015412 0.012721 2.06740 8.18748 21.36394 -0.043993 -0.021744 0.035483 5.54169 5.02733 20.32417 0.007107 -0.015412 0.012721 5.67264 3.23719 21.36394 -0.043993 -0.021744 0.035483 0.82052 4.77141 20.55089 -0.025911 0.007187 -0.008116 1.13986 2.99066 22.53525 -0.047007 -0.001906 0.012292 4.42576 -0.17889 20.55089 -0.025911 0.007187 -0.008116 4.74510 7.94095 22.53525 -0.047007 -0.001906 0.012292 1.75185 5.95076 19.97874 0.056343 0.038527 -0.042175 1.69524 1.91923 21.55285 -0.008356 -0.039220 -0.034361 5.35709 1.00046 19.97874 0.056343 0.038527 -0.042175 5.30048 6.86953 21.55285 -0.008356 -0.039220 -0.034361 2.54819 5.33181 23.63689 0.038719 0.029322 -0.011347 2.42020 3.08048 18.88847 -0.035276 0.024431 -0.007524 6.15343 0.38152 23.63689 0.038719 0.029322 -0.011347 6.02543 8.03077 18.88847 -0.035276 0.024431 -0.007524 0.36961 -0.25798 23.71116 -0.030466 -0.025106 -0.002129 0.40988 7.83359 18.99050 0.023952 -0.001165 -0.006498 3.97485 4.69232 23.71116 -0.030466 -0.025106 -0.002129 4.01511 2.88330 18.99050 0.023952 -0.001165 -0.006498 ----------------------------------------------------------------------------------- total drift: -0.022609 -0.067887 -0.023171 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4934247245 eV energy without entropy= -504.4757836412 energy(sigma->0) = -504.48460418 d Force = 0.6595341E-02[ 0.465E-02, 0.854E-02] d Energy = 0.6683774E-02-0.884E-04 d Force =-0.1092376E+02[-0.109E+02,-0.110E+02] d Ewald =-0.1092376E+02 0.571E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006684 1 .order -0.006595 -0.008538 -0.004653 (g-gl).g = 0.285E-01 g.g = 0.291E-01 gl.gl = 0.256E-01 g(Force) = 0.291E-01 g(Stress)= 0.000E+00 ortho = 0.378E-03 gamma = 1.11249 trial = 0.28913 opt step = 0.56275 (harmonic = 0.63549) maximal distance =0.01272277 next E = -504.495701 (d E = -0.00896) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2468609E-02 (-0.1761747E+00) number of electron 319.9999994 magnetization augmentation part 24.2803786 magnetization free energy = -0.499299159750E+03 energy without entropy= -0.499281749113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3052456E-02 (-0.3374418E-02) number of electron 319.9999994 magnetization augmentation part 24.2758189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 1.0909 free energy = -0.499302212206E+03 energy without entropy= -0.499283883847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6125607E-03 (-0.9454850E-04) number of electron 319.9999994 magnetization augmentation part 24.2953022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7797 1.1816 0.3778 free energy = -0.499302824766E+03 energy without entropy= -0.499289483347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5200942E-03 (-0.8991112E-04) number of electron 319.9999994 magnetization augmentation part 24.2697393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0525 1.9799 0.9868 0.1909 free energy = -0.499302304672E+03 energy without entropy= -0.499282687134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3558749E-03 (-0.3284406E-04) number of electron 319.9999994 magnetization augmentation part 24.2809596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 2.3061 1.0408 1.0408 0.1897 free energy = -0.499301948797E+03 energy without entropy= -0.499284561441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2364988E-04 (-0.2665101E-04) number of electron 319.9999994 magnetization augmentation part 24.2793962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9898 2.3723 1.0727 1.0727 0.1887 0.2426 free energy = -0.499301972447E+03 energy without entropy= -0.499284287254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1312074E-04 (-0.2758769E-04) number of electron 319.9999994 magnetization augmentation part 24.2795688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 2.4289 1.1362 1.1362 0.7120 0.1898 0.1788 free energy = -0.499301959326E+03 energy without entropy= -0.499284297448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3106928E-05 (-0.2345609E-05) number of electron 319.9999994 magnetization augmentation part 24.2795688 magnetization free energy = -0.499301956219E+03 energy without entropy= -0.499284394151E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5353 2 -41.5353 3 -44.5749 4 -44.5749 5 -99.8795 6 -96.0322 7 -99.8795 8 -96.0325 9 -79.6506 10 -75.7247 11 -79.6506 12 -75.7247 13 -79.8733 14 -75.3381 15 -79.8733 16 -75.3382 17 -79.1925 18 -76.1797 19 -79.1925 20 -76.1798 21 -79.5969 22 -75.9843 23 -79.5969 24 -75.9844 25 -78.4020 26 -77.0548 27 -78.4020 28 -77.0548 29 -78.7358 30 -76.5342 31 -78.7358 32 -76.5342 33 -77.4715 34 -77.4164 35 -77.4715 36 -77.4164 37 -80.5690 38 -80.5343 39 -80.5690 40 -80.5343 41 -80.5387 42 -80.8723 43 -80.5387 44 -80.8723 45 -81.7671 46 -79.8528 47 -81.7671 48 -79.8528 49 -42.3357 50 -39.6053 51 -42.3357 52 -39.6052 53 -42.1321 54 -40.1391 55 -42.1321 56 -40.1391 57 -42.4408 58 -39.7869 59 -42.4408 60 -39.7869 61 -42.5276 62 -39.7637 63 -42.5276 64 -39.7637 65 -41.1405 66 -39.6371 67 -41.1405 68 -39.6371 69 -40.2929 70 -41.1722 71 -40.2929 72 -41.1722 73 -43.3231 74 -44.1059 75 -43.3231 76 -44.1059 77 -43.9071 78 -43.7009 79 -43.9071 80 -43.7009 81 -43.5202 82 -44.9604 83 -43.5202 84 -44.9604 85 -43.6340 86 -43.8897 87 -43.6340 88 -43.8897 89 -45.5911 90 -43.2570 91 -45.5911 92 -43.2570 93 -45.4741 94 -43.1082 95 -45.4741 96 -43.1081 E-fermi : -1.8545 XC(G=0): -4.3225 alpha+bet : -3.1374 Fermi energy: -1.8545439321 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3311 2.00000 2 -28.3148 2.00000 3 -26.4320 2.00000 4 -26.4252 2.00000 5 -25.6355 2.00000 6 -25.5999 2.00000 7 -25.3435 2.00000 8 -25.3415 2.00000 9 -25.2590 2.00000 10 -25.0734 2.00000 11 -24.9572 2.00000 12 -24.9464 2.00000 13 -24.5227 2.00000 14 -24.5221 2.00000 15 -24.4575 2.00000 16 -24.4377 2.00000 17 -24.1674 2.00000 18 -24.1565 2.00000 19 -24.1417 2.00000 20 -24.1360 2.00000 21 -23.9757 2.00000 22 -23.8823 2.00000 23 -23.4681 2.00000 24 -23.4537 2.00000 25 -23.1594 2.00000 26 -23.1445 2.00000 27 -22.1955 2.00000 28 -22.1848 2.00000 29 -21.8521 2.00000 30 -21.8492 2.00000 31 -21.5929 2.00000 32 -21.5035 2.00000 33 -21.2369 2.00000 34 -21.1454 2.00000 35 -20.3471 2.00000 36 -20.3144 2.00000 37 -20.2964 2.00000 38 -20.2576 2.00000 39 -20.1644 2.00000 40 -20.0748 2.00000 41 -14.6334 2.00000 42 -14.2839 2.00000 43 -14.2656 2.00000 44 -14.2272 2.00000 45 -13.6511 2.00000 46 -13.4849 2.00000 47 -13.3234 2.00000 48 -13.2699 2.00000 49 -13.1736 2.00000 50 -12.8147 2.00000 51 -12.7859 2.00000 52 -12.6792 2.00000 53 -12.5461 2.00000 54 -12.5365 2.00000 55 -11.8575 2.00000 56 -11.7203 2.00000 57 -11.5940 2.00000 58 -11.4818 2.00000 59 -11.4042 2.00000 60 -11.3435 2.00000 61 -11.3036 2.00000 62 -11.2975 2.00000 63 -11.1843 2.00000 64 -11.0150 2.00000 65 -10.8536 2.00000 66 -10.8414 2.00000 67 -10.6182 2.00000 68 -10.6117 2.00000 69 -10.5043 2.00000 70 -10.3735 2.00000 71 -10.1965 2.00000 72 -10.0958 2.00000 73 -10.0230 2.00000 74 -9.9881 2.00000 75 -9.9495 2.00000 76 -9.9274 2.00000 77 -9.8970 2.00000 78 -9.7595 2.00000 79 -9.6200 2.00000 80 -9.6134 2.00000 81 -9.5881 2.00000 82 -9.4643 2.00000 83 -9.4638 2.00000 84 -9.3787 2.00000 85 -9.1534 2.00000 86 -8.7095 2.00000 87 -8.6546 2.00000 88 -8.5452 2.00000 89 -8.5396 2.00000 90 -8.3911 2.00000 91 -8.3632 2.00000 92 -8.3106 2.00000 93 -8.2539 2.00000 94 -8.2070 2.00000 95 -8.1602 2.00000 96 -8.1586 2.00000 97 -8.0492 2.00000 98 -8.0393 2.00000 99 -7.9397 2.00000 100 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-3.7857 2.00000 151 -3.7006 2.00000 152 -3.6923 2.00000 153 -3.4776 2.00000 154 -3.4217 2.00000 155 -2.5019 2.00000 156 -2.4134 2.00000 157 -2.2080 2.00000 158 -2.1267 2.00000 159 -1.9282 1.96265 160 -1.8965 1.76423 161 -1.8576 1.06923 162 -0.7813 0.00000 163 -0.0344 0.00000 164 0.0349 0.00000 165 0.6930 0.00000 166 0.9684 0.00000 167 1.3413 0.00000 168 1.5773 0.00000 169 1.6638 0.00000 170 1.7436 0.00000 171 2.0537 0.00000 172 2.1120 0.00000 173 2.4048 0.00000 174 2.4484 0.00000 175 2.6161 0.00000 176 2.6891 0.00000 177 2.7499 0.00000 178 2.8053 0.00000 179 2.9664 0.00000 180 3.0713 0.00000 181 3.0858 0.00000 182 3.1203 0.00000 183 3.1476 0.00000 184 3.3268 0.00000 185 3.3377 0.00000 186 3.4306 0.00000 187 3.5552 0.00000 188 3.6166 0.00000 189 3.6667 0.00000 190 3.7822 0.00000 191 3.7829 0.00000 192 3.9619 0.00000 193 3.9987 0.00000 194 4.1762 0.00000 195 4.2174 0.00000 196 4.2235 0.00000 197 4.2307 0.00000 198 4.3706 0.00000 199 4.4437 0.00000 200 4.5041 0.00000 201 4.5925 0.00000 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0.414E-03 -.554E+02 0.351E+02 -.235E+03 0.607E+02 -.391E+02 0.240E+03 -.544E+01 0.397E+01 -.489E+01 0.185E-04 0.149E-03 -.178E-03 -.331E+02 0.165E+02 -.134E+02 0.395E+02 -.186E+02 0.950E+01 -.635E+01 0.210E+01 0.381E+01 0.117E-03 0.240E-03 0.409E-03 -.554E+02 0.351E+02 -.235E+03 0.607E+02 -.391E+02 0.240E+03 -.544E+01 0.397E+01 -.489E+01 0.184E-04 0.148E-03 -.178E-03 -.331E+02 0.165E+02 -.134E+02 0.395E+02 -.186E+02 0.950E+01 -.635E+01 0.210E+01 0.381E+01 0.117E-03 0.230E-03 0.388E-03 ----------------------------------------------------------------------------------------------- 0.105E+02 0.527E+02 0.880E+02 0.668E-12 0.426E-13 -.500E-11 -.105E+02 -.528E+02 -.882E+02 -.229E-02 0.489E-02 0.132E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08927 -0.09910 15.10474 -0.058914 0.005791 0.021064 3.51596 4.85119 15.10474 -0.058914 0.005791 0.021064 6.85933 9.09740 21.21520 -0.032987 0.004231 -0.037712 3.25409 4.14711 21.21520 -0.032987 0.004231 -0.037712 3.13561 8.11159 18.86026 -0.005958 0.151400 -0.080956 3.87014 1.67437 12.57289 -0.029401 0.050999 -0.123845 6.74084 3.16130 18.86026 -0.005958 0.151400 -0.080956 0.26490 6.62467 12.57289 -0.029401 0.050999 -0.123845 0.76996 2.34675 18.69767 0.083210 -0.065115 -0.018666 6.43555 7.66097 12.38462 0.030148 -0.035137 0.037056 4.37519 7.29704 18.69767 0.083210 -0.065115 -0.018666 2.83032 2.71068 12.38462 0.030148 -0.035137 0.037056 3.18617 8.73663 20.27749 -0.039246 0.005598 0.036073 3.86728 0.63782 11.57005 0.005507 -0.010651 0.029833 6.79140 3.78634 20.27749 -0.039246 0.005598 0.036073 0.26204 5.58812 11.57005 0.005507 -0.010651 0.029833 3.06395 9.18180 17.88961 -0.016231 -0.045096 0.016868 3.62603 1.02492 13.97771 -0.020996 -0.030033 0.068605 6.66919 4.23151 17.88961 -0.016231 -0.045096 0.016868 0.02080 5.97522 13.97771 -0.020996 -0.030033 0.068605 1.96605 7.18983 18.84241 -0.048927 -0.032457 0.021279 5.21942 2.35338 12.69463 0.018213 0.018098 0.012002 5.57129 2.23953 18.84241 -0.048927 -0.032457 0.021279 1.61418 7.30367 12.69463 0.018213 0.018098 0.012002 1.36402 0.78282 16.34556 -0.042670 0.024120 0.004965 5.39401 8.94959 14.33099 -0.000741 -0.004935 -0.025818 4.96925 5.73312 16.34556 -0.042670 0.024120 0.004965 1.78878 3.99929 14.33099 -0.000741 -0.004935 -0.025818 2.20098 4.91510 16.92701 -0.032390 0.006450 -0.086666 4.84288 4.81450 13.64644 0.024671 -0.026415 0.012405 5.80622 -0.03519 16.92701 -0.032390 0.006450 -0.086666 1.23765 9.76480 13.64644 0.024671 -0.026415 0.012405 0.53269 7.84727 15.77851 0.060707 -0.018863 -0.018413 6.62667 1.93959 14.74606 -0.019332 -0.003684 -0.003240 4.13793 2.89697 15.77851 0.060707 -0.018863 -0.018413 3.02143 6.88988 14.74606 -0.019332 -0.003684 -0.003240 1.12044 0.59713 20.56755 0.040945 -0.022649 0.074947 1.26159 7.93035 21.90936 0.053080 0.036687 -0.026100 4.72567 5.54743 20.56755 0.040945 -0.022649 0.074947 4.86683 2.98006 21.90936 0.053080 0.036687 -0.026100 1.61036 5.36582 20.78305 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-0.019500 0.034807 5.54218 5.02649 20.32668 -0.003643 -0.002163 0.003138 5.67372 3.23714 21.36356 -0.041388 -0.019500 0.034807 0.82370 4.77495 20.55248 -0.064491 -0.021346 -0.031010 1.14001 2.99190 22.53445 -0.030138 -0.008849 0.003468 4.42893 -0.17534 20.55248 -0.064491 -0.021346 -0.031010 4.74524 7.94220 22.53445 -0.030138 -0.008849 0.003468 1.75804 5.95197 19.97936 0.041078 0.029522 -0.040685 1.69458 1.92012 21.55033 0.000248 -0.013309 -0.010456 5.36327 1.00168 19.97936 0.041078 0.029522 -0.040685 5.29982 6.87041 21.55033 0.000248 -0.013309 -0.010456 2.55248 5.33587 23.63500 0.040314 0.027927 -0.010514 2.41800 3.08441 18.88979 -0.019766 0.020590 -0.007796 6.15772 0.38557 23.63500 0.040314 0.027927 -0.010514 6.02324 8.03471 18.88979 -0.019766 0.020590 -0.007796 0.36927 -0.26520 23.71257 -0.042682 -0.015305 -0.011393 0.40826 7.83478 18.99051 0.035497 -0.006553 -0.019907 3.97450 4.68510 23.71257 -0.042682 -0.015305 -0.011393 4.01349 2.88449 18.99051 0.035497 -0.006553 -0.019907 ----------------------------------------------------------------------------------- total drift: 0.000227 -0.061473 -0.021013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4961895459 eV energy without entropy= -504.4786274772 energy(sigma->0) = -504.48740851 d Force = 0.2688842E-02[ 0.974E-03, 0.440E-02] d Energy = 0.2764821E-02-0.760E-04 d Force =-0.1028889E+02[-0.103E+02,-0.103E+02] d Ewald =-0.1028890E+02 0.169E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9852899E-03 (-0.1176223E+00) number of electron 319.9999990 magnetization augmentation part 24.2858264 magnetization free energy = -0.499302944616E+03 energy without entropy= -0.499286757941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3531270E-02 (-0.2626104E-02) number of electron 319.9999990 magnetization augmentation part 24.2612738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 0.6973 free energy = -0.499306475886E+03 energy without entropy= -0.499285736773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2662718E-02 (-0.3930756E-03) number of electron 319.9999990 magnetization augmentation part 24.3111521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 1.2207 0.2098 free energy = -0.499309138604E+03 energy without entropy= -0.499301719796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4232553E-02 (-0.1440437E-03) number of electron 319.9999990 magnetization augmentation part 24.2841169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 2.0468 1.0215 0.2189 free energy = -0.499304906052E+03 energy without entropy= -0.499288419968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7256342E-05 (-0.6943793E-04) number of electron 319.9999990 magnetization augmentation part 24.2777920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0037 2.0229 0.2204 0.7092 1.0624 free energy = -0.499304913308E+03 energy without entropy= -0.499286842109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3407253E-04 (-0.1263600E-04) number of electron 319.9999990 magnetization augmentation part 24.2804805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 2.0493 1.0351 0.6753 0.2201 0.4305 free energy = -0.499304879235E+03 energy without entropy= -0.499287415884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3361856E-07 (-0.1366022E-04) number of electron 319.9999990 magnetization augmentation part 24.2806309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9304 2.1811 1.0601 1.0601 0.8704 0.2202 0.1905 free energy = -0.499304879202E+03 energy without entropy= -0.499287466739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4029222E-05 (-0.5483815E-05) number of electron 319.9999990 magnetization augmentation part 24.2806309 magnetization free energy = -0.499304875173E+03 energy without entropy= -0.499287492998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5332 2 -41.5332 3 -44.5669 4 -44.5669 5 -99.8807 6 -96.0245 7 -99.8807 8 -96.0248 9 -79.6428 10 -75.7296 11 -79.6428 12 -75.7291 13 -79.8741 14 -75.3406 15 -79.8741 16 -75.3412 17 -79.2168 18 -76.1495 19 -79.2168 20 -76.1495 21 -79.5847 22 -75.9735 23 -79.5847 24 -75.9739 25 -78.3981 26 -77.0512 27 -78.3981 28 -77.0512 29 -78.7351 30 -76.5235 31 -78.7351 32 -76.5235 33 -77.4645 34 -77.4108 35 -77.4645 36 -77.4109 37 -80.5659 38 -80.5343 39 -80.5659 40 -80.5343 41 -80.5330 42 -80.8696 43 -80.5330 44 -80.8696 45 -81.7684 46 -79.8472 47 -81.7684 48 -79.8472 49 -42.3304 50 -39.6223 51 -42.3304 52 -39.6222 53 -42.1218 54 -40.1246 55 -42.1218 56 -40.1246 57 -42.4461 58 -39.7749 59 -42.4461 60 -39.7749 61 -42.5285 62 -39.7525 63 -42.5285 64 -39.7526 65 -41.1533 66 -39.6353 67 -41.1532 68 -39.6354 69 -40.2782 70 -41.1682 71 -40.2781 72 -41.1683 73 -43.3163 74 -44.1045 75 -43.3163 76 -44.1045 77 -43.9046 78 -43.7236 79 -43.9046 80 -43.7236 81 -43.4948 82 -44.9499 83 -43.4948 84 -44.9499 85 -43.6209 86 -43.8747 87 -43.6209 88 -43.8747 89 -45.5993 90 -43.2485 91 -45.5993 92 -43.2485 93 -45.4895 94 -43.0950 95 -45.4895 96 -43.0950 E-fermi : -1.8553 XC(G=0): -4.3263 alpha+bet : -3.1374 Fermi energy: -1.8553206469 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3309 2.00000 2 -28.3147 2.00000 3 -26.4398 2.00000 4 -26.4331 2.00000 5 -25.6290 2.00000 6 -25.5912 2.00000 7 -25.3472 2.00000 8 -25.3412 2.00000 9 -25.2494 2.00000 10 -25.0670 2.00000 11 -24.9521 2.00000 12 -24.9410 2.00000 13 -24.5180 2.00000 14 -24.5157 2.00000 15 -24.4461 2.00000 16 -24.4264 2.00000 17 -24.1744 2.00000 18 -24.1558 2.00000 19 -24.1478 2.00000 20 -24.1209 2.00000 21 -23.9792 2.00000 22 -23.8768 2.00000 23 -23.4698 2.00000 24 -23.4555 2.00000 25 -23.1523 2.00000 26 -23.1375 2.00000 27 -22.1953 2.00000 28 -22.1848 2.00000 29 -21.8485 2.00000 30 -21.8460 2.00000 31 -21.5926 2.00000 32 -21.5042 2.00000 33 -21.2263 2.00000 34 -21.1362 2.00000 35 -20.3550 2.00000 36 -20.3234 2.00000 37 -20.2921 2.00000 38 -20.2573 2.00000 39 -20.1300 2.00000 40 -20.0378 2.00000 41 -14.6327 2.00000 42 -14.2941 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2.00000 144 -4.3267 2.00000 145 -4.2208 2.00000 146 -4.1808 2.00000 147 -3.9481 2.00000 148 -3.9058 2.00000 149 -3.7888 2.00000 150 -3.7827 2.00000 151 -3.6902 2.00000 152 -3.6848 2.00000 153 -3.4690 2.00000 154 -3.4129 2.00000 155 -2.4932 2.00000 156 -2.4057 2.00000 157 -2.2066 2.00000 158 -2.1251 2.00000 159 -1.9293 1.96357 160 -1.8974 1.76553 161 -1.8576 1.05071 162 -0.7784 0.00000 163 -0.0351 0.00000 164 0.0298 0.00000 165 0.6920 0.00000 166 0.9676 0.00000 167 1.3414 0.00000 168 1.5796 0.00000 169 1.6671 0.00000 170 1.7441 0.00000 171 2.0529 0.00000 172 2.1160 0.00000 173 2.4060 0.00000 174 2.4483 0.00000 175 2.6185 0.00000 176 2.6922 0.00000 177 2.7519 0.00000 178 2.8081 0.00000 179 2.9626 0.00000 180 3.0722 0.00000 181 3.0890 0.00000 182 3.1139 0.00000 183 3.1507 0.00000 184 3.3282 0.00000 185 3.3454 0.00000 186 3.4386 0.00000 187 3.5572 0.00000 188 3.6154 0.00000 189 3.6714 0.00000 190 3.7802 0.00000 191 3.7892 0.00000 192 3.9629 0.00000 193 4.0027 0.00000 194 4.1737 0.00000 195 4.2153 0.00000 196 4.2216 0.00000 197 4.2286 0.00000 198 4.3753 0.00000 199 4.4536 0.00000 200 4.5122 0.00000 201 4.5909 0.00000 202 4.7383 0.00000 203 4.8871 0.00000 204 4.9173 0.00000 205 4.9923 0.00000 206 5.0320 0.00000 207 5.0885 0.00000 208 5.1656 0.00000 209 5.2651 0.00000 210 5.3573 0.00000 211 5.3602 0.00000 212 5.3882 0.00000 213 5.4833 0.00000 214 5.5276 0.00000 215 5.5536 0.00000 216 5.6418 0.00000 217 5.6573 0.00000 218 5.6894 0.00000 219 5.7361 0.00000 220 5.8073 0.00000 221 5.8106 0.00000 222 5.8504 0.00000 223 5.9299 0.00000 224 5.9898 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3248 2.00000 2 -28.3166 2.00000 3 -26.4379 2.00000 4 -26.4346 2.00000 5 -25.6199 2.00000 6 -25.6009 2.00000 7 -25.3505 2.00000 8 -25.3471 2.00000 9 -25.2058 2.00000 10 -25.1114 2.00000 11 -24.9622 2.00000 12 -24.9552 2.00000 13 -24.5638 2.00000 14 -24.5563 2.00000 15 -24.4405 2.00000 16 -24.4306 2.00000 17 -24.2163 2.00000 18 -24.2101 2.00000 19 -24.0505 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4.76335 2.02336 21.67434 -0.014213 -0.005060 0.070790 1.93720 0.07563 20.32831 0.003366 -0.003533 0.000579 2.06847 8.18709 21.36390 0.009711 -0.005685 -0.001363 5.54244 5.02592 20.32831 0.003366 -0.003533 0.000579 5.67371 3.23679 21.36390 0.009711 -0.005685 -0.001363 0.82462 4.77683 20.55297 -0.000657 0.021974 -0.015655 1.13960 2.99254 22.53401 0.006229 -0.020250 -0.014877 4.42986 -0.17346 20.55297 -0.000657 0.021974 -0.015655 4.74483 7.94283 22.53401 0.006229 -0.020250 -0.014877 1.76262 5.95322 19.97907 0.040217 0.033767 -0.041805 1.69417 1.92045 21.54856 0.009716 0.009507 0.008650 5.36785 1.00293 19.97907 0.040217 0.033767 -0.041805 5.29941 6.87075 21.54856 0.009716 0.009507 0.008650 2.55585 5.33888 23.63364 0.026656 0.030308 0.000755 2.41629 3.08724 18.89049 -0.008967 0.015511 -0.005950 6.16108 0.38859 23.63364 0.026656 0.030308 0.000755 6.02152 8.03753 18.89049 -0.008967 0.015511 -0.005950 0.36834 -0.27000 23.71326 -0.015204 -0.035976 0.017427 0.40783 7.83542 18.99019 0.017192 -0.002551 -0.010211 3.97358 4.68030 23.71326 -0.015204 -0.035976 0.017427 4.01306 2.88513 18.99019 0.017192 -0.002551 -0.010211 ----------------------------------------------------------------------------------- total drift: 0.011803 -0.073387 -0.019808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5007776616 eV energy without entropy= -504.4833954867 energy(sigma->0) = -504.49208657 d Force = 0.4547908E-02[ 0.228E-02, 0.681E-02] d Energy = 0.4588116E-02-0.402E-04 d Force =-0.3732240E+01[-0.373E+01,-0.374E+01] d Ewald =-0.3732256E+01 0.158E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004588 1 .order -0.004548 -0.006811 -0.002284 (g-gl).g = 0.146E-01 g.g = 0.180E-01 gl.gl = 0.291E-01 g(Force) = 0.180E-01 g(Stress)= 0.000E+00 ortho = 0.356E-02 gamma = 0.50134 trial = 0.34386 opt step = 0.50478 (harmonic = 0.51737) maximal distance =0.00672169 next E = -504.501316 (d E = -0.00513) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6142267E-03 (-0.2578594E-01) number of electron 319.9999989 magnetization augmentation part 24.2841601 magnetization free energy = -0.499304264975E+03 energy without entropy= -0.499287688275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9278830E-03 (-0.5824619E-03) number of electron 319.9999989 magnetization augmentation part 24.2695631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5792 0.5792 free energy = -0.499305192858E+03 energy without entropy= -0.499285596804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3614553E-03 (-0.9012214E-04) number of electron 319.9999989 magnetization augmentation part 24.2963526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 1.2173 0.1899 free energy = -0.499305554313E+03 energy without entropy= -0.499292612441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8773590E-03 (-0.2931990E-04) number of electron 319.9999989 magnetization augmentation part 24.2819698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 2.0465 1.0161 0.1929 free energy = -0.499304676954E+03 energy without entropy= -0.499287609806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3287965E-05 (-0.1576852E-04) number of electron 319.9999989 magnetization augmentation part 24.2811698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 2.0441 1.0252 0.1929 0.4422 free energy = -0.499304680242E+03 energy without entropy= -0.499287395200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1782046E-05 (-0.1357199E-04) number of electron 319.9999989 magnetization augmentation part 24.2811655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 2.0151 1.0214 0.8632 0.1905 0.1958 free energy = -0.499304682024E+03 energy without entropy= -0.499287402063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4507281E-05 (-0.4637336E-05) number of electron 319.9999989 magnetization augmentation part 24.2811655 magnetization free energy = -0.499304677517E+03 energy without entropy= -0.499287422160E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5313 2 -41.5313 3 -44.5623 4 -44.5623 5 -99.8806 6 -96.0212 7 -99.8806 8 -96.0209 9 -79.6384 10 -75.7310 11 -79.6384 12 -75.7313 13 -79.8741 14 -75.3422 15 -79.8741 16 -75.3419 17 -79.2280 18 -76.1346 19 -79.2280 20 -76.1345 21 -79.5783 22 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----------------------------------------------------------------------------------- total drift: 0.020502 -0.090322 -0.005649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5013654941 eV energy without entropy= -504.4841101368 energy(sigma->0) = -504.49273782 d Force = 0.5719627E-03[ 0.749E-04, 0.107E-02] d Energy = 0.5878325E-03-0.159E-04 d Force =-0.1743795E+01[-0.174E+01,-0.174E+01] d Ewald =-0.1743796E+01 0.134E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6938093E-03 (-0.1209984E+00) number of electron 319.9999986 magnetization augmentation part 24.2770677 magnetization free energy = -0.499305375834E+03 energy without entropy= -0.499288278185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2130776E-02 (-0.2416181E-02) number of electron 319.9999986 magnetization augmentation part 24.2785825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 1.1140 free energy = -0.499307506610E+03 energy without entropy= -0.499290422442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1782889E-03 (-0.4656155E-04) number of electron 319.9999986 magnetization augmentation part 24.2769675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 1.0166 1.9801 free energy = -0.499307328321E+03 energy without entropy= -0.499290046088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1436903E-03 (-0.8800446E-04) number of electron 319.9999986 magnetization augmentation part 24.2828553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 2.0718 1.0152 0.2351 free energy = -0.499307472012E+03 energy without entropy= -0.499291799402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1563526E-03 (-0.4863269E-04) number of electron 319.9999986 magnetization augmentation part 24.2763918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1024 2.2938 0.9583 0.9583 0.1991 free energy = -0.499307315659E+03 energy without entropy= -0.499289979739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2662135E-05 (-0.4178254E-05) number of electron 319.9999986 magnetization augmentation part 24.2763918 magnetization free energy = -0.499307318321E+03 energy without entropy= -0.499290348183E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5293 2 -41.5293 3 -44.5549 4 -44.5549 5 -99.8889 6 -96.0212 7 -99.8889 8 -96.0219 9 -79.6465 10 -75.7328 11 -79.6465 12 -75.7311 13 -79.8822 14 -75.3378 15 -79.8822 16 -75.3403 17 -79.2177 18 -76.1286 19 -79.2177 20 -76.1287 21 -79.5964 22 -75.9731 23 -79.5964 24 -75.9748 25 -78.3902 26 -77.0455 27 -78.3902 28 -77.0454 29 -78.7352 30 -76.5082 31 -78.7352 32 -76.5084 33 -77.4550 34 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-.547E+02 0.360E+02 -.235E+03 0.601E+02 -.401E+02 0.240E+03 -.540E+01 0.407E+01 -.494E+01 -.605E-03 0.483E-03 -.493E-03 -.329E+02 0.166E+02 -.133E+02 0.392E+02 -.187E+02 0.946E+01 -.631E+01 0.211E+01 0.378E+01 0.223E-03 -.220E-04 0.407E-02 ----------------------------------------------------------------------------------------------- 0.960E+01 0.532E+02 0.863E+02 -.831E-12 -.160E-12 0.267E-11 -.954E+01 -.533E+02 -.874E+02 0.388E-02 -.121E-02 0.106E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09320 -0.09991 15.10494 -0.021010 0.007234 0.003098 3.51203 4.85038 15.10494 -0.021010 0.007234 0.003098 6.85797 9.09685 21.21293 0.010082 0.001560 -0.003327 3.25273 4.14656 21.21293 0.010082 0.001560 -0.003327 3.13498 8.11451 18.86123 0.019423 -0.008207 -0.026258 3.87033 1.67515 12.56958 0.026364 -0.084624 0.095551 6.74021 3.16422 18.86123 0.019423 -0.008207 -0.026258 0.26509 6.62544 12.56958 0.026364 -0.084624 0.095551 0.77091 2.34674 18.69972 -0.015964 0.004687 -0.000048 6.43598 7.65934 12.38741 -0.015403 -0.000919 -0.024798 4.37614 7.29704 18.69972 -0.015964 0.004687 -0.000048 2.83075 2.70904 12.38741 -0.015403 -0.000919 -0.024798 3.18574 8.74270 20.27785 0.008290 0.022664 -0.001068 3.86747 0.63365 11.57231 0.002668 0.017017 0.008060 6.79098 3.79241 20.27785 0.008290 0.022664 -0.001068 0.26224 5.58395 11.57231 0.002668 0.017017 0.008060 3.05988 9.17894 17.88666 -0.008090 -0.008699 -0.003693 3.62688 1.02298 13.98098 0.004086 0.030846 -0.044179 6.66511 4.22865 17.88666 -0.008090 -0.008699 -0.003693 0.02164 5.97327 13.98098 0.004086 0.030846 -0.044179 1.96490 7.19020 18.84949 0.010858 0.014215 0.013273 5.21981 2.35422 12.69371 -0.008650 -0.001891 -0.018390 5.57013 2.23990 18.84949 0.010858 0.014215 0.013273 1.61458 7.30452 12.69371 -0.008650 -0.001891 -0.018390 1.36027 0.78424 16.34665 -0.016374 -0.010626 0.018923 5.39482 8.94802 14.32939 -0.040544 0.025767 0.058849 4.96550 5.73453 16.34665 -0.016374 -0.010626 0.018923 1.78959 3.99773 14.32939 -0.040544 0.025767 0.058849 2.19327 4.91581 16.92460 0.034129 0.050110 -0.050633 4.84253 4.81269 13.64646 0.025205 -0.017894 0.016082 5.79851 -0.03449 16.92460 0.034129 0.050110 -0.050633 1.23729 9.76299 13.64646 0.025205 -0.017894 0.016082 0.53393 7.84617 15.77953 -0.019692 0.002658 0.018887 6.62438 1.94031 14.74622 -0.004293 -0.020212 0.017863 4.13917 2.89587 15.77953 -0.019692 0.002658 0.018887 3.01914 6.89060 14.74622 -0.004293 -0.020212 0.017863 1.12226 0.59687 20.57172 0.003797 0.030995 0.010449 1.26448 7.92790 21.90582 -0.063890 0.006908 0.051492 4.72750 5.54717 20.57172 0.003797 0.030995 0.010449 4.86971 2.97761 21.90582 -0.063890 0.006908 0.051492 1.62179 5.36883 20.78314 -0.031195 -0.034323 -0.069048 1.96614 2.70795 22.10773 -0.028183 -0.014892 -0.016566 5.22703 0.41853 20.78314 -0.031195 -0.034323 -0.069048 5.57137 7.65825 22.10773 -0.028183 -0.014892 -0.016566 3.36463 5.14721 23.11817 0.002279 -0.016904 -0.030185 3.19662 3.15926 19.48506 0.022389 -0.019388 -0.034397 6.96986 0.19692 23.11817 0.002279 -0.016904 -0.030185 6.80185 8.10956 19.48506 0.022389 -0.019388 -0.034397 1.08654 1.40488 17.04795 -0.003952 -0.003477 0.004923 5.71425 8.43412 13.49574 0.011917 -0.015358 -0.019006 4.69177 6.35518 17.04795 -0.003952 -0.003477 0.004923 2.10902 3.48382 13.49574 0.011917 -0.015358 -0.019006 2.00149 0.17767 16.77060 -0.015101 0.022952 0.002815 4.71729 9.64352 14.05521 -0.024013 0.000363 -0.012685 5.60673 5.12796 16.77060 -0.015101 0.022952 0.002815 1.11206 4.69323 14.05521 -0.024013 0.000363 -0.012685 1.42889 4.48711 16.49171 -0.039538 -0.029775 -0.009541 5.72877 5.26447 13.74581 0.007608 0.019314 0.014143 5.03413 9.43740 16.49171 -0.039538 -0.029775 -0.009541 2.12354 0.31417 13.74581 0.007608 0.019314 0.014143 1.89072 5.82610 17.11261 -0.042737 -0.009784 -0.018225 4.98549 4.00061 13.08771 -0.014011 -0.010257 -0.024072 5.49596 0.87580 17.11261 -0.042737 -0.009784 -0.018225 1.38025 8.95090 13.08771 -0.014011 -0.010257 -0.024072 1.48800 7.76618 15.53515 0.062183 0.000430 0.023504 6.07334 2.05047 13.85608 0.002235 0.003339 -0.008991 5.09324 2.81588 15.53515 0.062183 0.000430 0.023504 2.46811 7.00076 13.85608 0.002235 0.003339 -0.008991 0.15244 7.13109 15.15941 0.006050 0.000814 -0.024113 0.23118 2.46578 14.59585 -0.011832 -0.004376 -0.003022 3.75768 2.18080 15.15941 0.006050 0.000814 -0.024113 3.83641 7.41608 14.59585 -0.011832 -0.004376 -0.003022 0.93536 1.20246 19.77080 0.018308 -0.031237 0.020770 1.15943 6.97241 21.67157 -0.007662 0.001809 0.070385 4.54060 6.15275 19.77080 0.018308 -0.031237 0.020770 4.76466 2.02212 21.67157 -0.007662 0.001809 0.070385 1.93769 0.07474 20.33064 0.012783 -0.005483 -0.001409 2.06907 8.18660 21.36405 0.040225 0.004806 -0.023362 5.54292 5.02504 20.33064 0.012783 -0.005483 -0.001409 5.67431 3.23630 21.36405 0.040225 0.004806 -0.023362 0.82648 4.78030 20.55351 0.072897 0.069331 -0.001646 1.13943 2.99299 22.53294 -0.001239 -0.018666 -0.011886 4.43172 -0.17000 20.55351 0.072897 0.069331 -0.001646 4.74467 7.94329 22.53294 -0.001239 -0.018666 -0.011886 1.76992 5.95568 19.97789 0.028361 0.016018 -0.015349 1.69384 1.92130 21.54633 0.009693 0.012370 0.017529 5.37516 1.00538 19.97789 0.028361 0.016018 -0.015349 5.29907 6.87159 21.54633 0.009693 0.012370 0.017529 2.56108 5.34379 23.63178 0.010190 0.033356 0.011765 2.41376 3.09154 18.89141 0.005099 0.006477 -0.010508 6.16632 0.39349 23.63178 0.010190 0.033356 0.011765 6.01899 8.04183 18.89141 0.005099 0.006477 -0.010508 0.36696 -0.27772 23.71481 -0.004287 -0.044351 0.026813 0.40736 7.83633 18.98961 -0.019462 0.005304 0.001232 3.97220 4.67257 23.71481 -0.004287 -0.044351 0.026813 4.01260 2.88604 18.98961 -0.019462 0.005304 0.001232 ----------------------------------------------------------------------------------- total drift: 0.068270 -0.082687 -0.018454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5053307212 eV energy without entropy= -504.4883605832 energy(sigma->0) = -504.49684565 d Force = 0.3914121E-02[ 0.257E-02, 0.526E-02] d Energy = 0.3965227E-02-0.511E-04 d Force =-0.2243754E+01[-0.223E+01,-0.225E+01] d Ewald =-0.2243750E+01-0.448E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003965 1 .order -0.003914 -0.005260 -0.002568 (g-gl).g = 0.160E-01 g.g = 0.136E-01 gl.gl = 0.180E-01 g(Force) = 0.136E-01 g(Stress)= 0.000E+00 ortho = 0.465E-03 gamma = 0.88687 trial = 0.37604 opt step = 0.67398 (harmonic = 0.73481) maximal distance =0.00924803 next E = -504.506374 (d E = -0.00501) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1077393E-02 (-0.7592910E-01) number of electron 319.9999985 magnetization augmentation part 24.2734537 magnetization free energy = -0.499306238266E+03 energy without entropy= -0.499289079018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1427858E-02 (-0.1593236E-02) number of electron 319.9999985 magnetization augmentation part 24.2776326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0041 1.0041 free energy = -0.499307666124E+03 energy without entropy= -0.499291277273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1051871E-02 (-0.9237186E-03) number of electron 319.9999985 magnetization augmentation part 24.2626328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 1.1829 0.2225 free energy = -0.499308717995E+03 energy without entropy= -0.499289817854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1129852E-02 (-0.1079491E-02) number of electron 319.9999985 magnetization augmentation part 24.2783349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 2.0646 0.9774 0.1715 free energy = -0.499307588143E+03 energy without entropy= -0.499291615139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7968831E-04 (-0.2725181E-04) number of electron 319.9999985 magnetization augmentation part 24.2688180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8697 2.1390 0.9787 0.1805 0.1805 free energy = -0.499307667831E+03 energy without entropy= -0.499289483385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1819956E-03 (-0.7095781E-04) number of electron 319.9999985 magnetization augmentation part 24.2751901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 2.2956 1.0306 1.0306 0.1729 0.1729 free energy = -0.499307485836E+03 energy without entropy= -0.499290673315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1665558E-05 (-0.2627974E-05) number of electron 319.9999985 magnetization augmentation part 24.2751901 magnetization free energy = -0.499307484170E+03 energy 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----------------------------------------------------------------------------------------------- 0.933E+01 0.531E+02 0.875E+02 -.320E-12 -.274E-12 -.204E-11 -.930E+01 -.531E+02 -.875E+02 0.330E-02 -.102E-01 0.670E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09482 -0.10011 15.10509 -0.004490 0.007304 -0.003043 3.51042 4.85019 15.10509 -0.004490 0.007304 -0.003043 6.85746 9.09673 21.21204 0.024959 -0.001553 0.010960 3.25223 4.14644 21.21204 0.024959 -0.001553 0.010960 3.13462 8.11428 18.86216 0.049681 0.091360 -0.104109 3.87085 1.67522 12.56944 0.005968 -0.134534 0.094271 6.73986 3.16398 18.86216 0.049681 0.091360 -0.104109 0.26562 6.62552 12.56944 0.005968 -0.134534 0.094271 0.77144 2.34660 18.70024 -0.049072 0.020812 0.011983 6.43593 7.65889 12.38816 -0.013947 -0.004272 -0.030928 4.37668 7.29690 18.70024 -0.049072 0.020812 0.011983 2.83069 2.70859 12.38816 -0.013947 -0.004272 -0.030928 3.18553 8.74489 20.27812 0.022271 0.015462 -0.016843 3.86753 0.63205 11.57277 0.003670 0.053783 0.032125 6.79077 3.79460 20.27812 0.022271 0.015462 -0.016843 0.26230 5.58234 11.57277 0.003670 0.053783 0.032125 3.05841 9.17894 17.88479 0.002424 -0.095615 0.076417 3.62710 1.02248 13.98181 0.009523 0.043252 -0.063082 6.66365 4.22864 17.88479 0.002424 -0.095615 0.076417 0.02187 5.97278 13.98181 0.009523 0.043252 -0.063082 1.96468 7.19061 18.85184 0.001231 -0.001229 0.016801 5.21980 2.35452 12.69327 -0.002985 -0.002689 -0.019492 5.56992 2.24031 18.85184 0.001231 -0.001229 0.016801 1.61457 7.30482 12.69327 -0.002985 -0.002689 -0.019492 1.35909 0.78449 16.34727 -0.026733 0.000248 0.013567 5.39482 8.94775 14.32932 -0.048843 0.026499 0.066572 4.96432 5.73479 16.34727 -0.026733 0.000248 0.013567 1.78958 3.99745 14.32932 -0.048843 0.026499 0.066572 2.19087 4.91606 16.92316 0.051362 0.086079 -0.029894 4.84250 4.81183 13.64657 0.038690 -0.007526 0.014489 5.79611 -0.03424 16.92316 0.051362 0.086079 -0.029894 1.23726 9.76212 13.64657 0.038690 -0.007526 0.014489 0.53407 7.84587 15.78005 -0.013000 -0.000393 0.016086 6.62365 1.94040 14.74644 -0.008551 -0.023429 0.017249 4.13931 2.89557 15.78005 -0.013000 -0.000393 0.016086 3.01842 6.89070 14.74644 -0.008551 -0.023429 0.017249 1.12306 0.59681 20.57350 -0.011322 0.054989 -0.024496 1.26502 7.92729 21.90504 -0.076029 -0.001202 0.060489 4.72830 5.54711 20.57350 -0.011322 0.054989 -0.024496 4.87025 2.97700 21.90504 -0.076029 -0.001202 0.060489 1.62559 5.36960 20.78293 -0.079837 -0.045929 -0.095217 1.96561 2.70829 22.10700 -0.001368 -0.016610 -0.026473 5.23082 0.41930 20.78293 -0.079837 -0.045929 -0.095217 5.57085 7.65859 22.10700 -0.001368 -0.016610 -0.026473 3.36688 5.14568 23.11831 0.008993 -0.023709 -0.033253 3.19610 3.16045 19.48463 0.035786 -0.021942 -0.042357 6.97211 0.19539 23.11831 0.008993 -0.023709 -0.033253 6.80133 8.11074 19.48463 0.035786 -0.021942 -0.042357 1.08601 1.40559 17.04839 -0.003770 -0.004013 0.003505 5.71364 8.43295 13.49628 0.011684 -0.012064 -0.024639 4.69124 6.35588 17.04839 -0.003770 -0.004013 0.003505 2.10840 3.48265 13.49628 0.011684 -0.012064 -0.024639 2.00029 0.17823 16.77096 -0.005210 0.012703 0.008193 4.71630 9.64308 14.05631 -0.020254 -0.001409 -0.018383 5.60552 5.12852 16.77096 -0.005210 0.012703 0.008193 1.11106 4.69279 14.05631 -0.020254 -0.001409 -0.018383 1.42768 4.48608 16.49081 -0.063960 -0.040494 -0.021961 5.72910 5.26422 13.74533 -0.009311 0.010191 0.014886 5.03292 9.43637 16.49081 -0.063960 -0.040494 -0.021961 2.12386 0.31392 13.74533 -0.009311 0.010191 0.014886 1.88752 5.82693 17.10971 -0.037897 -0.035076 -0.026648 4.98561 3.99960 13.08770 -0.015661 -0.001778 -0.018802 5.49275 0.87664 17.10971 -0.037897 -0.035076 -0.026648 1.38038 8.94990 13.08770 -0.015661 -0.001778 -0.018802 1.48880 7.76674 15.53717 0.052848 0.002497 0.022761 6.07307 2.05055 13.85614 0.003831 0.003811 -0.006348 5.09403 2.81645 15.53717 0.052848 0.002497 0.022761 2.46784 7.00084 13.85614 0.003831 0.003811 -0.006348 0.15418 7.13083 15.15840 0.004306 -0.000179 -0.021049 0.23058 2.46556 14.59635 -0.007632 -0.002776 -0.003929 3.75941 2.18054 15.15840 0.004306 -0.000179 -0.021049 3.83581 7.41585 14.59635 -0.007632 -0.002776 -0.003929 0.93482 1.20108 19.77063 0.029560 -0.046201 0.048979 1.16008 6.97172 21.67041 -0.003676 0.007687 0.071146 4.54005 6.15138 19.77063 0.029560 -0.046201 0.048979 4.76531 2.02142 21.67041 -0.003676 0.007687 0.071146 1.93798 0.07425 20.33189 0.018336 -0.006733 -0.002136 2.06955 8.18634 21.36404 0.046659 0.007879 -0.027408 5.54321 5.02455 20.33189 0.018336 -0.006733 -0.002136 5.67479 3.23605 21.36404 0.046659 0.007879 -0.027408 0.82761 4.78235 20.55375 0.108108 0.090441 0.003756 1.13946 2.99311 22.53226 -0.021651 -0.012368 -0.001186 4.43285 -0.16795 20.55375 0.108108 0.090441 0.003756 4.74469 7.94341 22.53226 -0.021651 -0.012368 -0.001186 1.77401 5.95716 19.97706 0.019960 0.000376 0.005629 1.69373 1.92185 21.54523 0.006922 0.005951 0.017598 5.37924 1.00686 19.97706 0.019960 0.000376 0.005629 5.29896 6.87214 21.54523 0.006922 0.005951 0.017598 2.56398 5.34656 23.63081 0.000225 0.035460 0.018234 2.41238 3.09390 18.89188 0.013154 0.001010 -0.015169 6.16921 0.39626 23.63081 0.000225 0.035460 0.018234 6.01762 8.04419 18.89188 0.013154 0.001010 -0.015169 0.36621 -0.28207 23.71578 -0.004014 -0.044028 0.024836 0.40715 7.83682 18.98928 -0.040940 0.009955 0.006315 3.97144 4.66823 23.71578 -0.004014 -0.044028 0.024836 4.01239 2.88652 18.98928 -0.040940 0.009955 0.006315 ----------------------------------------------------------------------------------- total drift: 0.041606 -0.065711 0.005170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5065509042 eV energy without entropy= -504.4894939035 energy(sigma->0) = -504.49802240 d Force = 0.1212498E-02[ 0.390E-03, 0.203E-02] d Energy = 0.1220183E-02-0.768E-05 d Force =-0.1765299E+01[-0.176E+01,-0.177E+01] d Ewald =-0.1765298E+01-0.165E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2292904E-02 (-0.7382880E-01) number of electron 319.9999984 magnetization augmentation part 24.2730492 magnetization free energy = -0.499309778739E+03 energy without entropy= -0.499292693053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1282651E-02 (-0.1417661E-02) number of electron 319.9999984 magnetization augmentation part 24.2742285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 1.0906 free energy = -0.499311061390E+03 energy without entropy= -0.499294321683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9865362E-06 (-0.3924011E-04) number of electron 319.9999984 magnetization augmentation part 24.2683309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9012 1.1936 0.6087 free energy = -0.499311060404E+03 energy without entropy= -0.499292955399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1742865E-03 (-0.8395398E-04) number of electron 319.9999984 magnetization augmentation part 24.2814666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 1.8879 1.0207 0.1897 free energy = -0.499311234690E+03 energy without entropy= -0.499296473239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2643162E-03 (-0.1770275E-04) number of electron 319.9999984 magnetization augmentation part 24.2733389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 2.0836 0.9292 0.7910 0.1919 free energy = -0.499310970374E+03 energy without entropy= -0.499293989728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2929797E-04 (-0.4890635E-04) number of electron 319.9999984 magnetization augmentation part 24.2742195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 2.3658 1.0656 1.0656 0.1853 0.1919 free energy = -0.499310999672E+03 energy without entropy= -0.499294258710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2708407E-04 (-0.1765401E-04) number of electron 319.9999984 magnetization augmentation part 24.2733520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 2.4023 1.1090 1.1090 0.6716 0.1918 0.1918 free energy = -0.499310972588E+03 energy without entropy= -0.499294002724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1130174E-06 (-0.3056847E-06) number of electron 319.9999984 magnetization augmentation part 24.2733520 magnetization free energy = -0.499310972701E+03 energy without entropy= -0.499293975291E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5295 2 -41.5295 3 -44.5447 4 -44.5447 5 -99.8965 6 -96.0217 7 -99.8965 8 -96.0215 9 -79.6555 10 -75.7222 11 -79.6555 12 -75.7224 13 -79.8838 14 -75.3356 15 -79.8838 16 -75.3354 17 -79.2210 18 -76.1363 19 -79.2210 20 -76.1363 21 -79.6087 22 -75.9778 23 -79.6087 24 -75.9777 25 -78.3883 26 -77.0430 27 -78.3883 28 -77.0431 29 -78.7386 30 -76.4984 31 -78.7386 32 -76.4983 33 -77.4505 34 -77.4129 35 -77.4505 36 -77.4129 37 -80.5557 38 -80.5274 39 -80.5557 40 -80.5274 41 -80.5307 42 -80.8590 43 -80.5307 44 -80.8590 45 -81.7589 46 -79.8483 47 -81.7589 48 -79.8483 49 -42.3269 50 -39.6185 51 -42.3270 52 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0.378E+01 0.905E-04 0.507E-04 -.612E-03 ----------------------------------------------------------------------------------------------- 0.949E+01 0.529E+02 0.872E+02 -.924E-13 0.284E-13 0.375E-11 -.946E+01 -.529E+02 -.871E+02 -.582E-02 -.185E-03 -.650E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09649 -0.10022 15.10520 0.010343 0.007536 -0.005622 3.50875 4.85008 15.10520 0.010343 0.007536 -0.005622 6.85725 9.09659 21.21126 0.035704 -0.007705 0.019793 3.25201 4.14630 21.21126 0.035704 -0.007705 0.019793 3.13484 8.11510 18.86189 0.030074 0.047286 -0.038997 3.87145 1.67374 12.57039 -0.031525 -0.060685 0.053172 6.74007 3.16481 18.86189 0.030074 0.047286 -0.038997 0.26622 6.62404 12.57039 -0.031525 -0.060685 0.053172 0.77141 2.34671 18.70090 -0.054851 0.033986 0.006141 6.43571 7.65838 12.38856 0.010099 -0.034264 -0.018032 4.37665 7.29700 18.70090 -0.054851 0.033986 0.006141 2.83048 2.70808 12.38856 0.010099 -0.034264 -0.018032 3.18558 8.74727 20.27819 0.024254 0.010054 -0.040530 3.86764 0.63106 11.57360 0.005666 0.041175 0.029157 6.79081 3.79698 20.27819 0.024254 0.010054 -0.040530 0.26240 5.58135 11.57360 0.005666 0.041175 0.029157 3.05697 9.17782 17.88379 0.005540 -0.067601 0.048902 3.62744 1.02248 13.98191 0.012201 0.031031 -0.036791 6.66220 4.22753 17.88379 0.005540 -0.067601 0.048902 0.02221 5.97278 13.98191 0.012201 0.031031 -0.036791 1.96448 7.19100 18.85439 0.016590 0.006632 0.009363 5.21976 2.35480 12.69259 -0.000631 -0.015303 -0.010433 5.56972 2.24071 18.85439 0.016590 0.006632 0.009363 1.61453 7.30509 12.69259 -0.000631 -0.015303 -0.010433 1.35759 0.78475 16.34806 -0.029793 -0.002503 -0.000162 5.39425 8.94778 14.33001 -0.047750 0.009606 0.044190 4.96283 5.73505 16.34806 -0.029793 -0.002503 -0.000162 1.78901 3.99748 14.33001 -0.047750 0.009606 0.044190 2.18905 4.91730 16.92137 0.019467 0.043871 -0.042662 4.84292 4.81087 13.64686 0.039888 -0.003833 0.019658 5.79428 -0.03299 16.92137 0.019467 0.043871 -0.042662 1.23768 9.76116 13.64686 0.039888 -0.003833 0.019658 0.53407 7.84556 15.78076 0.019556 -0.011836 -0.000670 6.62283 1.94023 14.74687 -0.004991 -0.016537 0.011937 4.13930 2.89527 15.78076 0.019556 -0.011836 -0.000670 3.01759 6.89052 14.74687 -0.004991 -0.016537 0.011937 1.12373 0.59738 20.57502 -0.004646 0.038615 -0.036223 1.26468 7.92667 21.90497 -0.035539 0.008985 0.035831 4.72897 5.54768 20.57502 -0.004646 0.038615 -0.036223 4.86992 2.97637 21.90497 -0.035539 0.008985 0.035831 1.62849 5.36984 20.78160 -0.047139 -0.010072 -0.083892 1.96507 2.70844 22.10596 0.013249 0.001924 -0.017692 5.23372 0.41955 20.78160 -0.047139 -0.010072 -0.083892 5.57030 7.65874 22.10596 0.013249 0.001924 -0.017692 3.36925 5.14387 23.11806 0.006256 -0.027544 -0.004887 3.19599 3.16139 19.48370 0.009504 -0.009481 -0.026470 6.97448 0.19357 23.11806 0.006256 -0.027544 -0.004887 6.80122 8.11169 19.48370 0.009504 -0.009481 -0.026470 1.08543 1.40625 17.04887 -0.007730 0.002255 0.009912 5.71316 8.43162 13.49653 0.008344 -0.001838 -0.011017 4.69067 6.35654 17.04887 -0.007730 0.002255 0.009912 2.10792 3.48133 13.49653 0.008344 -0.001838 -0.011017 1.99901 0.17893 16.77142 0.001268 0.005837 0.010629 4.71506 9.64262 14.05720 -0.013856 -0.005621 -0.019821 5.60425 5.12923 16.77142 0.001268 0.005837 0.010629 1.10983 4.69233 14.05720 -0.013856 -0.005621 -0.019821 1.42573 4.48458 16.48965 -0.024337 -0.018617 -0.002849 5.72932 5.26409 13.74502 -0.021916 0.001066 0.013658 5.03096 9.43487 16.48965 -0.024337 -0.018617 -0.002849 2.12408 0.31379 13.74502 -0.021916 0.001066 0.013658 1.88386 5.82737 17.10648 -0.044062 -0.014416 -0.023347 4.98556 3.99857 13.08747 -0.015248 0.005521 -0.013163 5.48909 0.87707 17.10648 -0.044062 -0.014416 -0.023347 1.38033 8.94887 13.08747 -0.015248 0.005521 -0.013163 1.49021 7.76734 15.53946 0.014667 0.005011 0.028005 6.07285 2.05067 13.85613 0.002014 0.004099 -0.005731 5.09545 2.81704 15.53946 0.014667 0.005011 0.028005 2.46761 7.00097 13.85613 0.002014 0.004099 -0.005731 0.15597 7.13057 15.15714 0.007639 0.009458 -0.008781 0.22989 2.46530 14.59680 -0.008641 -0.005264 -0.002213 3.76121 2.18028 15.15714 0.007639 0.009458 -0.008781 3.83512 7.41560 14.59680 -0.008641 -0.005264 -0.002213 0.93461 1.19917 19.77102 0.030992 -0.039014 0.050077 1.16069 6.97110 21.67007 -0.004672 0.007563 0.070015 4.53985 6.14946 19.77102 0.030992 -0.039014 0.050077 4.76593 2.02081 21.67007 -0.004672 0.007563 0.070015 1.93848 0.07368 20.33311 0.010897 -0.000215 0.002690 2.07057 8.18618 21.36372 0.009321 -0.001033 -0.004945 5.54371 5.02398 20.33311 0.010897 -0.000215 0.002690 5.67581 3.23588 21.36372 0.009321 -0.001033 -0.004945 0.83000 4.78545 20.55405 0.076074 0.065068 -0.012613 1.13923 2.99309 22.53156 -0.026957 -0.011210 0.001090 4.43523 -0.16484 20.55405 0.076074 0.065068 -0.012613 4.74446 7.94339 22.53156 -0.026957 -0.011210 0.001090 1.77835 5.95865 19.97629 0.010355 -0.003662 0.009555 1.69369 1.92247 21.54432 -0.000668 -0.012778 0.007321 5.38359 1.00835 19.97629 0.010355 -0.003662 0.009555 5.29893 6.87276 21.54432 -0.000668 -0.012778 0.007321 2.56689 5.34975 23.63004 0.012167 0.032096 0.008655 2.41116 3.09628 18.89217 0.022375 -0.005229 -0.018624 6.17213 0.39946 23.63004 0.012167 0.032096 0.008655 6.01639 8.04658 18.89217 0.022375 -0.005229 -0.018624 0.36540 -0.28695 23.71704 -0.016470 -0.033376 0.007738 0.40647 7.83742 18.98901 -0.023082 0.000959 -0.011321 3.97064 4.66335 23.71704 -0.016470 -0.033376 0.007738 4.01171 2.88712 18.98901 -0.023082 0.000959 -0.011321 ----------------------------------------------------------------------------------- total drift: 0.028165 -0.041161 0.003986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5106918026 eV energy without entropy= -504.4936943928 energy(sigma->0) = -504.50219310 d Force = 0.4158903E-02[ 0.335E-02, 0.497E-02] d Energy = 0.4140898E-02 0.180E-04 d Force =-0.8351363E+01[-0.834E+01,-0.836E+01] d Ewald =-0.8351362E+01-0.919E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004141 1 .order -0.004159 -0.004965 -0.003353 (g-gl).g = 0.170E-01 g.g = 0.191E-01 gl.gl = 0.136E-01 g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho = 0.131E-02 gamma = 1.25109 trial = 0.23957 opt step = 0.73768 (harmonic = 0.73768) maximal distance =0.01337403 next E = -504.514195 (d E = -0.00764) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2904196E-02 (-0.3189972E+00) number of electron 319.9999984 magnetization augmentation part 24.2700946 magnetization free energy = -0.499308068392E+03 energy without entropy= -0.499290954600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5525396E-02 (-0.6111399E-02) number of electron 319.9999984 magnetization augmentation part 24.2742844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 1.0780 free energy = -0.499313593789E+03 energy without entropy= -0.499297589583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3964924E-03 (-0.1553117E-03) number of electron 319.9999984 magnetization augmentation part 24.2554707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8012 1.1690 0.4333 free energy = -0.499313990281E+03 energy without entropy= -0.499294081507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1564649E-03 (-0.1448210E-03) number of electron 319.9999984 magnetization augmentation part 24.2841604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.8892 1.0147 0.1909 free energy = -0.499313833816E+03 energy without entropy= -0.499300861296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6790821E-03 (-0.4973348E-04) number of electron 319.9999984 magnetization augmentation part 24.2717055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 2.2760 1.0264 1.0264 0.1922 free energy = -0.499313154734E+03 energy without entropy= -0.499296511463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5433075E-04 (-0.6434992E-04) number of electron 319.9999984 magnetization augmentation part 24.2713386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 2.3387 1.0514 1.0514 0.1913 0.2178 free energy = -0.499313209065E+03 energy without entropy= -0.499296504728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3796515E-04 (-0.4231595E-04) number of electron 319.9999984 magnetization augmentation part 24.2709997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 2.3858 1.0938 1.0938 0.6487 0.1919 0.1962 free energy = -0.499313171100E+03 energy without entropy= -0.499296356000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1065659E-05 (-0.1485477E-05) number of electron 319.9999984 magnetization augmentation part 24.2709997 magnetization free energy = -0.499313170034E+03 energy without entropy= -0.499296312427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5348 2 -41.5348 3 -44.5335 4 -44.5335 5 -99.9000 6 -96.0259 7 -99.9000 8 -96.0256 9 -79.6602 10 -75.7036 11 -79.6602 12 -75.7037 13 -79.8724 14 -75.3395 15 -79.8724 16 -75.3393 17 -79.2442 18 -76.1650 19 -79.2442 20 -76.1650 21 -79.6029 22 -75.9800 23 -79.6029 24 -75.9799 25 -78.3937 26 -77.0450 27 -78.3937 28 -77.0450 29 -78.7445 30 -76.4957 31 -78.7445 32 -76.4956 33 -77.4516 34 -77.4227 35 -77.4516 36 -77.4227 37 -80.5506 38 -80.5181 39 -80.5506 40 -80.5181 41 -80.5314 42 -80.8507 43 -80.5314 44 -80.8507 45 -81.7509 46 -79.8495 47 -81.7509 48 -79.8495 49 -42.3371 50 -39.5952 51 -42.3371 52 -39.5952 53 -42.1352 54 -40.1137 55 -42.1352 56 -40.1137 57 -42.4339 58 -39.7432 59 -42.4339 60 -39.7432 61 -42.5428 62 -39.7116 63 -42.5428 64 -39.7116 65 -41.1190 66 -39.6463 67 -41.1190 68 -39.6463 69 -40.2416 70 -41.1791 71 -40.2416 72 -41.1791 73 -43.3097 74 -44.0896 75 -43.3097 76 -44.0896 77 -43.8663 78 -43.6903 79 -43.8663 80 -43.6903 81 -43.5162 82 -44.9531 83 -43.5162 84 -44.9531 85 -43.5669 86 -43.8625 87 -43.5669 88 -43.8625 89 -45.5826 90 -43.2481 91 -45.5826 92 -43.2481 93 -45.4608 94 -43.1110 95 -45.4608 96 -43.1110 E-fermi : -1.8492 XC(G=0): -4.3383 alpha+bet : -3.1374 Fermi energy: -1.8491534324 k-point 1 : 0.0000 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----------------------------------------------------------------------------------- total drift: 0.035858 -0.015027 -0.001499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5142604624 eV energy without entropy= -504.4974028554 energy(sigma->0) = -504.50583166 d Force = 0.3451743E-02[-0.673E-04, 0.697E-02] d Energy = 0.3568660E-02-0.117E-03 d Force =-0.1729963E+02[-0.173E+02,-0.173E+02] d Ewald =-0.1729960E+02-0.281E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1379704E-02 (-0.1282923E+00) number of electron 319.9999989 magnetization augmentation part 24.2781958 magnetization free energy = -0.499314550803E+03 energy without entropy= -0.499298342224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2727216E-02 (-0.2492012E-02) number of electron 319.9999989 magnetization augmentation part 24.2614418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6258 0.6258 free energy = -0.499317278019E+03 energy without entropy= -0.499297775437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8824521E-03 (-0.1568703E-03) number of electron 319.9999989 magnetization augmentation part 24.2940274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 1.0700 0.2180 free energy = -0.499318160472E+03 energy without entropy= -0.499307285469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1580390E-02 (-0.6853885E-04) number of electron 319.9999989 magnetization augmentation part 24.2730203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1065 2.1571 0.9604 0.2020 free energy = -0.499316580081E+03 energy without entropy= -0.499299193817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2090650E-04 (-0.6797000E-04) number of electron 319.9999989 magnetization augmentation part 24.2755553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 2.1896 0.9503 0.2019 0.3589 free energy = -0.499316600988E+03 energy without entropy= -0.499299666000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6994233E-05 (-0.7814104E-04) number of electron 319.9999989 magnetization augmentation part 24.2754253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9228 2.2471 0.9873 0.9873 0.2026 0.1898 free energy = -0.499316593994E+03 energy without entropy= -0.499299661017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1730902E-04 (-0.1256962E-04) number of electron 319.9999989 magnetization augmentation part 24.2753736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 2.4718 1.2176 1.2176 0.8306 0.2018 0.1902 free energy = -0.499316576685E+03 energy without entropy= -0.499299686772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2927009E-06 (-0.7513226E-06) number of electron 319.9999989 magnetization augmentation part 24.2753736 magnetization free energy = -0.499316576977E+03 energy without entropy= -0.499299698985E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5353 2 -41.5353 3 -44.5319 4 -44.5319 5 -99.8933 6 -96.0248 7 -99.8933 8 -96.0247 9 -79.6558 10 -75.7126 11 -79.6558 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-.201E-04 0.207E-03 0.381E+02 0.143E+01 -.357E+01 -.445E+02 -.194E+01 -.123E+01 0.647E+01 0.468E+00 0.474E+01 0.806E-04 0.878E-04 0.745E-04 -.531E+02 0.373E+02 -.236E+03 0.583E+02 -.415E+02 0.241E+03 -.523E+01 0.420E+01 -.497E+01 0.479E-04 0.316E-04 -.174E-03 -.331E+02 0.170E+02 -.130E+02 0.394E+02 -.191E+02 0.916E+01 -.635E+01 0.214E+01 0.379E+01 -.414E-04 0.692E-04 0.387E-04 -.531E+02 0.373E+02 -.236E+03 0.583E+02 -.415E+02 0.241E+03 -.523E+01 0.420E+01 -.497E+01 0.479E-04 0.317E-04 -.174E-03 -.331E+02 0.170E+02 -.130E+02 0.394E+02 -.191E+02 0.916E+01 -.635E+01 0.214E+01 0.379E+01 -.419E-04 0.725E-04 0.468E-04 ----------------------------------------------------------------------------------------------- 0.973E+01 0.521E+02 0.861E+02 -.540E-12 -.249E-12 0.283E-11 -.972E+01 -.522E+02 -.861E+02 0.291E-02 -.319E-02 -.190E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10142 -0.10049 15.10537 0.051370 0.006915 -0.019417 3.50381 4.84980 15.10537 0.051370 0.006915 -0.019417 6.85725 9.09592 21.20922 0.058251 -0.017928 0.042393 3.25202 4.14562 21.20922 0.058251 -0.017928 0.042393 3.13542 8.11721 18.86220 -0.027211 -0.012310 0.066140 3.87208 1.67005 12.57307 -0.029625 0.065049 -0.039580 6.74065 3.16692 18.86220 -0.027211 -0.012310 0.066140 0.26684 6.62034 12.57307 -0.029625 0.065049 -0.039580 0.77047 2.34783 18.70296 -0.035825 0.043631 -0.007176 6.43582 7.65552 12.38997 0.008643 -0.046548 0.008746 4.37571 7.29812 18.70296 -0.035825 0.043631 -0.007176 2.83059 2.70522 12.38997 0.008643 -0.046548 0.008746 3.18603 8.75496 20.27733 0.023972 0.001148 -0.062865 3.86812 0.62805 11.57659 0.006530 0.005377 0.011795 6.79126 3.80466 20.27733 0.023972 0.001148 -0.062865 0.26289 5.57834 11.57659 0.006530 0.005377 0.011795 3.05242 9.17401 17.88048 0.014054 -0.013547 -0.000247 3.62875 1.02258 13.98247 0.014467 0.003551 0.037372 6.65766 4.22372 17.88048 0.014054 -0.013547 -0.000247 0.02352 5.97287 13.98247 0.014467 0.003551 0.037372 1.96444 7.19262 18.86259 0.028701 0.007894 -0.015553 5.21971 2.35517 12.69052 -0.002726 -0.044536 0.013757 5.56968 2.24233 18.86259 0.028701 0.007894 -0.015553 1.61448 7.30546 12.69052 -0.002726 -0.044536 0.013757 1.35228 0.78558 16.35025 -0.022604 -0.007154 -0.004439 5.39185 8.94755 14.33231 -0.027811 -0.056206 -0.028467 4.95751 5.73587 16.35025 -0.022604 -0.007154 -0.004439 1.78661 3.99725 14.33231 -0.027811 -0.056206 -0.028467 2.18254 4.92079 16.91451 -0.030971 -0.008153 -0.054139 4.84480 4.80779 13.64816 -0.001835 -0.013264 0.029497 5.78777 -0.02950 16.91451 -0.030971 -0.008153 -0.054139 1.23957 9.75808 13.64816 -0.001835 -0.013264 0.029497 0.53513 7.84411 15.78261 0.045265 -0.020974 -0.018493 6.62014 1.93959 14.74822 0.001098 -0.004158 -0.008210 4.14036 2.89381 15.78261 0.045265 -0.020974 -0.018493 3.01491 6.88989 14.74822 0.001098 -0.004158 -0.008210 1.12604 0.59932 20.57927 0.014109 -0.027166 -0.024884 1.26419 7.92505 21.90454 0.048025 0.029749 -0.011040 4.73128 5.54962 20.57927 0.014109 -0.027166 -0.024884 4.86942 2.97476 21.90454 0.048025 0.029749 -0.011040 1.63813 5.37137 20.77664 0.037594 0.061208 -0.004152 1.96385 2.70947 22.10260 0.019415 0.034228 0.003999 5.24337 0.42108 20.77664 0.037594 0.061208 -0.004152 5.56908 7.65977 22.10260 0.019415 0.034228 0.003999 3.37698 5.13747 23.11801 -0.007276 -0.028357 0.039491 3.19507 3.16469 19.48079 -0.017052 0.017465 0.018651 6.98221 0.18718 23.11801 -0.007276 -0.028357 0.039491 6.80031 8.11499 19.48079 -0.017052 0.017465 0.018651 1.08335 1.40859 17.05072 -0.016341 0.008795 0.011583 5.71161 8.42756 13.49757 -0.011726 0.037811 0.039213 4.68859 6.35888 17.05072 -0.016341 0.008795 0.011583 2.10638 3.47726 13.49757 -0.011726 0.037811 0.039213 1.99504 0.18114 16.77311 0.004771 -0.001227 0.006539 4.71104 9.64095 14.05982 -0.000676 -0.009268 -0.026808 5.60028 5.13143 16.77311 0.004771 -0.001227 0.006539 1.10580 4.69066 14.05982 -0.000676 -0.009268 -0.026808 1.42005 4.48003 16.48632 0.028754 0.012556 0.019210 5.72943 5.26343 13.74413 -0.022764 -0.009805 0.013650 5.02529 9.43033 16.48632 0.028754 0.012556 0.019210 2.12419 0.31314 13.74413 -0.022764 -0.009805 0.013650 1.87122 5.82913 17.09577 -0.047147 0.004973 -0.023601 4.98521 3.99547 13.08671 -0.008902 0.027008 0.003982 5.47646 0.87883 17.09577 -0.047147 0.004973 -0.023601 1.37997 8.94576 13.08671 -0.008902 0.027008 0.003982 1.49401 7.76941 15.54740 -0.029286 0.005177 0.022097 6.07209 2.05114 13.85605 -0.007072 0.004514 -0.002937 5.09925 2.81911 15.54740 -0.029286 0.005177 0.022097 2.46685 7.00143 13.85605 -0.007072 0.004514 -0.002937 0.16200 7.13010 15.15325 0.015555 0.024295 0.017774 0.22750 2.46435 14.59829 -0.006821 -0.008454 0.002925 3.76723 2.17980 15.15325 0.015555 0.024295 0.017774 3.83273 7.41465 14.59829 -0.006821 -0.008454 0.002925 0.93436 1.19262 19.77294 0.028083 0.003583 0.020372 1.16260 6.96920 21.66979 -0.004781 0.013234 0.063714 4.53959 6.14291 19.77294 0.028083 0.003583 0.020372 4.76783 2.01891 21.66979 -0.004781 0.013234 0.063714 1.94006 0.07198 20.33727 -0.001344 0.015831 0.010387 2.07307 8.18540 21.36316 -0.065506 -0.016871 0.038357 5.54530 5.02228 20.33727 -0.001344 0.015831 0.010387 5.67830 3.23511 21.36316 -0.065506 -0.016871 0.038357 0.83786 4.79572 20.55442 -0.019748 -0.008873 -0.064540 1.13801 2.99292 22.52935 -0.015313 -0.012012 -0.004098 4.44309 -0.15458 20.55442 -0.019748 -0.008873 -0.064540 4.74324 7.94322 22.52935 -0.015313 -0.012012 -0.004098 1.79237 5.96336 19.97400 -0.016158 0.006069 -0.010771 1.69338 1.92384 21.54117 -0.009772 -0.039033 -0.005537 5.39761 1.01307 19.97400 -0.016158 0.006069 -0.010771 5.29862 6.87414 21.54117 -0.009772 -0.039033 -0.005537 2.57688 5.36045 23.62738 0.032658 0.025211 -0.006884 2.40767 3.10383 18.89281 0.029060 -0.022545 -0.040586 6.18212 0.41016 23.62738 0.032658 0.025211 -0.006884 6.01290 8.05413 18.89281 0.029060 -0.022545 -0.040586 0.36223 -0.30295 23.72080 -0.028545 -0.021397 -0.012745 0.40442 7.83916 18.98757 0.004460 -0.015487 -0.044475 3.96747 4.64735 23.72080 -0.028545 -0.021397 -0.012745 4.00965 2.88887 18.98757 0.004460 -0.015487 -0.044475 ----------------------------------------------------------------------------------- total drift: 0.015508 -0.048318 0.024555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5180307816 eV energy without entropy= -504.5011527890 energy(sigma->0) = -504.50959179 d Force = 0.3758584E-02[ 0.285E-02, 0.466E-02] d Energy = 0.3770319E-02-0.117E-04 d Force =-0.1514011E+02[-0.151E+02,-0.152E+02] d Ewald =-0.1514012E+02 0.824E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003770 1 .order -0.003759 -0.004662 -0.002855 (g-gl).g = 0.210E-01 g.g = 0.183E-01 gl.gl = 0.191E-01 g(Force) = 0.183E-01 g(Stress)= 0.000E+00 ortho =-0.135E-03 gamma = 1.10004 trial = 0.25652 opt step = 0.66161 (harmonic = 0.66161) maximal distance =0.01286066 next E = -504.520273 (d E = -0.00601) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3286939E-02 (-0.3196247E+00) number of electron 319.9999998 magnetization augmentation part 24.2865835 magnetization free energy = -0.499313289746E+03 energy without entropy= -0.499297369748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6668674E-02 (-0.6169417E-02) number of electron 319.9999998 magnetization augmentation part 24.2613997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6452 0.6452 free energy = -0.499319958420E+03 energy without entropy= -0.499299466905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2082222E-02 (-0.3840710E-03) number of electron 319.9999998 magnetization augmentation part 24.3091851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 1.0782 0.2344 free energy = -0.499322040643E+03 energy without entropy= -0.499314446724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3773356E-02 (-0.1690432E-03) number of electron 319.9999998 magnetization augmentation part 24.2795127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 2.1830 0.9616 0.2182 free energy = -0.499318267287E+03 energy without entropy= -0.499300764059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1797795E-04 (-0.1187214E-03) number of electron 319.9999998 magnetization augmentation part 24.2816057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 2.2092 0.2186 0.7779 0.8939 free energy = -0.499318285265E+03 energy without entropy= -0.499300991805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4655843E-04 (-0.1099602E-03) number of electron 319.9999998 magnetization augmentation part 24.2820677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 2.2336 1.0006 1.0006 0.2191 0.1972 free energy = -0.499318331823E+03 energy without entropy= -0.499301290278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6335031E-04 (-0.5198898E-04) number of electron 319.9999998 magnetization augmentation part 24.2825044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 2.4348 1.2156 1.2156 0.8034 0.2187 0.1879 free energy = -0.499318268473E+03 energy without entropy= -0.499301370968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6933406E-06 (-0.1576609E-05) number of electron 319.9999998 magnetization augmentation part 24.2825044 magnetization free energy = -0.499318267779E+03 energy without entropy= -0.499301317280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5353 2 -41.5353 3 -44.5302 4 -44.5302 5 -99.8825 6 -96.0238 7 -99.8825 8 -96.0236 9 -79.6492 10 -75.7270 11 -79.6492 12 -75.7267 13 -79.8643 14 -75.3339 15 -79.8643 16 -75.3341 17 -79.2142 18 -76.1698 19 -79.2142 20 -76.1697 21 -79.5903 22 -75.9620 23 -79.5903 24 -75.9622 25 -78.3835 26 -77.0450 27 -78.3835 28 -77.0450 29 -78.7384 30 -76.4957 31 -78.7384 32 -76.4958 33 -77.4478 34 -77.4136 35 -77.4478 36 -77.4136 37 -80.5688 38 -80.5337 39 -80.5688 40 -80.5337 41 -80.5381 42 -80.8426 43 -80.5381 44 -80.8426 45 -81.7504 46 -79.8500 47 -81.7504 48 -79.8499 49 -42.3197 50 -39.5820 51 -42.3197 52 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0.378E+01 -.613E-04 0.132E-03 0.126E-03 ----------------------------------------------------------------------------------------------- 0.963E+01 0.516E+02 0.860E+02 -.263E-12 -.639E-13 0.188E-11 -.960E+01 -.517E+02 -.859E+02 0.328E-02 -.183E-02 -.665E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10371 -0.10057 15.10526 0.068629 0.007288 -0.018267 3.50152 4.84973 15.10526 0.068629 0.007288 -0.018267 6.85797 9.09531 21.20855 0.061038 -0.019508 0.049029 3.25273 4.14502 21.20855 0.061038 -0.019508 0.049029 3.13563 8.11786 18.86357 -0.055846 0.040986 0.017933 3.87109 1.66907 12.57418 0.091841 0.022331 -0.045936 6.74087 3.16756 18.86357 -0.055846 0.040986 0.017933 0.26586 6.61936 12.57418 0.091841 0.022331 -0.045936 0.76909 2.34925 18.70403 0.013041 0.014055 -0.011552 6.43670 7.65265 12.39089 -0.078024 0.042289 0.001072 4.37433 7.29955 18.70403 0.013041 0.014055 -0.011552 2.83147 2.70236 12.39089 -0.078024 0.042289 0.001072 3.18658 8.75926 20.27571 0.022081 0.009016 -0.017295 3.86855 0.62656 11.57857 0.000133 -0.012011 0.002107 6.79181 3.80897 20.27571 0.022081 0.009016 -0.017295 0.26331 5.57685 11.57857 0.000133 -0.012011 0.002107 3.04999 9.17164 17.87852 0.012776 -0.013454 0.004024 3.62972 1.02273 13.98305 0.009331 -0.000414 0.064656 6.65522 4.22135 17.87852 0.012776 -0.013454 0.004024 0.02448 5.97302 13.98305 0.009331 -0.000414 0.064656 1.96503 7.19388 18.86714 0.001801 -0.021693 -0.019195 5.21977 2.35486 12.68946 -0.025470 -0.052619 0.018393 5.57027 2.24359 18.86714 0.001801 -0.021693 -0.019195 1.61453 7.30515 12.68946 -0.025470 -0.052619 0.018393 1.34879 0.78602 16.35115 -0.002727 -0.005684 0.029144 5.38993 8.94709 14.33365 0.001616 -0.102904 -0.081337 4.95403 5.73632 16.35115 -0.002727 -0.005684 0.029144 1.78470 3.99679 14.33365 0.001616 -0.102904 -0.081337 2.17825 4.92222 16.90958 -0.010251 0.053472 -0.010576 4.84641 4.80607 13.64929 -0.064167 -0.035819 0.030160 5.78348 -0.02808 16.90958 -0.010251 0.053472 -0.010576 1.24117 9.75636 13.64929 -0.064167 -0.035819 0.030160 0.53683 7.84281 15.78321 -0.020708 -0.002076 0.008138 6.61861 1.93917 14.74896 0.007950 -0.000406 -0.020305 4.14206 2.89252 15.78321 -0.020708 -0.002076 0.008138 3.01337 6.88947 14.74896 0.007950 -0.000406 -0.020305 1.12747 0.60050 20.58102 0.021757 -0.080266 0.026406 1.26451 7.92456 21.90413 0.051231 0.018332 -0.008741 4.73271 5.55079 20.58102 0.021757 -0.080266 0.026406 4.86974 2.97427 21.90413 0.051231 0.018332 -0.008741 1.64385 5.37299 20.77313 0.072414 0.067588 0.070852 1.96371 2.71060 22.10070 -0.025717 0.021651 0.006139 5.24908 0.42270 20.77313 0.072414 0.067588 0.070852 5.56894 7.66089 22.10070 -0.025717 0.021651 0.006139 3.38141 5.13334 23.11875 -0.021985 -0.007226 0.008524 3.19399 3.16681 19.47923 0.027242 0.016522 0.033650 6.98664 0.18304 23.11875 -0.021985 -0.007226 0.008524 6.79922 8.11711 19.47923 0.027242 0.016522 0.033650 1.08196 1.41012 17.05207 -0.017167 -0.002252 -0.006786 5.71075 8.42547 13.49837 -0.033085 0.067308 0.076129 4.68720 6.36041 17.05207 -0.017167 -0.002252 -0.006786 2.10551 3.47517 13.49837 -0.033085 0.067308 0.076129 1.99296 0.18229 16.77428 -0.010685 0.008910 -0.007615 4.70873 9.63983 14.06104 -0.000951 -0.003037 -0.032815 5.59819 5.13259 16.77428 -0.010685 0.008910 -0.007615 1.10349 4.68953 14.06104 -0.000951 -0.003037 -0.032815 1.41752 4.47778 16.48487 -0.014939 -0.012332 -0.006547 5.72888 5.26284 13.74377 0.017813 0.002051 0.017969 5.02275 9.42807 16.48487 -0.014939 -0.012332 -0.006547 2.12365 0.31255 13.74377 0.017813 0.002051 0.017969 1.86330 5.83048 17.08945 -0.031934 -0.032501 -0.034386 4.98482 3.99396 13.08626 0.000498 0.035609 0.013058 5.46853 0.88019 17.08945 -0.031934 -0.032501 -0.034386 1.37958 8.94425 13.08626 0.000498 0.035609 0.013058 1.49538 7.77072 15.55241 0.025653 -0.003206 -0.002226 6.07163 2.05147 13.85594 -0.014427 0.002708 0.000765 5.10061 2.82042 15.55241 0.025653 -0.003206 -0.002226 2.46639 7.00176 13.85594 -0.014427 0.002708 0.000765 0.16562 7.13020 15.15124 0.017556 0.015335 0.019902 0.22600 2.46368 14.59916 -0.001006 -0.007349 0.006026 3.77085 2.17990 15.15124 0.017556 0.015335 0.019902 3.83124 7.41398 14.59916 -0.001006 -0.007349 0.006026 0.93462 1.18857 19.77471 0.019140 0.049169 -0.033475 1.16360 6.96821 21.67047 -0.001974 0.021875 0.058760 4.53986 6.13886 19.77471 0.019140 0.049169 -0.033475 4.76884 2.01791 21.67047 -0.001974 0.021875 0.058760 1.94091 0.07117 20.33980 0.003610 0.019047 0.006743 2.07366 8.18472 21.36335 -0.064379 -0.014192 0.036348 5.54614 5.02147 20.33980 0.003610 0.019047 0.006743 5.67890 3.23443 21.36335 -0.064379 -0.014192 0.036348 0.84244 4.80174 20.55404 -0.063596 -0.043531 -0.092187 1.13683 2.99272 22.52816 0.020826 -0.018473 -0.019235 4.44767 -0.14856 20.55404 -0.063596 -0.043531 -0.092187 4.74206 7.94301 22.52816 0.020826 -0.018473 -0.019235 1.80024 5.96591 19.97292 -0.025526 0.034444 -0.055633 1.69299 1.92398 21.53919 0.000700 -0.019369 0.008949 5.40548 1.01561 19.97292 -0.025526 0.034444 -0.055633 5.29823 6.87427 21.53919 0.000700 -0.019369 0.008949 2.58309 5.36686 23.62571 0.024616 0.024389 0.000487 2.40619 3.10792 18.89286 0.009098 -0.030948 -0.064486 6.18833 0.41657 23.62571 0.024616 0.024389 0.000487 6.01143 8.05821 18.89286 0.009098 -0.030948 -0.064486 0.35987 -0.31220 23.72258 -0.006731 -0.040120 0.012206 0.40342 7.83993 18.98614 -0.011097 -0.012987 -0.038972 3.96511 4.63810 23.72258 -0.006731 -0.040120 0.012206 4.00865 2.88964 18.98614 -0.011097 -0.012987 -0.038972 ----------------------------------------------------------------------------------- total drift: 0.025722 -0.018479 0.023613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5203091639 eV energy without entropy= -504.5033586643 energy(sigma->0) = -504.51183391 d Force = 0.2299310E-02[ 0.904E-04, 0.451E-02] d Energy = 0.2278382E-02 0.209E-04 d Force =-0.2385376E+02[-0.238E+02,-0.239E+02] d Ewald =-0.2385380E+02 0.341E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1257625E-02 (-0.1682596E+00) number of electron 320.0000004 magnetization augmentation part 24.2883138 magnetization free energy = -0.499319526097E+03 energy without entropy= -0.499303204932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3396032E-02 (-0.3287088E-02) number of electron 320.0000004 magnetization augmentation part 24.2730141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 0.6822 free energy = -0.499322922129E+03 energy without entropy= -0.499303500538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1180074E-02 (-0.1687126E-03) number of electron 320.0000004 magnetization augmentation part 24.3062058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 1.0726 0.2191 free energy = -0.499324102204E+03 energy without entropy= -0.499313668828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1870357E-02 (-0.7999349E-04) number of electron 320.0000004 magnetization augmentation part 24.2839111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 2.0583 0.9888 0.2045 free energy = -0.499322231846E+03 energy without entropy= -0.499304860020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1349425E-05 (-0.5857536E-04) number of electron 320.0000004 magnetization augmentation part 24.2858119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 2.1124 0.2045 0.9642 0.5770 free energy = -0.499322230497E+03 energy without entropy= -0.499305196530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2344329E-04 (-0.7075722E-04) number of electron 320.0000004 magnetization augmentation part 24.2855934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 2.2044 1.0376 1.0376 0.2056 0.1912 free energy = -0.499322253940E+03 energy without entropy= -0.499305236241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3043647E-04 (-0.2528251E-04) number of electron 320.0000004 magnetization augmentation part 24.2857067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 2.3728 1.2109 1.2109 0.8083 0.2046 0.1881 free energy = -0.499322223504E+03 energy without entropy= -0.499305254878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1109329E-06 (-0.6482826E-06) number of electron 320.0000004 magnetization augmentation part 24.2857067 magnetization free energy = -0.499322223614E+03 energy without entropy= -0.499305285966E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5351 2 -41.5351 3 -44.5257 4 -44.5257 5 -99.8761 6 -96.0215 7 -99.8761 8 -96.0214 9 -79.6358 10 -75.7203 11 -79.6358 12 -75.7202 13 -79.8667 14 -75.3346 15 -79.8667 16 -75.3346 17 -79.2056 18 -76.1618 19 -79.2056 20 -76.1617 21 -79.5880 22 -75.9694 23 -79.5880 24 -75.9694 25 -78.3796 26 -77.0442 27 -78.3796 28 -77.0442 29 -78.7350 30 -76.4999 31 -78.7350 32 -76.4999 33 -77.4441 34 -77.4121 35 -77.4441 36 -77.4120 37 -80.5720 38 -80.5472 39 -80.5720 40 -80.5472 41 -80.5276 42 -80.8391 43 -80.5276 44 -80.8391 45 -81.7509 46 -79.8459 47 -81.7509 48 -79.8459 49 -42.3150 50 -39.6034 51 -42.3150 52 -39.6034 53 -42.1084 54 -40.1043 55 -42.1084 56 -40.1043 57 -42.4485 58 -39.7714 59 -42.4485 60 -39.7714 61 -42.5255 62 -39.7077 63 -42.5255 64 -39.7077 65 -41.1437 66 -39.6321 67 -41.1437 68 -39.6320 69 -40.2358 70 -41.1763 71 -40.2359 72 -41.1762 73 -43.3721 74 -44.1099 75 -43.3721 76 -44.1099 77 -43.8729 78 -43.7417 79 -43.8729 80 -43.7417 81 -43.5414 82 -44.9349 83 -43.5414 84 -44.9349 85 -43.5588 86 -43.8258 87 -43.5588 88 -43.8258 89 -45.5965 90 -43.2495 91 -45.5965 92 -43.2495 93 -45.4793 94 -43.0945 95 -45.4793 96 -43.0945 E-fermi : -1.8491 XC(G=0): -4.3179 alpha+bet : -3.1374 Fermi energy: -1.8490979633 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3226 2.00000 2 -28.3061 2.00000 3 -26.4279 2.00000 4 -26.4211 2.00000 5 -25.6184 2.00000 6 -25.5769 2.00000 7 -25.3537 2.00000 8 -25.3398 2.00000 9 -25.2533 2.00000 10 -25.0707 2.00000 11 -24.9552 2.00000 12 -24.9398 2.00000 13 -24.5106 2.00000 14 -24.5068 2.00000 15 -24.4514 2.00000 16 -24.4318 2.00000 17 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-252.83284 585.94593 84.79166 Hartree 83272.71138 83493.55983-77546.26551 -93.84758 270.34444 71.19767 E(xc) -1469.78216 -1470.71918 -1472.71310 -0.91210 1.64647 0.09954 Local ************************158320.84829 306.73715 -776.54062 -158.59013 n-local -844.34116 -838.36753 -852.22917 -1.88372 2.65827 0.78571 augment 205.65516 212.32642 217.96575 2.52645 -5.30547 0.28938 Kinetic 6048.03450 6130.18343 6230.07253 39.65306 -78.71744 2.60175 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68950 -6.77349 -5.76000 0.02922 0.16014 -0.03412 ------------------------------------------------------------------------------------- Total 3.16827 -3.04301 -2.74280 -0.53036 0.19171 1.14147 in kB 2.73486 -2.62673 -2.36759 -0.45781 0.16549 0.98532 external pressure = -0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal 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0.378E+01 0.670E-04 0.689E-04 0.490E-03 ----------------------------------------------------------------------------------------------- 0.976E+01 0.515E+02 0.859E+02 0.284E-12 0.192E-12 0.293E-11 -.974E+01 -.516E+02 -.859E+02 0.644E-02 -.682E-02 0.566E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10412 -0.10050 15.10489 0.058219 0.003360 -0.011437 3.50111 4.84979 15.10489 0.058219 0.003360 -0.011437 6.85943 9.09459 21.20890 0.049068 -0.012764 0.046407 3.25420 4.14430 21.20890 0.049068 -0.012764 0.046407 3.13486 8.11895 18.86478 -0.015267 0.020053 -0.022634 3.87194 1.66878 12.57417 0.026525 0.013030 -0.013998 6.74010 3.16865 18.86478 -0.015267 0.020053 -0.022634 0.26670 6.61907 12.57417 0.026525 0.013030 -0.013998 0.76839 2.35043 18.70456 0.021868 0.004976 0.000560 6.43602 7.65144 12.39152 -0.051159 0.025215 -0.006263 4.37362 7.30072 18.70456 0.021868 0.004976 0.000560 2.83078 2.70115 12.39152 -0.051159 0.025215 -0.006263 3.18731 8.76227 20.27436 0.020108 0.014277 0.021669 3.86883 0.62537 11.57992 -0.000279 -0.024222 -0.014077 6.79254 3.81198 20.27436 0.020108 0.014277 0.021669 0.26359 5.57566 11.57992 -0.000279 -0.024222 -0.014077 3.04858 9.16985 17.87728 0.005061 0.010599 -0.012672 3.63051 1.02282 13.98448 0.012001 -0.000389 0.040048 6.65381 4.21956 17.87728 0.005061 0.010599 -0.012672 0.02528 5.97311 13.98448 0.012001 -0.000389 0.040048 1.96545 7.19436 18.86985 -0.025114 -0.028069 -0.018904 5.21939 2.35380 12.68905 0.009348 -0.026932 0.018905 5.57069 2.24407 18.86985 -0.025114 -0.028069 -0.018904 1.61416 7.30409 12.68905 0.009348 -0.026932 0.018905 1.34643 0.78623 16.35222 -0.000145 -0.005826 0.030161 5.38869 8.94510 14.33322 -0.026150 -0.050203 -0.032488 4.95167 5.73652 16.35222 -0.000145 -0.005826 0.030161 1.78345 3.99481 14.33322 -0.026150 -0.050203 -0.032488 2.17523 4.92403 16.90612 0.009213 0.022792 -0.001131 4.84643 4.80434 13.65053 -0.046488 -0.021277 0.032836 5.78046 -0.02626 16.90612 0.009213 0.022792 -0.001131 1.24120 9.75464 13.65053 -0.046488 -0.021277 0.032836 0.53762 7.84192 15.78374 -0.022403 0.026505 0.030602 6.61772 1.93889 14.74911 -0.003803 -0.005760 -0.028177 4.14286 2.89162 15.78374 -0.022403 0.026505 0.030602 3.01248 6.88918 14.74911 -0.003803 -0.005760 -0.028177 1.12878 0.59997 20.58261 -0.005879 -0.049240 0.018021 1.26555 7.92454 21.90372 -0.002086 0.004369 0.035191 4.73402 5.55026 20.58261 -0.005879 -0.049240 0.018021 4.87079 2.97424 21.90372 -0.002086 0.004369 0.035191 1.64882 5.37517 20.77196 0.005052 0.031647 0.057835 1.96320 2.71170 22.09954 -0.017690 -0.012519 -0.025437 5.25406 0.42487 20.77196 0.005052 0.031647 0.057835 5.56843 7.66199 22.09954 -0.017690 -0.012519 -0.025437 3.38399 5.13048 23.11938 0.003636 -0.016870 -0.004213 3.19371 3.16849 19.47874 0.020957 0.003410 -0.009547 6.98922 0.18018 23.11938 0.003636 -0.016870 -0.004213 6.79895 8.11878 19.47874 0.020957 0.003410 -0.009547 1.08076 1.41110 17.05285 -0.020348 -0.000822 -0.005877 5.70963 8.42518 13.50014 -0.023949 0.039049 0.026544 4.68600 6.36139 17.05285 -0.020348 -0.000822 -0.005877 2.10440 3.47488 13.50014 -0.023949 0.039049 0.026544 1.99139 0.18321 16.77492 -0.007492 0.005558 -0.006268 4.70718 9.63903 14.06131 0.014210 -0.016444 -0.028885 5.59663 5.13350 16.77492 -0.007492 0.005558 -0.006268 1.10195 4.68874 14.06131 0.014210 -0.016444 -0.028885 1.41559 4.47608 16.48380 -0.022442 -0.017046 -0.012776 5.72881 5.26248 13.74382 0.006617 -0.004173 0.018831 5.02083 9.42637 16.48380 -0.022442 -0.017046 -0.012776 2.12357 0.31219 13.74382 0.006617 -0.004173 0.018831 1.85751 5.83085 17.08469 -0.039367 -0.002457 -0.031508 4.98457 3.99353 13.08617 0.001620 0.029737 0.010295 5.46274 0.88056 17.08469 -0.039367 -0.002457 -0.031508 1.37933 8.94383 13.08617 0.001620 0.029737 0.010295 1.49670 7.77153 15.55571 0.030558 -0.006224 -0.009211 6.07108 2.05173 13.85588 -0.011120 0.000311 0.010014 5.10194 2.82124 15.55571 0.030558 -0.006224 -0.009211 2.46585 7.00203 13.85588 -0.011120 0.000311 0.010014 0.16831 7.13051 15.15023 0.008854 -0.005308 0.007927 0.22499 2.46312 14.59984 0.012685 0.001267 0.003571 3.77354 2.18022 15.15023 0.008854 -0.005308 0.007927 3.83023 7.41341 14.59984 0.012685 0.001267 0.003571 0.93511 1.18668 19.77534 0.019511 0.051528 -0.028197 1.16424 6.96790 21.67188 0.003575 0.015078 0.049470 4.54035 6.13697 19.77534 0.019511 0.051528 -0.028197 4.76947 2.01761 21.67188 0.003575 0.015078 0.049470 1.94153 0.07095 20.34160 0.032226 0.004161 -0.001697 2.07300 8.18404 21.36406 -0.010787 0.002126 0.003403 5.54676 5.02124 20.34160 0.032226 0.004161 -0.001697 5.67824 3.23374 21.36406 -0.010787 0.002126 0.003403 0.84444 4.80503 20.55229 -0.005282 -0.011051 -0.074969 1.13638 2.99228 22.52706 0.004194 -0.006910 -0.007814 4.44968 -0.14527 20.55229 -0.005282 -0.011051 -0.074969 4.74162 7.94258 22.52706 0.004194 -0.006910 -0.007814 1.80506 5.96816 19.97129 -0.025153 0.036474 -0.049250 1.69275 1.92375 21.53802 0.012037 0.004761 0.026179 5.41030 1.01786 19.97129 -0.025153 0.036474 -0.049250 5.29798 6.87405 21.53802 0.012037 0.004761 0.026179 2.58762 5.37152 23.62460 -0.000170 0.029279 0.017997 2.40536 3.11013 18.89185 0.027567 -0.029706 -0.041434 6.19285 0.42123 23.62460 -0.000170 0.029279 0.017997 6.01060 8.06042 18.89185 0.027567 -0.029706 -0.041434 0.35819 -0.31900 23.72396 -0.007378 -0.039017 0.015572 0.40257 7.84024 18.98456 -0.024758 -0.006335 -0.023175 3.96343 4.63129 23.72396 -0.007378 -0.039017 0.015572 4.00781 2.88994 18.98456 -0.024758 -0.006335 -0.023175 ----------------------------------------------------------------------------------- total drift: 0.028227 -0.030172 0.017624 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5246619210 eV energy without entropy= -504.5077242724 energy(sigma->0) = -504.51619310 d Force = 0.4367931E-02[ 0.314E-02, 0.560E-02] d Energy = 0.4352757E-02 0.152E-04 d Force =-0.1207805E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1207806E+02 0.870E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004353 1 .order -0.004368 -0.005595 -0.003141 (g-gl).g = 0.146E-01 g.g = 0.164E-01 gl.gl = 0.183E-01 g(Force) = 0.164E-01 g(Stress)= 0.000E+00 ortho = 0.223E-03 gamma = 0.79750 trial = 0.33754 opt step = 0.76951 (harmonic = 0.76951) maximal distance =0.01134703 next E = -504.526687 (d E = -0.00638) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2931381E-02 (-0.2755258E+00) number of electron 320.0000011 magnetization augmentation part 24.2931599 magnetization free energy = -0.499319292123E+03 energy without entropy= -0.499303065880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5430090E-02 (-0.5362392E-02) number of electron 320.0000011 magnetization augmentation part 24.2752663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7176 0.7176 free energy = -0.499324722213E+03 energy without entropy= -0.499304963808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1988417E-02 (-0.2676442E-03) number of electron 320.0000011 magnetization augmentation part 24.3152861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6539 1.0776 0.2302 free energy = -0.499326710630E+03 energy without entropy= -0.499318079003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3005974E-02 (-0.1321218E-03) number of electron 320.0000011 magnetization augmentation part 24.2880482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.0583 0.9888 0.2138 free energy = -0.499323704656E+03 energy without entropy= -0.499306274685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9003415E-05 (-0.1019480E-03) number of electron 320.0000011 magnetization augmentation part 24.2897802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 2.1060 0.9730 0.2142 0.4832 free energy = -0.499323713659E+03 energy without entropy= -0.499306560293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2326736E-04 (-0.1232853E-03) number of electron 320.0000011 magnetization augmentation part 24.2897573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9354 2.2044 1.0346 1.0346 0.2147 0.1889 free energy = -0.499323736926E+03 energy without entropy= -0.499306651711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4333948E-04 (-0.3382407E-04) number of electron 320.0000011 magnetization augmentation part 24.2901842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 2.3785 1.2148 1.2148 0.8134 0.2142 0.1872 free energy = -0.499323693587E+03 energy without entropy= -0.499306749128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4480898E-06 (-0.9584693E-06) number of electron 320.0000011 magnetization augmentation part 24.2901842 magnetization free energy = -0.499323694035E+03 energy without entropy= -0.499306739991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5350 2 -41.5350 3 -44.5197 4 -44.5197 5 -99.8677 6 -96.0185 7 -99.8677 8 -96.0185 9 -79.6187 10 -75.7113 11 -79.6187 12 -75.7112 13 -79.8696 14 -75.3353 15 -79.8696 16 -75.3354 17 -79.1946 18 -76.1513 19 -79.1946 20 -76.1511 21 -79.5851 22 -75.9791 23 -79.5851 24 -75.9791 25 -78.3750 26 -77.0430 27 -78.3750 28 -77.0430 29 -78.7306 30 -76.5048 31 -78.7306 32 -76.5048 33 -77.4393 34 -77.4104 35 -77.4393 36 -77.4103 37 -80.5758 38 -80.5639 39 -80.5758 40 -80.5639 41 -80.5136 42 -80.8347 43 -80.5136 44 -80.8347 45 -81.7512 46 -79.8405 47 -81.7512 48 -79.8405 49 -42.3092 50 -39.6314 51 -42.3092 52 -39.6314 53 -42.1046 54 -40.0887 55 -42.1046 56 -40.0887 57 -42.4471 58 -39.7669 59 -42.4471 60 -39.7669 61 -42.5311 62 -39.7188 63 -42.5311 64 -39.7187 65 -41.1440 66 -39.6335 67 -41.1440 68 -39.6334 69 -40.2336 70 -41.1785 71 -40.2337 72 -41.1784 73 -43.3720 74 -44.1215 75 -43.3720 76 -44.1215 77 -43.8841 78 -43.7864 79 -43.8841 80 -43.7864 81 -43.5119 82 -44.9395 83 -43.5119 84 -44.9395 85 -43.5373 86 -43.8084 87 -43.5373 88 -43.8084 89 -45.6064 90 -43.2327 91 -45.6064 92 -43.2327 93 -45.4802 94 -43.0843 95 -45.4802 96 -43.0843 E-fermi : -1.8488 XC(G=0): -4.3178 alpha+bet : -3.1374 Fermi energy: -1.8487687704 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3258 2.00000 2 -28.3093 2.00000 3 -26.4312 2.00000 4 -26.4245 2.00000 5 -25.6183 2.00000 6 -25.5746 2.00000 7 -25.3701 2.00000 8 -25.3474 2.00000 9 -25.2447 2.00000 10 -25.0717 2.00000 11 -24.9519 2.00000 12 -24.9401 2.00000 13 -24.5011 2.00000 14 -24.4978 2.00000 15 -24.4514 2.00000 16 -24.4319 2.00000 17 -24.1593 2.00000 18 -24.1431 2.00000 19 -24.1346 2.00000 20 -24.1106 2.00000 21 -23.9826 2.00000 22 -23.8767 2.00000 23 -23.4716 2.00000 24 -23.4584 2.00000 25 -23.1325 2.00000 26 -23.1170 2.00000 27 -22.1781 2.00000 28 -22.1676 2.00000 29 -21.8433 2.00000 30 -21.8394 2.00000 31 -21.5771 2.00000 32 -21.4907 2.00000 33 -21.1992 2.00000 34 -21.1047 2.00000 35 -20.3554 2.00000 36 -20.3250 2.00000 37 -20.2950 2.00000 38 -20.2561 2.00000 39 -20.1296 2.00000 40 -20.0367 2.00000 41 -14.6355 2.00000 42 -14.2978 2.00000 43 -14.2805 2.00000 44 -14.2100 2.00000 45 -13.6494 2.00000 46 -13.4853 2.00000 47 -13.2942 2.00000 48 -13.2427 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289316 Edisp (eV): -5.20295 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78507.32547 78569.31913-85117.24096 -255.96519 586.82955 83.74539 Hartree 83284.90681 83508.13764-77557.10321 -95.77916 269.87119 70.93159 E(xc) -1469.86676 -1470.78423 -1472.79457 -0.91942 1.64803 0.10213 Local ************************158341.61944 311.36277 -776.66695 -157.65108 n-local -844.40856 -838.49457 -852.30212 -1.82031 2.68161 0.88220 augment 205.71089 212.32980 217.99549 2.56125 -5.31152 0.29921 Kinetic 6048.72383 6130.24792 6230.49560 39.95153 -78.87843 2.55599 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69145 -6.76965 -5.76057 0.03288 0.15958 -0.03355 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21.20935 0.034887 -0.004145 0.042060 3.13388 8.12035 18.86633 0.036057 -0.005095 -0.073250 3.87302 1.66841 12.57416 -0.057437 0.001227 0.027310 6.73911 3.17005 18.86633 0.036057 -0.005095 -0.073250 0.26778 6.61871 12.57416 -0.057437 0.001227 0.027310 0.76749 2.35193 18.70524 0.034819 -0.008299 0.013505 6.43514 7.64989 12.39232 -0.018983 0.004180 -0.016566 4.37272 7.30223 18.70524 0.034819 -0.008299 0.013505 2.82991 2.69960 12.39232 -0.018983 0.004180 -0.016566 3.18824 8.76613 20.27262 0.018778 0.032533 0.065728 3.86919 0.62385 11.58165 -0.000524 -0.039893 -0.032938 6.79347 3.81583 20.27262 0.018778 0.032533 0.065728 0.26395 5.57414 11.58165 -0.000524 -0.039893 -0.032938 3.04677 9.16756 17.87570 -0.007925 0.037582 -0.029841 3.63153 1.02294 13.98631 0.016648 -0.003262 0.014000 6.65201 4.21726 17.87570 -0.007925 0.037582 -0.029841 0.02629 5.97323 13.98631 0.016648 -0.003262 0.014000 1.96600 7.19498 18.87332 -0.061435 -0.038266 -0.022015 5.21891 2.35244 12.68853 0.057244 0.005755 0.017549 5.57123 2.24469 18.87332 -0.061435 -0.038266 -0.022015 1.61367 7.30273 12.68853 0.057244 0.005755 0.017549 1.34341 0.78649 16.35360 -0.002609 -0.005206 0.028368 5.38709 8.94257 14.33266 -0.055829 0.022797 0.036057 4.94865 5.73678 16.35360 -0.002609 -0.005206 0.028368 1.78185 3.99227 14.33266 -0.055829 0.022797 0.036057 2.17136 4.92636 16.90171 0.028695 -0.009998 0.007662 4.84646 4.80213 13.65211 -0.019915 0.002415 0.035178 5.77660 -0.02393 16.90171 0.028695 -0.009998 0.007662 1.24122 9.75243 13.65211 -0.019915 0.002415 0.035178 0.53864 7.84077 15.78441 -0.023152 0.061134 0.058569 6.61658 1.93852 14.74932 -0.017901 -0.012699 -0.038484 4.14387 2.89048 15.78441 -0.023152 0.061134 0.058569 3.01134 6.88881 14.74932 -0.017901 -0.012699 -0.038484 1.13045 0.59930 20.58464 -0.044120 -0.015980 0.008246 1.26689 7.92450 21.90319 -0.069543 -0.013060 0.089776 4.73569 5.54959 20.58464 -0.044120 -0.015980 0.008246 4.87213 2.97421 21.90319 -0.069543 -0.013060 0.089776 1.65519 5.37795 20.77045 -0.090344 -0.024313 0.042410 1.96254 2.71311 22.09806 -0.001966 -0.063967 -0.060951 5.26043 0.42766 20.77045 -0.090344 -0.024313 0.042410 5.56778 7.66340 22.09806 -0.001966 -0.063967 -0.060951 3.38730 5.12681 23.12019 0.034901 -0.023171 -0.023544 3.19336 3.17063 19.47811 0.015212 -0.012593 -0.059239 6.99253 0.17652 23.12019 0.034901 -0.023171 -0.023544 6.79859 8.12093 19.47811 0.015212 -0.012593 -0.059239 1.07922 1.41235 17.05386 -0.024683 0.001172 -0.004260 5.70820 8.42481 13.50240 -0.011361 0.001756 -0.038866 4.68446 6.36265 17.05386 -0.024683 0.001172 -0.004260 2.10297 3.47451 13.50240 -0.011361 0.001756 -0.038866 1.98940 0.18437 16.77575 -0.003597 0.001299 -0.004457 4.70520 9.63801 14.06166 0.033496 -0.033451 -0.023938 5.59463 5.13467 16.77575 -0.003597 0.001299 -0.004457 1.09996 4.68772 14.06166 0.033496 -0.033451 -0.023938 1.41313 4.47391 16.48243 -0.031244 -0.022485 -0.020060 5.72872 5.26202 13.74388 -0.007565 -0.012271 0.020080 5.01836 9.42420 16.48243 -0.031244 -0.022485 -0.020060 2.12348 0.31173 13.74388 -0.007565 -0.012271 0.020080 1.85010 5.83133 17.07860 -0.048862 0.035213 -0.027626 4.98424 3.99299 13.08606 0.003173 0.021959 0.006646 5.45534 0.88103 17.07860 -0.048862 0.035213 -0.027626 1.37901 8.94329 13.08606 0.003173 0.021959 0.006646 1.49840 7.77258 15.55992 0.036444 -0.010442 -0.017951 6.07039 2.05207 13.85581 -0.006852 -0.002898 0.021994 5.10363 2.82228 15.55992 0.036444 -0.010442 -0.017951 2.46515 7.00236 13.85581 -0.006852 -0.002898 0.021994 0.17175 7.13092 15.14894 -0.001902 -0.031414 -0.007217 0.22370 2.46240 14.60070 0.030338 0.012369 0.000458 3.77699 2.18062 15.14894 -0.001902 -0.031414 -0.007217 3.82893 7.41269 14.60070 0.030338 0.012369 0.000458 0.93574 1.18426 19.77615 0.019845 0.054649 -0.021652 1.16505 6.96751 21.67368 0.010820 0.006561 0.037804 4.54097 6.13455 19.77615 0.019845 0.054649 -0.021652 4.77028 2.01722 21.67368 0.010820 0.006561 0.037804 1.94232 0.07066 20.34389 0.069075 -0.015176 -0.012409 2.07217 8.18316 21.36497 0.059039 0.023262 -0.039428 5.54756 5.02095 20.34389 0.069075 -0.015176 -0.012409 5.67740 3.23287 21.36497 0.059039 0.023262 -0.039428 0.84701 4.80923 20.55006 0.068305 0.029272 -0.053008 1.13582 2.99173 22.52565 -0.017167 0.007763 0.007046 4.45225 -0.14106 20.55006 0.068305 0.029272 -0.053008 4.74105 7.94202 22.52565 -0.017167 0.007763 0.007046 1.81123 5.97104 19.96920 -0.024621 0.039310 -0.041322 1.69243 1.92347 21.53652 0.026178 0.035003 0.048046 5.41646 1.02074 19.96920 -0.024621 0.039310 -0.041322 5.29767 6.87376 21.53652 0.026178 0.035003 0.048046 2.59341 5.37748 23.62318 -0.027829 0.034601 0.038269 2.40430 3.11296 18.89055 0.051228 -0.028527 -0.011831 6.19865 0.42719 23.62318 -0.027829 0.034601 0.038269 6.00953 8.06326 18.89055 0.051228 -0.028527 -0.011831 0.35604 -0.32771 23.72573 -0.010026 -0.036329 0.019145 0.40149 7.84062 18.98254 -0.041995 0.002128 -0.002523 3.96128 4.62259 23.72573 -0.010026 -0.036329 0.019145 4.00673 2.89033 18.98254 -0.041995 0.002128 -0.002523 ----------------------------------------------------------------------------------- total drift: 0.028513 -0.033675 -0.001871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5266463249 eV energy without entropy= -504.5096922812 energy(sigma->0) = -504.51816930 d Force = 0.1954951E-02[-0.110E-03, 0.402E-02] d Energy = 0.1984404E-02-0.295E-04 d Force =-0.1540767E+02[-0.154E+02,-0.154E+02] d Ewald =-0.1540769E+02 0.180E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5179335E-03 (-0.2355489E+00) number of electron 320.0000014 magnetization augmentation part 24.2822329 magnetization free energy = -0.499324211520E+03 energy without entropy= -0.499306654022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4437025E-02 (-0.4426028E-02) number of electron 320.0000014 magnetization augmentation part 24.2974318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 0.7147 free energy = -0.499328648546E+03 energy without entropy= -0.499314797627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1446971E-02 (-0.1993020E-03) number of electron 320.0000014 magnetization augmentation part 24.2621737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6238 1.0205 0.2271 free energy = -0.499330095516E+03 energy without entropy= -0.499309084809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2095908E-02 (-0.1132335E-03) number of electron 320.0000014 magnetization augmentation part 24.2907667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 2.1992 0.9768 0.1921 free energy = -0.499327999608E+03 energy without entropy= -0.499312403294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6349711E-04 (-0.9521946E-04) number of electron 320.0000014 magnetization augmentation part 24.2846118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0061 2.2472 0.9305 0.6551 0.1915 free energy = -0.499327936111E+03 energy without entropy= -0.499310880038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3826271E-04 (-0.1068793E-03) number of electron 320.0000014 magnetization augmentation part 24.2854088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 2.2817 0.9383 0.9383 0.1898 0.2046 free energy = -0.499327974373E+03 energy without entropy= -0.499311083979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5074909E-04 (-0.4736198E-04) number of electron 320.0000014 magnetization augmentation part 24.2861331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 2.4487 1.1139 1.1139 0.7563 0.1907 0.1907 free energy = -0.499327923624E+03 energy without entropy= -0.499311162934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1638637E-05 (-0.1907476E-05) number of electron 320.0000014 magnetization augmentation part 24.2861331 magnetization free energy = -0.499327921985E+03 energy without entropy= -0.499311077958E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5357 2 -41.5357 3 -44.5094 4 -44.5094 5 -99.8668 6 -96.0214 7 -99.8668 8 -96.0216 9 -79.6172 10 -75.7158 11 -79.6172 12 -75.7159 13 -79.8629 14 -75.3340 15 -79.8629 16 -75.3339 17 -79.2000 18 -76.1537 19 -79.2000 20 -76.1537 21 -79.5804 22 -75.9789 23 -79.5804 24 -75.9788 25 -78.3756 26 -77.0467 27 -78.3756 28 -77.0466 29 -78.7242 30 -76.5166 31 -78.7242 32 -76.5166 33 -77.4342 34 -77.4109 35 -77.4342 36 -77.4110 37 -80.5616 38 -80.5670 39 -80.5616 40 -80.5670 41 -80.4918 42 -80.8293 43 -80.4918 44 -80.8293 45 -81.7483 46 -79.8339 47 -81.7483 48 -79.8339 49 -42.3126 50 -39.6483 51 -42.3126 52 -39.6482 53 -42.1113 54 -40.0962 55 -42.1113 56 -40.0962 57 -42.4290 58 -39.7708 59 -42.4290 60 -39.7708 61 -42.5191 62 -39.7315 63 -42.5191 64 -39.7316 65 -41.1264 66 -39.6410 67 -41.1264 68 -39.6411 69 -40.2153 70 -41.1717 71 -40.2152 72 -41.1717 73 -43.3533 74 -44.1250 75 -43.3533 76 -44.1250 77 -43.8584 78 -43.7775 79 -43.8584 80 -43.7775 81 -43.5022 82 -44.9261 83 -43.5022 84 -44.9261 85 -43.4860 86 -43.8189 87 -43.4860 88 -43.8189 89 -45.5874 90 -43.2303 91 -45.5874 92 -43.2303 93 -45.4754 94 -43.0888 95 -45.4754 96 -43.0888 E-fermi : -1.8494 XC(G=0): -4.3155 alpha+bet : -3.1374 Fermi energy: -1.8494238054 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3168 2.00000 2 -28.3004 2.00000 3 -26.4213 2.00000 4 -26.4145 2.00000 5 -25.6122 2.00000 6 -25.5691 2.00000 7 -25.3655 2.00000 8 -25.3414 2.00000 9 -25.2238 2.00000 10 -25.0528 2.00000 11 -24.9344 2.00000 12 -24.9235 2.00000 13 -24.4995 2.00000 14 -24.4949 2.00000 15 -24.4447 2.00000 16 -24.4251 2.00000 17 -24.1593 2.00000 18 -24.1368 2.00000 19 -24.1325 2.00000 20 -24.1038 2.00000 21 -23.9728 2.00000 22 -23.8630 2.00000 23 -23.4598 2.00000 24 -23.4465 2.00000 25 -23.1352 2.00000 26 -23.1200 2.00000 27 -22.1688 2.00000 28 -22.1575 2.00000 29 -21.8398 2.00000 30 -21.8355 2.00000 31 -21.5863 2.00000 32 -21.4999 2.00000 33 -21.2076 2.00000 34 -21.1141 2.00000 35 -20.3503 2.00000 36 -20.3173 2.00000 37 -20.2964 2.00000 38 -20.2587 2.00000 39 -20.1247 2.00000 40 -20.0345 2.00000 41 -14.6298 2.00000 42 -14.2900 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2.00000 144 -4.3245 2.00000 145 -4.2214 2.00000 146 -4.1777 2.00000 147 -3.9458 2.00000 148 -3.9062 2.00000 149 -3.7799 2.00000 150 -3.7796 2.00000 151 -3.6855 2.00000 152 -3.6823 2.00000 153 -3.4471 2.00000 154 -3.3923 2.00000 155 -2.4919 2.00000 156 -2.4042 2.00000 157 -2.2093 2.00000 158 -2.1252 2.00000 159 -1.9241 1.96528 160 -1.8925 1.77706 161 -1.8492 0.99391 162 -0.7359 0.00000 163 -0.0295 0.00000 164 -0.0085 0.00000 165 0.6729 0.00000 166 0.9785 0.00000 167 1.3686 0.00000 168 1.5750 0.00000 169 1.7021 0.00000 170 1.7401 0.00000 171 2.0562 0.00000 172 2.1304 0.00000 173 2.4097 0.00000 174 2.4716 0.00000 175 2.6299 0.00000 176 2.7351 0.00000 177 2.7387 0.00000 178 2.8254 0.00000 179 2.9684 0.00000 180 3.0686 0.00000 181 3.0771 0.00000 182 3.1261 0.00000 183 3.1725 0.00000 184 3.3540 0.00000 185 3.3558 0.00000 186 3.4648 0.00000 187 3.5412 0.00000 188 3.6038 0.00000 189 3.6606 0.00000 190 3.7889 0.00000 191 3.7909 0.00000 192 3.9954 0.00000 193 4.0067 0.00000 194 4.1817 0.00000 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0.041 -0.006 0.016 -0.001 -0.009 -0.011 0.002 0.001 0.001 -0.000 0.012 0.011 0.008 -0.006 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289332 Edisp (eV): -5.20322 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78515.15652 78581.40840-85128.92291 -262.13513 585.21711 84.89575 Hartree 83295.38601 83519.90727-77569.69070 -98.22641 269.08261 71.79585 E(xc) -1469.79933 -1470.69472 -1472.71672 -0.93345 1.64699 0.10310 Local ************************158365.97213 319.17048 -774.18608 -159.62755 n-local -844.24162 -838.40692 -852.19143 -1.88182 2.56528 0.84754 augment 205.72205 212.26732 217.95746 2.60134 -5.32044 0.30529 Kinetic 6048.80900 6129.48856 6230.02674 40.66803 -78.80919 2.64354 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69368 -6.76493 -5.76118 0.03472 0.15865 -0.03368 ------------------------------------------------------------------------------------- Total 2.93537 -2.85061 -2.58797 -0.70222 0.35492 0.92985 in kB 2.53382 -2.46065 -2.23394 -0.60615 0.30637 0.80265 external pressure = -0.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.013149 3.50100 4.84994 15.10392 0.015953 -0.006839 0.013149 6.86376 9.09273 21.21061 0.014304 0.000933 0.020392 3.25853 4.14244 21.21061 0.014304 0.000933 0.020392 3.13369 8.12154 18.86628 0.010289 -0.039829 -0.029560 3.87286 1.66809 12.57470 -0.041111 -0.044015 0.004865 6.73893 3.17125 18.86628 0.010289 -0.039829 -0.029560 0.26762 6.61839 12.57470 -0.041111 -0.044015 0.004865 0.76736 2.35316 18.70614 0.030987 -0.009718 0.014438 6.43395 7.64854 12.39273 -0.001246 -0.007110 -0.016620 4.37259 7.30345 18.70614 0.030987 -0.009718 0.014438 2.82871 2.69824 12.39273 -0.001246 -0.007110 -0.016620 3.18948 8.77036 20.27234 0.001826 0.011001 0.034710 3.86951 0.62163 11.58259 -0.004807 0.001246 0.004634 6.79471 3.82006 20.27234 0.001826 0.011001 0.034710 0.26428 5.57193 11.58259 -0.004807 0.001246 0.004634 3.04494 9.16619 17.87363 -0.008040 0.043079 -0.038976 3.63281 1.02298 13.98830 0.000024 0.013141 -0.009062 6.65017 4.21589 17.87363 -0.008040 0.043079 -0.038976 0.02757 5.97328 13.98830 0.000024 0.013141 -0.009062 1.96526 7.19478 18.87610 -0.015387 -0.003955 -0.030723 5.21962 2.35129 12.68840 0.028217 0.013947 0.006037 5.57049 2.24449 18.87610 -0.015387 -0.003955 -0.030723 1.61438 7.30159 12.68840 0.028217 0.013947 0.006037 1.34056 0.78663 16.35544 -0.002554 0.000162 0.008399 5.38448 8.94068 14.33287 -0.029476 0.021744 0.064054 4.94579 5.73692 16.35544 -0.002554 0.000162 0.008399 1.77925 3.99038 14.33287 -0.029476 0.021744 0.064054 2.16836 4.92832 16.89777 -0.027757 -0.013749 -0.000180 4.84608 4.80013 13.65429 0.017674 0.024525 0.026356 5.77359 -0.02198 16.89777 -0.027757 -0.013749 -0.000180 1.24085 9.75043 13.65429 0.017674 0.024525 0.026356 0.53911 7.84095 15.78623 0.017896 0.034516 0.025704 6.61516 1.93792 14.74873 0.020982 -0.003554 -0.014261 4.14435 2.89065 15.78623 0.017896 0.034516 0.025704 3.00992 6.88822 14.74873 0.020982 -0.003554 -0.014261 1.13111 0.59835 20.58670 -0.023600 -0.001451 -0.049455 1.26673 7.92420 21.90451 -0.020321 0.007660 0.072975 4.73635 5.54864 20.58670 -0.023600 -0.001451 -0.049455 4.87197 2.97391 21.90451 -0.020321 0.007660 0.072975 1.65928 5.38004 20.76991 -0.071821 0.019299 -0.012784 1.96190 2.71312 22.09545 -0.017310 -0.003159 -0.004914 5.26451 0.42975 20.76991 -0.071821 0.019299 -0.012784 5.56713 7.66342 22.09545 -0.017310 -0.003159 -0.004914 3.39107 5.12294 23.12047 -0.016958 -0.001010 0.018246 3.19334 3.17237 19.47633 -0.007071 0.003105 -0.036592 6.99631 0.17265 23.12047 -0.016958 -0.001010 0.018246 6.79857 8.12267 19.47633 -0.007071 0.003105 -0.036592 1.07730 1.41354 17.05470 -0.027599 0.006211 0.006406 5.70665 8.42450 13.50372 -0.009757 -0.014190 -0.060722 4.68253 6.36383 17.05470 -0.027599 0.006211 0.006406 2.10142 3.47420 13.50372 -0.009757 -0.014190 -0.060722 1.98747 0.18548 16.77643 0.007997 -0.009038 0.006510 4.70404 9.63639 14.06150 0.019311 -0.016380 -0.027312 5.59270 5.13578 16.77643 0.007997 -0.009038 0.006510 1.09880 4.68609 14.06150 0.019311 -0.016380 -0.027312 1.41021 4.47144 16.48075 0.011458 -0.002725 -0.004320 5.72848 5.26135 13.74434 -0.026598 -0.019960 0.023377 5.01544 9.42173 16.48075 0.011458 -0.002725 -0.004320 2.12324 0.31105 13.74434 -0.026598 -0.019960 0.023377 1.84224 5.83248 17.07239 -0.035562 0.019386 -0.032132 4.98401 3.99293 13.08609 0.002529 0.008461 0.002970 5.44748 0.88219 17.07239 -0.035562 0.019386 -0.032132 1.37877 8.94323 13.08609 0.002529 0.008461 0.002970 1.50071 7.77334 15.56347 -0.018192 -0.005493 -0.007987 6.06961 2.05232 13.85619 -0.016224 -0.002337 0.002964 5.10594 2.82304 15.56347 -0.018192 -0.005493 -0.007987 2.46437 7.00262 13.85619 -0.016224 -0.002337 0.002964 0.17491 7.13066 15.14759 0.002538 -0.014805 0.014295 0.22311 2.46198 14.60151 0.008625 0.001798 0.000680 3.78014 2.18036 15.14759 0.002538 -0.014805 0.014295 3.82834 7.41227 14.60151 0.008625 0.001798 0.000680 0.93672 1.18312 19.77646 0.022882 0.031144 0.019018 1.16602 6.96728 21.67611 0.008470 -0.017052 0.026632 4.54196 6.13341 19.77646 0.022882 0.031144 0.019018 4.77126 2.01699 21.67611 0.008470 -0.017052 0.026632 1.94445 0.07008 20.34577 0.046469 -0.001944 -0.002891 2.07258 8.18282 21.36502 0.028504 0.018108 -0.016321 5.54969 5.02038 20.34577 0.046469 -0.001944 -0.002891 5.67781 3.23252 21.36502 0.028504 0.018108 -0.016321 0.85078 4.81373 20.54691 0.065279 0.018708 -0.040110 1.13494 2.99137 22.52448 0.016694 -0.000418 -0.011462 4.45601 -0.13656 20.54691 0.065279 0.018708 -0.040110 4.74018 7.94166 22.52448 0.016694 -0.000418 -0.011462 1.81645 5.97451 19.96643 -0.031565 0.004787 0.025546 1.69267 1.92390 21.53610 0.009103 -0.015085 0.012559 5.42168 1.02421 19.96643 -0.031565 0.004787 0.025546 5.29791 6.87420 21.53610 0.009103 -0.015085 0.012559 2.59822 5.38371 23.62264 0.027939 0.014160 0.002612 2.40434 3.11501 18.88910 0.040852 -0.026878 -0.010822 6.20346 0.43342 23.62264 0.027939 0.014160 0.002612 6.00958 8.06530 18.88910 0.040852 -0.026878 -0.010822 0.35384 -0.33651 23.72776 -0.015287 -0.030465 0.015149 0.39964 7.84103 18.98061 -0.008558 -0.005963 -0.015467 3.95908 4.61378 23.72776 -0.015287 -0.030465 0.015149 4.00488 2.89073 18.98061 -0.008558 -0.005963 -0.015467 ----------------------------------------------------------------------------------- total drift: 0.039450 -0.028091 -0.027793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5311426710 eV energy without entropy= -504.5142986434 energy(sigma->0) = -504.52272066 d Force = 0.4475463E-02[ 0.272E-02, 0.624E-02] d Energy = 0.4496346E-02-0.209E-04 d Force =-0.8238370E+01[-0.821E+01,-0.827E+01] d Ewald =-0.8238335E+01-0.347E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004496 1 .order -0.004475 -0.006236 -0.002715 (g-gl).g = 0.157E-01 g.g = 0.151E-01 gl.gl = 0.164E-01 g(Force) = 0.151E-01 g(Stress)= 0.000E+00 ortho =-0.254E-03 gamma = 0.95722 trial = 0.41859 opt step = 0.74148 (harmonic = 0.74148) maximal distance =0.01103189 next E = -504.532169 (d E = -0.00552) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1397044E-02 (-0.1401770E+00) number of electron 320.0000015 magnetization augmentation part 24.2793221 magnetization free energy = -0.499326526580E+03 energy without entropy= -0.499309140426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2680679E-02 (-0.2642807E-02) number of electron 320.0000015 magnetization augmentation part 24.2916534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 0.6935 free energy = -0.499329207259E+03 energy without entropy= -0.499314835652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.8728065E-03 (-0.1228242E-03) number of electron 320.0000015 magnetization augmentation part 24.2632906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6190 1.0186 0.2194 free energy = -0.499330080066E+03 energy without entropy= -0.499309614374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1289570E-02 (-0.6855055E-04) number of electron 320.0000015 magnetization augmentation part 24.2860027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 2.2017 0.9764 0.1880 free energy = -0.499328790496E+03 energy without entropy= -0.499312948820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3665534E-04 (-0.5884100E-04) number of electron 320.0000015 magnetization augmentation part 24.2812950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 2.2453 0.9346 0.6321 0.1874 free energy = -0.499328753840E+03 energy without entropy= -0.499311797627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2264350E-04 (-0.6743098E-04) number of electron 320.0000015 magnetization augmentation part 24.2818472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 2.2782 0.9382 0.9382 0.1863 0.2031 free energy = -0.499328776484E+03 energy without entropy= -0.499311930099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3114065E-04 (-0.2938959E-04) number of electron 320.0000015 magnetization augmentation part 24.2823986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 2.4495 1.1330 1.1330 0.7580 0.1888 0.1888 free energy = -0.499328745343E+03 energy without entropy= -0.499312004447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.9160030E-06 (-0.1204835E-05) number of electron 320.0000015 magnetization augmentation part 24.2823986 magnetization free energy = -0.499328744427E+03 energy without entropy= -0.499311944170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5366 2 -41.5366 3 -44.5008 4 -44.5008 5 -99.8654 6 -96.0232 7 -99.8654 8 -96.0230 9 -79.6156 10 -75.7195 11 -79.6156 12 -75.7195 13 -79.8572 14 -75.3324 15 -79.8572 16 -75.3325 17 -79.2038 18 -76.1547 19 -79.2038 20 -76.1547 21 -79.5763 22 -75.9787 23 -79.5763 24 -75.9787 25 -78.3763 26 -77.0494 27 -78.3763 28 -77.0494 29 -78.7190 30 -76.5255 31 -78.7190 32 -76.5255 33 -77.4301 34 -77.4114 35 -77.4301 36 -77.4114 37 -80.5500 38 -80.5688 39 -80.5500 40 -80.5688 41 -80.4740 42 -80.8249 43 -80.4740 44 -80.8249 45 -81.7458 46 -79.8283 47 -81.7458 48 -79.8283 49 -42.3158 50 -39.6612 51 -42.3158 52 -39.6613 53 -42.1166 54 -40.1023 55 -42.1166 56 -40.1023 57 -42.4151 58 -39.7738 59 -42.4151 60 -39.7738 61 -42.5097 62 -39.7414 63 -42.5097 64 -39.7414 65 -41.1130 66 -39.6472 67 -41.1131 68 -39.6472 69 -40.2010 70 -41.1666 71 -40.2010 72 -41.1666 73 -43.3379 74 -44.1271 75 -43.3379 76 -44.1271 77 -43.8378 78 -43.7698 79 -43.8378 80 -43.7698 81 -43.4937 82 -44.9153 83 -43.4937 84 -44.9153 85 -43.4460 86 -43.8269 87 -43.4460 88 -43.8269 89 -45.5714 90 -43.2278 91 -45.5714 92 -43.2278 93 -45.4715 94 -43.0919 95 -45.4715 96 -43.0919 E-fermi : -1.8497 XC(G=0): -4.3147 alpha+bet : -3.1374 Fermi energy: -1.8497126734 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3093 2.00000 2 -28.2929 2.00000 3 -26.4129 2.00000 4 -26.4060 2.00000 5 -25.6072 2.00000 6 -25.5645 2.00000 7 -25.3615 2.00000 8 -25.3365 2.00000 9 -25.2068 2.00000 10 -25.0375 2.00000 11 -24.9198 2.00000 12 -24.9096 2.00000 13 -24.4978 2.00000 14 -24.4922 2.00000 15 -24.4391 2.00000 16 -24.4193 2.00000 17 -24.1594 2.00000 18 -24.1367 2.00000 19 -24.1252 2.00000 20 -24.0974 2.00000 21 -23.9643 2.00000 22 -23.8517 2.00000 23 -23.4505 2.00000 24 -23.4371 2.00000 25 -23.1374 2.00000 26 -23.1225 2.00000 27 -22.1618 2.00000 28 -22.1499 2.00000 29 -21.8370 2.00000 30 -21.8322 2.00000 31 -21.5933 2.00000 32 -21.5071 2.00000 33 -21.2140 2.00000 34 -21.1212 2.00000 35 -20.3465 2.00000 36 -20.3112 2.00000 37 -20.2966 2.00000 38 -20.2602 2.00000 39 -20.1203 2.00000 40 -20.0323 2.00000 41 -14.6250 2.00000 42 -14.2835 2.00000 43 -14.2655 2.00000 44 -14.2039 2.00000 45 -13.6226 2.00000 46 -13.4574 2.00000 47 -13.2898 2.00000 48 -13.2283 2.00000 49 -13.1280 2.00000 50 -12.8348 2.00000 51 -12.7739 2.00000 52 -12.6614 2.00000 53 -12.5407 2.00000 54 -12.5142 2.00000 55 -11.8705 2.00000 56 -11.7066 2.00000 57 -11.5823 2.00000 58 -11.4578 2.00000 59 -11.3773 2.00000 60 -11.3422 2.00000 61 -11.2897 2.00000 62 -11.2721 2.00000 63 -11.1704 2.00000 64 -10.9898 2.00000 65 -10.8467 2.00000 66 -10.8327 2.00000 67 -10.6049 2.00000 68 -10.5976 2.00000 69 -10.4775 2.00000 70 -10.3424 2.00000 71 -10.1989 2.00000 72 -10.0800 2.00000 73 -10.0209 2.00000 74 -9.9627 2.00000 75 -9.9271 2.00000 76 -9.9077 2.00000 77 -9.8904 2.00000 78 -9.7580 2.00000 79 -9.6253 2.00000 80 -9.5810 2.00000 81 -9.5572 2.00000 82 -9.4544 2.00000 83 -9.4329 2.00000 84 -9.3671 2.00000 85 -9.1461 2.00000 86 -8.6803 2.00000 87 -8.6557 2.00000 88 -8.5254 2.00000 89 -8.5145 2.00000 90 -8.3855 2.00000 91 -8.3515 2.00000 92 -8.3045 2.00000 93 -8.2349 2.00000 94 -8.1898 2.00000 95 -8.1573 2.00000 96 -8.1393 2.00000 97 -8.0413 2.00000 98 -8.0207 2.00000 99 -7.9063 2.00000 100 -7.8157 2.00000 101 -7.7791 2.00000 102 -7.7424 2.00000 103 -7.7082 2.00000 104 -7.6993 2.00000 105 -7.6415 2.00000 106 -7.6403 2.00000 107 -7.6007 2.00000 108 -7.5678 2.00000 109 -7.5593 2.00000 110 -7.5358 2.00000 111 -7.4967 2.00000 112 -7.4889 2.00000 113 -7.4500 2.00000 114 -7.2618 2.00000 115 -7.0864 2.00000 116 -6.9420 2.00000 117 -6.8043 2.00000 118 -6.8006 2.00000 119 -6.7059 2.00000 120 -6.6907 2.00000 121 -6.6428 2.00000 122 -6.6230 2.00000 123 -6.5154 2.00000 124 -6.4099 2.00000 125 -6.2753 2.00000 126 -6.1065 2.00000 127 -6.0224 2.00000 128 -5.9952 2.00000 129 -5.9112 2.00000 130 -5.9112 2.00000 131 -5.8758 2.00000 132 -5.8060 2.00000 133 -5.5235 2.00000 134 -5.4476 2.00000 135 -5.2481 2.00000 136 -5.2321 2.00000 137 -4.9761 2.00000 138 -4.9242 2.00000 139 -4.8623 2.00000 140 -4.7088 2.00000 141 -4.5703 2.00000 142 -4.4320 2.00000 143 -4.4039 2.00000 144 -4.3253 2.00000 145 -4.2206 2.00000 146 -4.1777 2.00000 147 -3.9450 2.00000 148 -3.9075 2.00000 149 -3.7800 2.00000 150 -3.7799 2.00000 151 -3.6848 2.00000 152 -3.6806 2.00000 153 -3.4520 2.00000 154 -3.3972 2.00000 155 -2.4934 2.00000 156 -2.4062 2.00000 157 -2.2099 2.00000 158 -2.1258 2.00000 159 -1.9243 1.96506 160 -1.8930 1.77959 161 -1.8492 0.98878 162 -0.7341 0.00000 163 -0.0284 0.00000 164 -0.0141 0.00000 165 0.6703 0.00000 166 0.9783 0.00000 167 1.3725 0.00000 168 1.5681 0.00000 169 1.7016 0.00000 170 1.7411 0.00000 171 2.0557 0.00000 172 2.1296 0.00000 173 2.4118 0.00000 174 2.4705 0.00000 175 2.6302 0.00000 176 2.7336 0.00000 177 2.7384 0.00000 178 2.8246 0.00000 179 2.9663 0.00000 180 3.0651 0.00000 181 3.0756 0.00000 182 3.1228 0.00000 183 3.1689 0.00000 184 3.3537 0.00000 185 3.3549 0.00000 186 3.4637 0.00000 187 3.5379 0.00000 188 3.6018 0.00000 189 3.6547 0.00000 190 3.7875 0.00000 191 3.7924 0.00000 192 3.9987 0.00000 193 4.0053 0.00000 194 4.1813 0.00000 195 4.2165 0.00000 196 4.2282 0.00000 197 4.2444 0.00000 198 4.3852 0.00000 199 4.4652 0.00000 200 4.5109 0.00000 201 4.6276 0.00000 202 4.7546 0.00000 203 4.9076 0.00000 204 4.9503 0.00000 205 4.9898 0.00000 206 5.0013 0.00000 207 5.0953 0.00000 208 5.1822 0.00000 209 5.3034 0.00000 210 5.3389 0.00000 211 5.3515 0.00000 212 5.4057 0.00000 213 5.4976 0.00000 214 5.5536 0.00000 215 5.5892 0.00000 216 5.6564 0.00000 217 5.6776 0.00000 218 5.7108 0.00000 219 5.7680 0.00000 220 5.8130 0.00000 221 5.8311 0.00000 222 5.8781 0.00000 223 5.9466 0.00000 224 6.0239 0.00000 k-point 2 : 0.3333 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----------------------------------------------------------------------------------------------- 0.110E+02 0.516E+02 0.859E+02 -.102E-11 0.746E-12 -.266E-11 -.110E+02 -.516E+02 -.862E+02 -.681E-02 -.114E-01 0.258E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10391 -0.10031 15.10354 -0.005408 -0.010644 0.025242 3.50132 4.84999 15.10354 -0.005408 -0.010644 0.025242 6.86565 9.09201 21.21159 -0.000703 0.006307 0.004430 3.26042 4.14171 21.21159 -0.000703 0.006307 0.004430 3.13355 8.12246 18.86624 -0.008640 -0.065948 0.003295 3.87274 1.66785 12.57511 -0.027666 -0.078645 -0.012338 6.73878 3.17217 18.86624 -0.008640 -0.065948 0.003295 0.26750 6.61814 12.57511 -0.027666 -0.078645 -0.012338 0.76725 2.35410 18.70683 0.029342 -0.011448 0.014719 6.43302 7.64749 12.39305 0.014965 -0.013777 -0.018397 4.37249 7.30440 18.70683 0.029342 -0.011448 0.014719 2.82779 2.69720 12.39305 0.014965 -0.013777 -0.018397 3.19044 8.77362 20.27212 -0.009649 -0.006745 0.014146 3.86976 0.61992 11.58331 -0.009904 0.036638 0.035148 6.79567 3.82332 20.27212 -0.009649 -0.006745 0.014146 0.26453 5.57022 11.58331 -0.009904 0.036638 0.035148 3.04352 9.16513 17.87204 -0.012427 0.046694 -0.048080 3.63380 1.02302 13.98983 -0.007265 0.021037 -0.021626 6.64876 4.21484 17.87204 -0.012427 0.046694 -0.048080 0.02856 5.97331 13.98983 -0.007265 0.021037 -0.021626 1.96469 7.19463 18.87824 0.018124 0.020762 -0.034180 5.22016 2.35041 12.68830 0.005684 0.021710 -0.004013 5.56992 2.24433 18.87824 0.018124 0.020762 -0.034180 1.61493 7.30070 12.68830 0.005684 0.021710 -0.004013 1.33836 0.78673 16.35687 -0.005413 0.003729 -0.008221 5.38247 8.93922 14.33303 -0.011962 0.020654 0.088966 4.94359 5.73703 16.35687 -0.005413 0.003729 -0.008221 1.77724 3.98892 14.33303 -0.011962 0.020654 0.088966 2.16604 4.92982 16.89472 -0.068844 -0.011013 -0.007378 4.84579 4.79859 13.65597 0.043520 0.041037 0.018509 5.77128 -0.02047 16.89472 -0.068844 -0.011013 -0.007378 1.24056 9.74888 13.65597 0.043520 0.041037 0.018509 0.53948 7.84108 15.78762 0.052690 0.015391 -0.000923 6.61406 1.93746 14.74827 0.051743 0.002919 0.006523 4.14472 2.89078 15.78762 0.052690 0.015391 -0.000923 3.00883 6.88776 14.74827 0.051743 0.002919 0.006523 1.13162 0.59762 20.58828 -0.007248 0.008114 -0.094450 1.26660 7.92397 21.90553 0.018842 0.022733 0.054957 4.73686 5.54791 20.58828 -0.007248 0.008114 -0.094450 4.87184 2.97368 21.90553 0.018842 0.022733 0.054957 1.66243 5.38166 20.76949 -0.068004 0.050518 -0.061231 1.96140 2.71313 22.09344 -0.025566 0.045191 0.038855 5.26766 0.43136 20.76949 -0.068004 0.050518 -0.061231 5.56663 7.66343 22.09344 -0.025566 0.045191 0.038855 3.39398 5.11996 23.12068 -0.063453 0.014715 0.061085 3.19332 3.17371 19.47496 -0.023914 0.015417 -0.017271 6.99922 0.16966 23.12068 -0.063453 0.014715 0.061085 6.79856 8.12401 19.47496 -0.023914 0.015417 -0.017271 1.07581 1.41445 17.05536 -0.029356 0.010059 0.014198 5.70546 8.42426 13.50473 -0.008063 -0.026667 -0.078338 4.68105 6.36475 17.05536 -0.029356 0.010059 0.014198 2.10022 3.47396 13.50473 -0.008063 -0.026667 -0.078338 1.98598 0.18634 16.77696 0.017512 -0.017154 0.014660 4.70314 9.63514 14.06138 0.008618 -0.003002 -0.030325 5.59122 5.13663 16.77696 0.017512 -0.017154 0.014660 1.09790 4.68484 14.06138 0.008618 -0.003002 -0.030325 1.40796 4.46953 16.47946 0.044846 0.013085 0.007670 5.72829 5.26082 13.74470 -0.040879 -0.025938 0.025605 5.01319 9.41983 16.47946 0.044846 0.013085 0.007670 2.12306 0.31053 13.74470 -0.040879 -0.025938 0.025605 1.83618 5.83337 17.06760 -0.024881 0.006374 -0.035634 4.98383 3.99289 13.08611 0.002222 -0.001837 -0.000185 5.44142 0.88308 17.06760 -0.024881 0.006374 -0.035634 1.37859 8.94318 13.08611 0.002222 -0.001837 -0.000185 1.50249 7.77393 15.56621 -0.059634 -0.001829 -0.000842 6.06900 2.05252 13.85648 -0.023352 -0.001772 -0.012283 5.10772 2.82363 15.56621 -0.059634 -0.001829 -0.000842 2.46377 7.00281 13.85648 -0.023352 -0.001772 -0.012283 0.17734 7.13046 15.14655 0.006076 -0.002265 0.030534 0.22265 2.46166 14.60213 -0.007604 -0.006379 0.000368 3.78258 2.18016 15.14655 0.006076 -0.002265 0.030534 3.82789 7.41195 14.60213 -0.007604 -0.006379 0.000368 0.93748 1.18224 19.77669 0.025566 0.012973 0.050115 1.16677 6.96711 21.67799 0.006920 -0.035269 0.017814 4.54271 6.13253 19.77669 0.025566 0.012973 0.050115 4.77201 2.01681 21.67799 0.006920 -0.035269 0.017814 1.94610 0.06964 20.34722 0.029336 0.008181 0.004090 2.07290 8.18255 21.36506 0.005570 0.014194 0.001126 5.55133 5.01994 20.34722 0.029336 0.008181 0.004090 5.67813 3.23226 21.36506 0.005570 0.014194 0.001126 0.85368 4.81720 20.54448 0.062931 0.010581 -0.030628 1.13427 2.99109 22.52358 0.042752 -0.006627 -0.025787 4.45891 -0.13310 20.54448 0.062931 0.010581 -0.030628 4.73950 7.94139 22.52358 0.042752 -0.006627 -0.025787 1.82047 5.97718 19.96429 -0.036968 -0.021383 0.076082 1.69285 1.92424 21.53578 -0.003852 -0.054290 -0.015400 5.42571 1.02688 19.96429 -0.036968 -0.021383 0.076082 5.29809 6.87454 21.53578 -0.003852 -0.054290 -0.015400 2.60194 5.38851 23.62222 0.072781 -0.003550 -0.025694 2.40438 3.11659 18.88799 0.033278 -0.025605 -0.010174 6.20717 0.43822 23.62222 0.072781 -0.003550 -0.025694 6.00961 8.06689 18.88799 0.033278 -0.025605 -0.010174 0.35215 -0.34331 23.72932 -0.020267 -0.024729 0.011108 0.39821 7.84134 18.97913 0.017607 -0.012496 -0.025849 3.95738 4.60699 23.72932 -0.020267 -0.024729 0.011108 4.00345 2.89104 18.97913 0.017607 -0.012496 -0.025849 ----------------------------------------------------------------------------------- total drift: 0.020559 -0.021412 -0.021561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5321736620 eV energy without entropy= -504.5153734046 energy(sigma->0) = -504.52377353 d Force = 0.1009123E-02[-0.764E-04, 0.209E-02] d Energy = 0.1030991E-02-0.219E-04 d Force =-0.6317200E+01[-0.630E+01,-0.633E+01] d Ewald =-0.6317181E+01-0.184E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2799650E-03 (-0.2570928E+00) number of electron 320.0000014 magnetization augmentation part 24.2849608 magnetization free energy = -0.499328465378E+03 energy without entropy= -0.499312644830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5341053E-02 (-0.5095382E-02) number of electron 320.0000014 magnetization augmentation part 24.2670971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 0.8198 free energy = -0.499333806432E+03 energy without entropy= -0.499313915035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3815015E-02 (-0.4171644E-03) number of electron 320.0000014 magnetization augmentation part 24.3135629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7200 1.2068 0.2332 free energy = -0.499337621446E+03 energy without entropy= -0.499331751923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4995228E-02 (-0.1902761E-03) number of electron 320.0000014 magnetization augmentation part 24.2841842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0869 2.0366 0.9865 0.2377 free energy = -0.499332626219E+03 energy without entropy= -0.499316543643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9549941E-04 (-0.1257554E-03) number of electron 320.0000014 magnetization augmentation part 24.2779790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 2.1040 0.9762 0.2432 0.3928 free energy = -0.499332721718E+03 energy without entropy= -0.499315043773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2680839E-04 (-0.1521339E-03) number of electron 320.0000014 magnetization augmentation part 24.2798673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 2.2218 0.9115 0.9115 0.2405 0.1836 free energy = -0.499332694910E+03 energy without entropy= -0.499315445930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5883839E-04 (-0.3328790E-04) number of electron 320.0000014 magnetization augmentation part 24.2826019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 2.3909 1.2369 1.2369 0.8347 0.2407 0.1825 free energy = -0.499332636071E+03 energy without entropy= -0.499316070299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3724454E-06 (-0.1515415E-05) number of electron 320.0000014 magnetization augmentation part 24.2826019 magnetization free energy = -0.499332636444E+03 energy without entropy= -0.499315707942E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5287 2 -41.5287 3 -44.5052 4 -44.5052 5 -99.8609 6 -96.0193 7 -99.8609 8 -96.0192 9 -79.6138 10 -75.7162 11 -79.6138 12 -75.7159 13 -79.8463 14 -75.3414 15 -79.8463 16 -75.3419 17 -79.1863 18 -76.1501 19 -79.1863 20 -76.1502 21 -79.5813 22 -75.9609 23 -79.5813 24 -75.9611 25 -78.3654 26 -77.0386 27 -78.3654 28 -77.0387 29 -78.7056 30 -76.5298 31 -78.7056 32 -76.5298 33 -77.4233 34 -77.3929 35 -77.4233 36 -77.3929 37 -80.5471 38 -80.5759 39 -80.5471 40 -80.5759 41 -80.4716 42 -80.8250 43 -80.4716 44 -80.8250 45 -81.7524 46 -79.8255 47 -81.7524 48 -79.8255 49 -42.3029 50 -39.6322 51 -42.3029 52 -39.6323 53 -42.1002 54 -40.1004 55 -42.1002 56 -40.1004 57 -42.4164 58 -39.7982 59 -42.4164 60 -39.7982 61 -42.4932 62 -39.7342 63 -42.4932 64 -39.7341 65 -41.1192 66 -39.6271 67 -41.1193 68 -39.6270 69 -40.1787 70 -41.1575 71 -40.1788 72 -41.1575 73 -43.3517 74 -44.1199 75 -43.3517 76 -44.1199 77 -43.8158 78 -43.7588 79 -43.8158 80 -43.7588 81 -43.5164 82 -44.9359 83 -43.5164 84 -44.9359 85 -43.4444 86 -43.8206 87 -43.4444 88 -43.8206 89 -45.6046 90 -43.2396 91 -45.6046 92 -43.2396 93 -45.4707 94 -43.0892 95 -45.4707 96 -43.0892 E-fermi : -1.8498 XC(G=0): -4.3176 alpha+bet : -3.1374 Fermi energy: -1.8498394039 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2891 2.00000 2 -28.2725 2.00000 3 -26.4253 2.00000 4 -26.4186 2.00000 5 -25.6096 2.00000 6 -25.5681 2.00000 7 -25.3590 2.00000 8 -25.3363 2.00000 9 -25.2102 2.00000 10 -25.0370 2.00000 11 -24.9247 2.00000 12 -24.9119 2.00000 13 -24.4960 2.00000 14 -24.4905 2.00000 15 -24.4327 2.00000 16 -24.4130 2.00000 17 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-10.5983 2.00000 68 -10.5921 2.00000 69 -10.4788 2.00000 70 -10.3339 2.00000 71 -10.1969 2.00000 72 -10.0838 2.00000 73 -10.0035 2.00000 74 -9.9507 2.00000 75 -9.9251 2.00000 76 -9.9072 2.00000 77 -9.8928 2.00000 78 -9.7440 2.00000 79 -9.6114 2.00000 80 -9.5814 2.00000 81 -9.5561 2.00000 82 -9.4480 2.00000 83 -9.4305 2.00000 84 -9.3619 2.00000 85 -9.1441 2.00000 86 -8.6790 2.00000 87 -8.6523 2.00000 88 -8.5256 2.00000 89 -8.5148 2.00000 90 -8.3837 2.00000 91 -8.3454 2.00000 92 -8.2975 2.00000 93 -8.2282 2.00000 94 -8.1856 2.00000 95 -8.1515 2.00000 96 -8.1297 2.00000 97 -8.0338 2.00000 98 -8.0155 2.00000 99 -7.8965 2.00000 100 -7.8096 2.00000 101 -7.7741 2.00000 102 -7.7416 2.00000 103 -7.7019 2.00000 104 -7.6962 2.00000 105 -7.6370 2.00000 106 -7.6303 2.00000 107 -7.6034 2.00000 108 -7.5640 2.00000 109 -7.5564 2.00000 110 -7.5264 2.00000 111 -7.4928 2.00000 112 -7.4802 2.00000 113 -7.4429 2.00000 114 -7.2552 2.00000 115 -7.0795 2.00000 116 -6.9331 2.00000 117 -6.7961 2.00000 118 -6.7946 2.00000 119 -6.7010 2.00000 120 -6.6856 2.00000 121 -6.6345 2.00000 122 -6.6183 2.00000 123 -6.5166 2.00000 124 -6.4064 2.00000 125 -6.2665 2.00000 126 -6.1024 2.00000 127 -6.0186 2.00000 128 -5.9929 2.00000 129 -5.9015 2.00000 130 -5.9002 2.00000 131 -5.8669 2.00000 132 -5.7996 2.00000 133 -5.5101 2.00000 134 -5.4313 2.00000 135 -5.2375 2.00000 136 -5.2218 2.00000 137 -4.9701 2.00000 138 -4.9188 2.00000 139 -4.8525 2.00000 140 -4.6974 2.00000 141 -4.5584 2.00000 142 -4.4218 2.00000 143 -4.3957 2.00000 144 -4.3175 2.00000 145 -4.2124 2.00000 146 -4.1713 2.00000 147 -3.9406 2.00000 148 -3.9035 2.00000 149 -3.7777 2.00000 150 -3.7758 2.00000 151 -3.6798 2.00000 152 -3.6793 2.00000 153 -3.4531 2.00000 154 -3.3973 2.00000 155 -2.4842 2.00000 156 -2.3984 2.00000 157 -2.2152 2.00000 158 -2.1290 2.00000 159 -1.9242 1.96460 160 -1.8929 1.77676 161 -1.8499 1.00174 162 -0.7274 0.00000 163 -0.0280 0.00000 164 -0.0192 0.00000 165 0.6645 0.00000 166 0.9823 0.00000 167 1.3734 0.00000 168 1.5670 0.00000 169 1.7089 0.00000 170 1.7371 0.00000 171 2.0520 0.00000 172 2.1351 0.00000 173 2.4090 0.00000 174 2.4705 0.00000 175 2.6313 0.00000 176 2.7265 0.00000 177 2.7423 0.00000 178 2.8242 0.00000 179 2.9714 0.00000 180 3.0555 0.00000 181 3.0706 0.00000 182 3.1227 0.00000 183 3.1641 0.00000 184 3.3458 0.00000 185 3.3559 0.00000 186 3.4640 0.00000 187 3.5345 0.00000 188 3.5956 0.00000 189 3.6569 0.00000 190 3.7861 0.00000 191 3.7933 0.00000 192 4.0017 0.00000 193 4.0104 0.00000 194 4.1758 0.00000 195 4.2181 0.00000 196 4.2274 0.00000 197 4.2445 0.00000 198 4.3898 0.00000 199 4.4682 0.00000 200 4.5122 0.00000 201 4.6281 0.00000 202 4.7530 0.00000 203 4.9056 0.00000 204 4.9506 0.00000 205 4.9878 0.00000 206 4.9956 0.00000 207 5.0962 0.00000 208 5.1803 0.00000 209 5.3076 0.00000 210 5.3358 0.00000 211 5.3576 0.00000 212 5.4090 0.00000 213 5.4996 0.00000 214 5.5573 0.00000 215 5.5922 0.00000 216 5.6628 0.00000 217 5.6724 0.00000 218 5.7123 0.00000 219 5.7723 0.00000 220 5.8146 0.00000 221 5.8254 0.00000 222 5.8873 0.00000 223 5.9483 0.00000 224 6.0256 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2828 2.00000 2 -28.2745 2.00000 3 -26.4235 2.00000 4 -26.4201 2.00000 5 -25.5997 2.00000 6 -25.5790 2.00000 7 -25.3560 2.00000 8 -25.3449 2.00000 9 -25.1695 2.00000 10 -25.0785 2.00000 11 -24.9364 2.00000 12 -24.9287 2.00000 13 -24.5432 2.00000 14 -24.5352 2.00000 15 -24.4271 2.00000 16 -24.4172 2.00000 17 -24.1751 2.00000 18 -24.1686 2.00000 19 -24.0273 2.00000 20 -24.0059 2.00000 21 -23.9020 2.00000 22 -23.8364 2.00000 23 -23.4416 2.00000 24 -23.4350 2.00000 25 -23.1178 2.00000 26 -23.1100 2.00000 27 -22.1478 2.00000 28 -22.1415 2.00000 29 -21.8476 2.00000 30 -21.8435 2.00000 31 -21.5382 2.00000 32 -21.4933 2.00000 33 -21.1930 2.00000 34 -21.1515 2.00000 35 -20.3331 2.00000 36 -20.3212 2.00000 37 -20.2886 2.00000 38 -20.2692 2.00000 39 -20.0893 2.00000 40 -20.0427 2.00000 41 -14.6049 2.00000 42 -14.4250 2.00000 43 -14.2972 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0.827E+01 -.633E+01 0.222E+01 0.382E+01 -.271E-03 0.327E-04 -.449E-02 ----------------------------------------------------------------------------------------------- 0.112E+02 0.503E+02 0.875E+02 0.497E-13 -.487E-12 0.393E-11 -.112E+02 -.503E+02 -.863E+02 -.375E-03 -.855E-02 -.127E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10362 -0.10050 15.10363 -0.029838 -0.009200 0.033668 3.50161 4.84980 15.10363 -0.029838 -0.009200 0.033668 6.86811 9.09120 21.21297 -0.022436 0.011575 -0.020464 3.26288 4.14091 21.21297 -0.022436 0.011575 -0.020464 3.13316 8.12214 18.86627 0.004180 0.066142 -0.046114 3.87193 1.66569 12.57537 0.034135 0.038663 0.063633 6.73840 3.17184 18.86627 0.004180 0.066142 -0.046114 0.26670 6.61599 12.57537 0.034135 0.038663 0.063633 0.76780 2.35508 18.70808 0.007405 -0.006467 0.011162 6.43216 7.64580 12.39304 0.019141 -0.015976 -0.015702 4.37304 7.30538 18.70808 0.007405 -0.006467 0.011162 2.82693 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17.05654 -0.022233 -0.005193 0.002796 5.70370 8.42332 13.50424 -0.020557 -0.005501 -0.015077 4.67841 6.36618 17.05654 -0.022233 -0.005193 0.002796 2.09846 3.47303 13.50424 -0.020557 -0.005501 -0.015077 1.98444 0.18706 16.77799 0.004321 -0.005174 0.012695 4.70216 9.63343 14.06051 -0.002392 0.013579 -0.016134 5.58968 5.13736 16.77799 0.004321 -0.005174 0.012695 1.09693 4.68313 14.06051 -0.002392 0.013579 -0.016134 1.40605 4.46734 16.47795 -0.002726 -0.016571 -0.023503 5.72710 5.25954 13.74577 0.010778 0.003719 0.034911 5.01128 9.41763 16.47795 -0.002726 -0.016571 -0.023503 2.12186 0.30924 13.74577 0.010778 0.003719 0.034911 1.82765 5.83469 17.06048 -0.014893 -0.012873 -0.042582 4.98364 3.99279 13.08614 -0.000118 0.006551 0.013989 5.43288 0.88439 17.06048 -0.014893 -0.012873 -0.042582 1.37841 8.94308 13.08614 -0.000118 0.006551 0.013989 1.50343 7.77465 15.56978 -0.011268 0.000431 -0.012015 6.06767 2.05273 13.85657 -0.020365 -0.000578 -0.017093 5.10867 2.82436 15.56978 -0.011268 0.000431 -0.012015 2.46243 7.00303 13.85657 -0.020365 -0.000578 -0.017093 0.18068 7.13014 15.14590 0.012586 0.022658 0.054677 0.22188 2.46108 14.60296 0.014732 0.010338 -0.007615 3.78591 2.17985 15.14590 0.012586 0.022658 0.054677 3.82712 7.41138 14.60296 0.014732 0.010338 -0.007615 0.93907 1.18139 19.77818 0.018171 0.027599 0.016743 1.16792 6.96605 21.68087 0.009706 0.002498 0.021383 4.54430 6.13168 19.77818 0.018171 0.027599 0.016743 4.77315 2.01576 21.68087 0.009706 0.002498 0.021383 1.94894 0.06925 20.34922 0.005561 0.021563 0.002772 2.07345 8.18254 21.36514 -0.027358 0.008980 0.028503 5.55418 5.01954 20.34922 0.005561 0.021563 0.002772 5.67868 3.23224 21.36514 -0.027358 0.008980 0.028503 0.85895 4.82200 20.54058 -0.001601 -0.032798 -0.037272 1.13438 2.99057 22.52180 -0.023366 0.019260 0.007805 4.46419 -0.12830 20.54058 -0.001601 -0.032798 -0.037272 4.73961 7.94087 22.52180 -0.023366 0.019260 0.007805 1.82490 5.98019 19.96327 -0.034517 -0.003065 0.055718 1.69300 1.92342 21.53500 -0.000637 -0.036714 -0.004682 5.43013 1.02989 19.96327 -0.034517 -0.003065 0.055718 5.29824 6.87372 21.53500 -0.000637 -0.036714 -0.004682 2.60850 5.39474 23.62107 -0.008418 0.020723 0.030760 2.40520 3.11807 18.88629 -0.017396 -0.023988 -0.036470 6.21374 0.44444 23.62107 -0.008418 0.020723 0.030760 6.01044 8.06836 18.88629 -0.017396 -0.023988 -0.036470 0.34945 -0.35280 23.73163 -0.041112 -0.004613 -0.004160 0.39675 7.84145 18.97657 0.016653 -0.006140 -0.015925 3.95469 4.59750 23.73163 -0.041112 -0.004613 -0.004160 4.00198 2.89116 18.97657 0.016653 -0.006140 -0.015925 ----------------------------------------------------------------------------------- total drift: 0.006779 -0.027717 -0.047090 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5358119051 eV energy without entropy= -504.5188834032 energy(sigma->0) = -504.52734765 d Force = 0.3578922E-02[ 0.604E-03, 0.655E-02] d Energy = 0.3638243E-02-0.593E-04 d Force =-0.9910154E+01[-0.989E+01,-0.993E+01] d Ewald =-0.9910172E+01 0.186E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003638 1 .order -0.003579 -0.006554 -0.000604 (g-gl).g = 0.133E-01 g.g = 0.138E-01 gl.gl = 0.151E-01 g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho =-0.237E-03 gamma = 0.87689 trial = 0.48317 opt step = 0.52921 (harmonic = 0.53223) maximal distance =0.00719276 next E = -504.535841 (d E = -0.00367) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2336461E-04 (-0.2347943E-02) number of electron 320.0000014 magnetization augmentation part 24.2830495 magnetization free energy = -0.499332659436E+03 energy without entropy= -0.499316190766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1038384E-03 (-0.5006958E-04) number of electron 320.0000014 magnetization augmentation part 24.2777169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3722 0.3722 free energy = -0.499332763274E+03 energy without entropy= -0.499314996433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4274890E-04 (-0.5940591E-05) number of electron 320.0000014 magnetization augmentation part 24.2846174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6784 1.1695 0.1872 free energy = -0.499332720525E+03 energy without entropy= -0.499316665905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2459173E-04 (-0.1205547E-05) number of electron 320.0000014 magnetization augmentation part 24.2821147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0794 2.0611 0.9900 0.1870 free energy = -0.499332695934E+03 energy without entropy= -0.499315977203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3146051E-06 (-0.7755386E-06) number of electron 320.0000014 magnetization augmentation part 24.2821147 magnetization free energy = -0.499332696248E+03 energy without entropy= -0.499315996885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5272 2 -41.5272 3 -44.5047 4 -44.5047 5 -99.8597 6 -96.0200 7 -99.8597 8 -96.0200 9 -79.6126 10 -75.7165 11 -79.6126 12 -75.7164 13 -79.8443 14 -75.3433 15 -79.8443 16 -75.3434 17 -79.1833 18 -76.1502 19 -79.1833 20 -76.1502 21 -79.5806 22 -75.9596 23 -79.5806 24 -75.9597 25 -78.3632 26 -77.0374 27 -78.3632 28 -77.0374 29 -78.7041 30 -76.5305 31 -78.7041 32 -76.5305 33 -77.4222 34 -77.3908 35 -77.4222 36 -77.3908 37 -80.5457 38 -80.5756 39 -80.5457 40 -80.5756 41 -80.4706 42 -80.8245 43 -80.4706 44 -80.8245 45 -81.7527 46 -79.8246 47 -81.7527 48 -79.8246 49 -42.3006 50 -39.6296 51 -42.3006 52 -39.6296 53 -42.0974 54 -40.1001 55 -42.0974 56 -40.1001 57 -42.4157 58 -39.8007 59 -42.4157 60 -39.8007 61 -42.4906 62 -39.7338 63 -42.4906 64 -39.7338 65 -41.1193 66 -39.6250 67 -41.1193 68 -39.6250 69 -40.1761 70 -41.1561 71 -40.1761 72 -41.1561 73 -43.3520 74 -44.1183 75 -43.3520 76 -44.1183 77 -43.8126 78 -43.7568 79 -43.8126 80 -43.7568 81 -43.5174 82 -44.9368 83 -43.5174 84 -44.9368 85 -43.4434 86 -43.8191 87 -43.4434 88 -43.8191 89 -45.6068 90 -43.2399 91 -45.6068 92 -43.2399 93 -45.4700 94 -43.0880 95 -45.4700 96 -43.0880 E-fermi : -1.8503 XC(G=0): -4.3194 alpha+bet : -3.1374 Fermi energy: -1.8502806966 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2862 2.00000 2 -28.2696 2.00000 3 -26.4259 2.00000 4 -26.4192 2.00000 5 -25.6090 2.00000 6 -25.5676 2.00000 7 -25.3578 2.00000 8 -25.3354 2.00000 9 -25.2096 2.00000 10 -25.0359 2.00000 11 -24.9242 2.00000 12 -24.9112 2.00000 13 -24.4950 2.00000 14 -24.4894 2.00000 15 -24.4329 2.00000 16 -24.4133 2.00000 17 -24.1331 2.00000 18 -24.1249 2.00000 19 -24.1156 2.00000 20 -24.0968 2.00000 21 -23.9431 2.00000 22 -23.8358 2.00000 23 -23.4399 2.00000 24 -23.4268 2.00000 25 -23.1205 2.00000 26 -23.1053 2.00000 27 -22.1518 2.00000 28 -22.1401 2.00000 29 -21.8225 2.00000 30 -21.8182 2.00000 31 -21.5778 2.00000 32 -21.4905 2.00000 33 -21.2192 2.00000 34 -21.1304 2.00000 35 -20.3515 2.00000 36 -20.3261 2.00000 37 -20.2765 2.00000 38 -20.2412 2.00000 39 -20.1220 2.00000 40 -20.0263 2.00000 41 -14.6245 2.00000 42 -14.3044 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2.00000 94 -8.1844 2.00000 95 -8.1508 2.00000 96 -8.1282 2.00000 97 -8.0325 2.00000 98 -8.0140 2.00000 99 -7.8947 2.00000 100 -7.8082 2.00000 101 -7.7730 2.00000 102 -7.7406 2.00000 103 -7.7011 2.00000 104 -7.6950 2.00000 105 -7.6358 2.00000 106 -7.6283 2.00000 107 -7.6028 2.00000 108 -7.5627 2.00000 109 -7.5552 2.00000 110 -7.5246 2.00000 111 -7.4915 2.00000 112 -7.4785 2.00000 113 -7.4417 2.00000 114 -7.2541 2.00000 115 -7.0790 2.00000 116 -6.9319 2.00000 117 -6.7954 2.00000 118 -6.7934 2.00000 119 -6.7006 2.00000 120 -6.6851 2.00000 121 -6.6333 2.00000 122 -6.6171 2.00000 123 -6.5168 2.00000 124 -6.4062 2.00000 125 -6.2655 2.00000 126 -6.1010 2.00000 127 -6.0181 2.00000 128 -5.9916 2.00000 129 -5.8995 2.00000 130 -5.8982 2.00000 131 -5.8650 2.00000 132 -5.7979 2.00000 133 -5.5083 2.00000 134 -5.4291 2.00000 135 -5.2355 2.00000 136 -5.2198 2.00000 137 -4.9692 2.00000 138 -4.9179 2.00000 139 -4.8513 2.00000 140 -4.6960 2.00000 141 -4.5571 2.00000 142 -4.4207 2.00000 143 -4.3951 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195 4.2183 0.00000 196 4.2272 0.00000 197 4.2451 0.00000 198 4.3884 0.00000 199 4.4653 0.00000 200 4.5099 0.00000 201 4.6277 0.00000 202 4.7533 0.00000 203 4.9060 0.00000 204 4.9504 0.00000 205 4.9860 0.00000 206 4.9951 0.00000 207 5.0970 0.00000 208 5.1793 0.00000 209 5.3083 0.00000 210 5.3337 0.00000 211 5.3590 0.00000 212 5.4093 0.00000 213 5.4973 0.00000 214 5.5578 0.00000 215 5.5924 0.00000 216 5.6629 0.00000 217 5.6713 0.00000 218 5.7122 0.00000 219 5.7730 0.00000 220 5.8152 0.00000 221 5.8246 0.00000 222 5.8882 0.00000 223 5.9476 0.00000 224 6.0244 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2799 2.00000 2 -28.2715 2.00000 3 -26.4241 2.00000 4 -26.4207 2.00000 5 -25.5992 2.00000 6 -25.5785 2.00000 7 -25.3549 2.00000 8 -25.3439 2.00000 9 -25.1687 2.00000 10 -25.0776 2.00000 11 -24.9358 2.00000 12 -24.9280 2.00000 13 -24.5425 2.00000 14 -24.5345 2.00000 15 -24.4274 2.00000 16 -24.4175 2.00000 17 -24.1720 2.00000 18 -24.1654 2.00000 19 -24.0257 2.00000 20 -24.0044 2.00000 21 -23.8998 2.00000 22 -23.8343 2.00000 23 -23.4401 2.00000 24 -23.4335 2.00000 25 -23.1153 2.00000 26 -23.1075 2.00000 27 -22.1465 2.00000 28 -22.1402 2.00000 29 -21.8459 2.00000 30 -21.8419 2.00000 31 -21.5367 2.00000 32 -21.4918 2.00000 33 -21.1938 2.00000 34 -21.1525 2.00000 35 -20.3344 2.00000 36 -20.3232 2.00000 37 -20.2879 2.00000 38 -20.2682 2.00000 39 -20.0895 2.00000 40 -20.0426 2.00000 41 -14.6039 2.00000 42 -14.4239 2.00000 43 -14.2986 2.00000 44 -14.2915 2.00000 45 -13.6143 2.00000 46 -13.5190 2.00000 47 -13.2870 2.00000 48 -13.2370 2.00000 49 -12.9864 2.00000 50 -12.9852 2.00000 51 -12.8648 2.00000 52 -12.7321 2.00000 53 -12.5003 2.00000 54 -12.3613 2.00000 55 -11.8266 2.00000 56 -11.7816 2.00000 57 -11.4888 2.00000 58 -11.4563 2.00000 59 -11.2990 2.00000 60 -11.2758 2.00000 61 -11.1700 2.00000 62 -11.1646 2.00000 63 -11.0623 2.00000 64 -10.9476 2.00000 65 -10.8198 2.00000 66 -10.7281 2.00000 67 -10.7055 2.00000 68 -10.6200 2.00000 69 -10.5009 2.00000 70 -10.4112 2.00000 71 -10.1574 2.00000 72 -10.0610 2.00000 73 -9.9760 2.00000 74 -9.9533 2.00000 75 -9.9361 2.00000 76 -9.8832 2.00000 77 -9.7868 2.00000 78 -9.7652 2.00000 79 -9.6887 2.00000 80 -9.6294 2.00000 81 -9.5302 2.00000 82 -9.4418 2.00000 83 -9.4183 2.00000 84 -9.3328 2.00000 85 -9.1055 2.00000 86 -8.8185 2.00000 87 -8.6375 2.00000 88 -8.5380 2.00000 89 -8.5054 2.00000 90 -8.4049 2.00000 91 -8.3565 2.00000 92 -8.3201 2.00000 93 -8.2153 2.00000 94 -8.1853 2.00000 95 -8.0912 2.00000 96 -8.0728 2.00000 97 -7.9932 2.00000 98 -7.9779 2.00000 99 -7.9423 2.00000 100 -7.9031 2.00000 101 -7.8338 2.00000 102 -7.8149 2.00000 103 -7.7648 2.00000 104 -7.7236 2.00000 105 -7.6905 2.00000 106 -7.6141 2.00000 107 -7.5949 2.00000 108 -7.5457 2.00000 109 -7.5333 2.00000 110 -7.5089 2.00000 111 -7.4596 2.00000 112 -7.4578 2.00000 113 -7.4298 2.00000 114 -7.3598 2.00000 115 -7.0004 2.00000 116 -6.9626 2.00000 117 -6.7945 2.00000 118 -6.7801 2.00000 119 -6.6871 2.00000 120 -6.6603 2.00000 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-0.014948 3.95443 4.59659 23.73185 -0.044637 -0.001802 -0.007044 4.00185 2.89117 18.97633 0.016494 -0.005568 -0.014948 ----------------------------------------------------------------------------------- total drift: 0.014894 -0.030248 -0.047384 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5358477186 eV energy without entropy= -504.5191483556 energy(sigma->0) = -504.52749804 d Force = 0.3464040E-04[ 0.117E-04, 0.576E-04] d Energy = 0.3581348E-04-0.117E-05 d Force =-0.9421076E+00[-0.942E+00,-0.942E+00] d Ewald =-0.9421078E+00 0.205E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9680389E-03 (-0.1694717E+00) number of electron 320.0000015 magnetization augmentation part 24.2822380 magnetization free energy = -0.499333663973E+03 energy without entropy= -0.499316273227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3279647E-02 (-0.3357232E-02) number of electron 320.0000015 magnetization augmentation part 24.2936148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 0.9113 free energy = -0.499336943620E+03 energy without entropy= -0.499322878104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2771642E-02 (-0.2664935E-03) number of electron 320.0000015 magnetization augmentation part 24.2549200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 1.1684 0.2120 free energy = -0.499339715261E+03 energy without entropy= -0.499318358507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3362843E-02 (-0.2208817E-03) number of electron 320.0000015 magnetization augmentation part 24.2866296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9956 1.8208 0.9689 0.1971 free energy = -0.499336352419E+03 energy without entropy= -0.499320098835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4064333E-03 (-0.4750418E-03) number of electron 320.0000015 magnetization augmentation part 24.2849637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 2.0527 0.9971 0.2225 0.1906 free energy = -0.499336758852E+03 energy without entropy= -0.499320286390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4187379E-03 (-0.2600842E-03) number of electron 320.0000015 magnetization augmentation part 24.2849082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 2.1204 1.0050 1.0050 0.1888 0.2166 free energy = -0.499336340114E+03 energy without entropy= -0.499319599514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1804288E-05 (-0.6217081E-05) number of electron 320.0000015 magnetization augmentation part 24.2849082 magnetization free energy = -0.499336338310E+03 energy without entropy= -0.499319658896E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5340 2 -41.5340 3 -44.5075 4 -44.5075 5 -99.8533 6 -96.0232 7 -99.8533 8 -96.0229 9 -79.6007 10 -75.7168 11 -79.6007 12 -75.7162 13 -79.8320 14 -75.3329 15 -79.8320 16 -75.3337 17 -79.1981 18 -76.1646 19 -79.1981 20 -76.1643 21 -79.5656 22 -75.9714 23 -79.5656 24 -75.9718 25 -78.3655 26 -77.0435 27 -78.3655 28 -77.0435 29 -78.7052 30 -76.5419 31 -78.7052 32 -76.5420 33 -77.4363 34 -77.3898 35 -77.4364 36 -77.3897 37 -80.5437 38 -80.5769 39 -80.5438 40 -80.5769 41 -80.4705 42 -80.8211 43 -80.4705 44 -80.8211 45 -81.7517 46 -79.8185 47 -81.7517 48 -79.8185 49 -42.2999 50 -39.6254 51 -42.2999 52 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0.012360 0.002213 0.018957 5.43301 1.03238 19.96368 -0.016528 0.054552 -0.016480 5.29835 6.87220 21.53426 0.012360 0.002213 0.018957 2.61366 5.40047 23.62094 -0.001671 0.016597 0.029715 2.40536 3.11874 18.88394 -0.000489 -0.018466 -0.002902 6.21890 0.45018 23.62094 -0.001671 0.016597 0.029715 6.01059 8.06903 18.88394 -0.000489 -0.018466 -0.002902 0.34614 -0.36078 23.73340 -0.005423 -0.037344 0.039669 0.39592 7.84142 18.97408 0.019310 0.001472 0.001145 3.95137 4.58952 23.73340 -0.005423 -0.037344 0.039669 4.00115 2.89112 18.97408 0.019310 0.001472 0.001145 ----------------------------------------------------------------------------------- total drift: 0.023570 -0.041549 -0.048322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5389913378 eV energy without entropy= -504.5223119243 energy(sigma->0) = -504.53065163 d Force = 0.3094177E-02[ 0.972E-03, 0.522E-02] d Energy = 0.3143619E-02-0.494E-04 d Force =-0.1213292E+02[-0.121E+02,-0.121E+02] d Ewald =-0.1213293E+02 0.846E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003144 1 .order -0.003094 -0.005216 -0.000972 (g-gl).g = 0.100E-01 g.g = 0.104E-01 gl.gl = 0.138E-01 g(Force) = 0.104E-01 g(Stress)= 0.000E+00 ortho = 0.254E-03 gamma = 0.72699 trial = 0.49238 opt step = 0.59632 (harmonic = 0.60512) maximal distance =0.00623193 next E = -504.539094 (d E = -0.00325) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.8410546E-04 (-0.7571707E-02) number of electron 320.0000016 magnetization augmentation part 24.2846201 magnetization free energy = -0.499336424220E+03 energy without entropy= -0.499319499119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1586543E-03 (-0.1534281E-03) number of electron 320.0000016 magnetization augmentation part 24.2875253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 0.8515 free energy = -0.499336582874E+03 energy without entropy= -0.499320464709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1485864E-03 (-0.1456613E-04) number of electron 320.0000016 magnetization augmentation part 24.2779108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 1.1701 0.1925 free energy = -0.499336731460E+03 energy without entropy= -0.499318314149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1820277E-03 (-0.8720140E-05) number of electron 320.0000016 magnetization augmentation part 24.2855480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 2.0671 0.9884 0.1846 free energy = -0.499336549433E+03 energy without entropy= -0.499319884599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3664642E-05 (-0.5875906E-05) number of electron 320.0000016 magnetization augmentation part 24.2855480 magnetization free energy = -0.499336553097E+03 energy without entropy= -0.499319770556E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5364 2 -41.5363 3 -44.5081 4 -44.5081 5 -99.8519 6 -96.0228 7 -99.8519 8 -96.0235 9 -79.5982 10 -75.7179 11 -79.5982 12 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-.433E-04 0.358E-03 0.382E+02 0.125E+01 -.313E+01 -.446E+02 -.174E+01 -.163E+01 0.647E+01 0.459E+00 0.474E+01 -.680E-04 0.301E-04 -.110E-02 -.498E+02 0.404E+02 -.237E+03 0.548E+02 -.450E+02 0.242E+03 -.494E+01 0.454E+01 -.506E+01 0.106E-03 0.633E-04 -.309E-04 -.328E+02 0.180E+02 -.120E+02 0.391E+02 -.202E+02 0.813E+01 -.631E+01 0.224E+01 0.383E+01 0.129E-03 0.128E-04 -.103E-02 -.498E+02 0.404E+02 -.237E+03 0.548E+02 -.450E+02 0.242E+03 -.494E+01 0.454E+01 -.506E+01 0.106E-03 0.534E-04 -.326E-04 -.328E+02 0.180E+02 -.120E+02 0.391E+02 -.202E+02 0.813E+01 -.631E+01 0.224E+01 0.383E+01 0.131E-03 -.976E-04 -.131E-02 ----------------------------------------------------------------------------------------------- 0.108E+02 0.506E+02 0.869E+02 -.973E-12 -.949E-12 -.262E-11 -.108E+02 -.507E+02 -.868E+02 0.451E-02 0.127E-02 -.925E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10427 -0.10094 15.10472 -0.038533 -0.004546 0.033607 3.50097 4.84936 15.10472 -0.038533 -0.004546 0.033607 6.86986 9.09073 21.21366 -0.027785 0.018255 -0.034664 3.26462 4.14044 21.21366 -0.027785 0.018255 -0.034664 3.13293 8.12407 18.86485 0.020505 -0.073373 0.081671 3.87229 1.66493 12.57755 -0.007402 -0.035380 -0.074626 6.73817 3.17378 18.86485 0.020505 -0.073373 0.081671 0.26705 6.61522 12.57755 -0.007402 -0.035380 -0.074626 0.76851 2.35588 18.70965 -0.024034 0.031067 -0.006540 6.43193 7.64359 12.39261 0.002922 0.008218 -0.002663 4.37375 7.30618 18.70965 -0.024034 0.031067 -0.006540 2.82670 2.69330 12.39261 0.002922 0.008218 -0.002663 3.19159 8.78052 20.27126 -0.013490 -0.039579 -0.053263 3.86953 0.61625 11.58623 -0.005007 0.027642 0.054517 6.79683 3.83023 20.27126 -0.013490 -0.039579 -0.053263 0.26430 5.56654 11.58623 -0.005007 0.027642 0.054517 3.03934 9.16299 17.86711 0.005484 0.047750 -0.040860 3.63549 1.02469 13.99200 -0.014056 -0.005149 0.016644 6.64457 4.21269 17.86711 0.005484 0.047750 -0.040860 0.03025 5.97499 13.99200 -0.014056 -0.005149 0.016644 1.96476 7.19564 18.88117 0.036465 0.034163 -0.052552 5.22012 2.34916 12.68743 -0.007734 0.018947 0.008018 5.57000 2.24534 18.88117 0.036465 0.034163 -0.052552 1.61488 7.29946 12.68743 -0.007734 0.018947 0.008018 1.33234 0.78748 16.36035 0.027360 -0.010982 0.011690 5.37776 8.93508 14.33757 0.007639 -0.016924 -0.074903 4.93758 5.73777 16.36035 0.027360 -0.010982 0.011690 1.77252 3.98478 14.33757 0.007639 -0.016924 -0.074903 2.15608 4.93452 16.88756 -0.000667 -0.031818 0.029672 4.84694 4.79615 13.66072 -0.026107 -0.012116 -0.012083 5.76132 -0.01577 16.88756 -0.000667 -0.031818 0.029672 1.24170 9.74645 13.66072 -0.026107 -0.012116 -0.012083 0.54241 7.84149 15.79057 -0.032616 0.001534 0.011461 6.61437 1.93592 14.74804 -0.019366 -0.014911 -0.017644 4.14765 2.89120 15.79057 -0.032616 0.001534 0.011461 3.00913 6.88622 14.74804 -0.019366 -0.014911 -0.017644 1.13356 0.59537 20.58648 0.014550 -0.028265 0.027437 1.26917 7.92388 21.91080 0.025800 -0.030745 0.022057 4.73879 5.54566 20.58648 0.014550 -0.028265 0.027437 4.87441 2.97359 21.91080 0.025800 -0.030745 0.022057 1.66774 5.39007 20.76548 -0.013932 -0.036393 0.097519 1.96033 2.71514 22.08982 -0.003921 -0.043300 -0.014889 5.27297 0.43977 20.76548 -0.013932 -0.036393 0.097519 5.56556 7.66544 22.08982 -0.003921 -0.043300 -0.014889 3.39997 5.11189 23.12462 -0.013895 0.019231 -0.038629 3.19322 3.17854 19.47117 0.009317 0.006796 -0.035336 7.00521 0.16159 23.12462 -0.013895 0.019231 -0.038629 6.79845 8.12884 19.47117 0.009317 0.006796 -0.035336 1.06994 1.41712 17.05777 -0.018937 -0.011272 0.005726 5.70133 8.42229 13.50348 -0.017802 -0.000451 0.025519 4.67518 6.36742 17.05777 -0.018937 -0.011272 0.005726 2.09609 3.47200 13.50348 -0.017802 -0.000451 0.025519 1.98300 0.18766 16.77937 -0.023895 0.023746 0.001275 4.70110 9.63216 14.05923 0.031047 -0.017768 0.017835 5.58824 5.13796 16.77937 -0.023895 0.023746 0.001275 1.09587 4.68186 14.05923 0.031047 -0.017768 0.017835 1.40395 4.46461 16.47569 -0.002905 -0.014694 -0.026621 5.72636 5.25844 13.74786 0.034246 0.016918 0.031940 5.00918 9.41490 16.47569 -0.002905 -0.014694 -0.026621 2.12112 0.30815 13.74786 0.034246 0.016918 0.031940 1.81878 5.83556 17.05217 -0.038959 0.057936 -0.028692 4.98345 3.99289 13.08661 0.003249 -0.000181 0.008553 5.42401 0.88527 17.05217 -0.038959 0.057936 -0.028692 1.37821 8.94318 13.08661 0.003249 -0.000181 0.008553 1.50418 7.77539 15.57295 0.030139 0.002330 -0.021138 6.06577 2.05293 13.85617 0.008521 -0.003746 0.014078 5.10941 2.82510 15.57295 0.030139 0.002330 -0.021138 2.46053 7.00323 13.85617 0.008521 -0.003746 0.014078 0.18437 7.13056 15.14690 -0.010630 0.003126 0.036936 0.22160 2.46086 14.60355 0.026854 0.017104 -0.013245 3.78960 2.18026 15.14690 -0.010630 0.003126 0.036936 3.82683 7.41115 14.60355 0.026854 0.017104 -0.013245 0.94114 1.18138 19.78004 0.007749 0.052278 -0.039997 1.16934 6.96519 21.68435 0.017063 0.019334 0.014675 4.54638 6.13167 19.78004 0.007749 0.052278 -0.039997 4.77457 2.01489 21.68435 0.017063 0.019334 0.014675 1.95185 0.06952 20.35127 0.028156 0.003780 -0.019070 2.07311 8.18277 21.36610 0.005066 0.011978 0.009560 5.55709 5.01981 20.35127 0.028156 0.003780 -0.019070 5.67835 3.23247 21.36610 0.005066 0.011978 0.009560 0.86396 4.82569 20.53562 -0.015381 -0.035966 -0.024408 1.13367 2.99066 22.52031 0.006466 0.013719 -0.007968 4.46920 -0.12460 20.53562 -0.015381 -0.035966 -0.024408 4.73890 7.94096 22.52031 0.006466 0.013719 -0.007968 1.82830 5.98314 19.96379 -0.012801 0.066260 -0.031504 1.69314 1.92160 21.53411 0.014930 0.009681 0.023311 5.43353 1.03284 19.96379 -0.012801 0.066260 -0.031504 5.29837 6.87190 21.53411 0.014930 0.009681 0.023311 2.61462 5.40156 23.62093 0.000248 0.015618 0.029050 2.40538 3.11885 18.88348 0.003827 -0.017405 0.004528 6.21986 0.45127 23.62093 0.000248 0.015618 0.029050 6.01061 8.06914 18.88348 0.003827 -0.017405 0.004528 0.34549 -0.36227 23.73372 0.002576 -0.045332 0.049632 0.39577 7.84141 18.97361 0.019676 0.002885 0.004382 3.95073 4.58803 23.73372 0.002576 -0.045332 0.049632 4.00101 2.89111 18.97361 0.019676 0.002885 0.004382 ----------------------------------------------------------------------------------- total drift: 0.040100 -0.038359 -0.029865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5391015709 eV energy without entropy= -504.5223190295 energy(sigma->0) = -504.53071030 d Force = 0.1001517E-03[-0.489E-05, 0.205E-03] d Energy = 0.1102330E-03-0.101E-04 d Force =-0.2557186E+01[-0.256E+01,-0.256E+01] d Ewald =-0.2557186E+01-0.102E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2009393E-02 (-0.1138574E+00) number of electron 320.0000016 magnetization augmentation part 24.2863654 magnetization free energy = -0.499338558826E+03 energy without entropy= -0.499322106038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2237531E-02 (-0.2216529E-02) number of electron 320.0000016 magnetization augmentation part 24.2759035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8205 0.8205 free energy = -0.499340796357E+03 energy without entropy= -0.499322118485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1538778E-02 (-0.5068865E-03) number of electron 320.0000016 magnetization augmentation part 24.3052320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6803 1.1173 0.2433 free energy = -0.499342335135E+03 energy without entropy= -0.499331855572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1853547E-02 (-0.1014551E-03) number of electron 320.0000016 magnetization augmentation part 24.2823140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7763 1.3499 0.7652 0.2138 free energy = -0.499340481588E+03 energy without entropy= -0.499322872855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5171596E-03 (-0.8333049E-03) number of electron 320.0000016 magnetization augmentation part 24.2865156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 2.1204 0.9729 0.2065 0.2065 free energy = -0.499340998748E+03 energy without entropy= -0.499324655007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5743587E-03 (-0.2166772E-03) number of electron 320.0000016 magnetization augmentation part 24.2867949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 2.2947 0.9807 0.9807 0.2106 0.2106 free energy = -0.499340424389E+03 energy without entropy= -0.499323796825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9506512E-06 (-0.1113809E-04) number of electron 320.0000016 magnetization augmentation part 24.2854078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9954 2.4040 1.1756 1.1756 0.7959 0.2107 0.2107 free energy = -0.499340423439E+03 energy without entropy= -0.499323457832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1105276E-05 (-0.6512908E-06) number of electron 320.0000016 magnetization augmentation part 24.2854078 magnetization free energy = -0.499340422333E+03 energy without entropy= -0.499323627729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of 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----------------------------------------------------------------------------------- -0.10542 -0.10131 15.10608 -0.033942 -0.003584 0.024913 3.49981 4.84898 15.10608 -0.033942 -0.003584 0.024913 6.87041 9.09078 21.21342 -0.024508 0.018008 -0.036080 3.26517 4.14049 21.21342 -0.024508 0.018008 -0.036080 3.13317 8.12412 18.86531 0.008027 0.014241 -0.005748 3.87245 1.66391 12.57771 -0.036468 0.014930 -0.040305 6.73841 3.17383 18.86531 0.008027 0.014241 -0.005748 0.26722 6.61420 12.57771 -0.036468 0.014930 -0.040305 0.76854 2.35693 18.71054 0.008137 0.010826 -0.010355 6.43188 7.64232 12.39226 0.000771 0.009335 -0.005189 4.37378 7.30722 18.71054 0.008137 0.010826 -0.010355 2.82664 2.69203 12.39226 0.000771 0.009335 -0.005189 3.19137 8.78147 20.26968 0.000356 -0.021939 -0.018722 3.86921 0.61524 11.58789 -0.000481 -0.014413 0.016498 6.79660 3.83118 20.26968 0.000356 -0.021939 -0.018722 0.26398 5.56554 11.58789 -0.000481 -0.014413 0.016498 3.03816 9.16258 17.86540 0.022167 0.006848 0.003901 3.63555 1.02535 13.99266 -0.009458 -0.019876 0.022020 6.64340 4.21228 17.86540 0.022167 0.006848 0.003901 0.03032 5.97565 13.99266 -0.009458 -0.019876 0.022020 1.96572 7.19673 18.88074 -0.002004 -0.007906 -0.041865 5.21930 2.34913 12.68714 0.015621 0.014332 0.012475 5.57095 2.24644 18.88074 -0.002004 -0.007906 -0.041865 1.61406 7.29942 12.68714 0.015621 0.014332 0.012475 1.33095 0.78763 16.36170 0.002777 0.013694 0.003019 5.37684 8.93299 14.33764 -0.013270 0.005718 -0.065682 4.93618 5.73793 16.36170 0.002777 0.013694 0.003019 1.77161 3.98269 14.33764 -0.013270 0.005718 -0.065682 2.15269 4.93590 16.88627 -0.012990 -0.024219 0.022771 4.84679 4.79506 13.66179 -0.007256 0.017613 0.007129 5.75793 -0.01439 16.88627 -0.012990 -0.024219 0.022771 1.24155 9.74535 13.66179 -0.007256 0.017613 0.007129 0.54256 7.84140 15.79145 0.012828 0.022663 0.035526 6.61440 1.93499 14.74789 -0.005943 0.008278 -0.031936 4.14780 2.89110 15.79145 0.012828 0.022663 0.035526 3.00917 6.88529 14.74789 -0.005943 0.008278 -0.031936 1.13479 0.59389 20.58582 -0.004237 0.002486 0.027261 1.27120 7.92310 21.91286 -0.000905 0.000289 0.040302 4.74002 5.54418 20.58582 -0.004237 0.002486 0.027261 4.87644 2.97280 21.91286 -0.000905 0.000289 0.040302 1.66923 5.39275 20.76593 -0.030381 -0.051740 0.061987 1.96046 2.71495 22.08836 -0.031494 -0.028214 0.007787 5.27447 0.44246 20.76593 -0.030381 -0.051740 0.061987 5.56570 7.66525 22.08836 -0.031494 -0.028214 0.007787 3.40211 5.10935 23.12538 -0.026704 0.017231 -0.002610 3.19375 3.18041 19.46958 -0.004575 -0.001475 -0.051587 7.00734 0.15905 23.12538 -0.026704 0.017231 -0.002610 6.79899 8.13071 19.46958 -0.004575 -0.001475 -0.051587 1.06753 1.41768 17.05865 -0.012890 -0.021369 0.000331 5.69949 8.42164 13.50345 -0.003768 -0.016866 0.010614 4.67277 6.36798 17.05865 -0.012890 -0.021369 0.000331 2.09425 3.47134 13.50345 -0.003768 -0.016866 0.010614 1.98168 0.18845 16.78029 -0.007207 0.009094 0.017438 4.70098 9.63108 14.05871 0.034797 -0.023747 0.027052 5.58691 5.13875 16.78029 -0.007207 0.009094 0.017438 1.09575 4.68078 14.05871 0.034797 -0.023747 0.027052 1.40257 4.46259 16.47375 0.006448 -0.005959 -0.017810 5.72653 5.25807 13.74981 0.012053 0.004961 0.026856 5.00780 9.41289 16.47375 0.006448 -0.005959 -0.017810 2.12130 0.30778 13.74981 0.012053 0.004961 0.026856 1.81249 5.83712 17.04637 -0.032989 0.040561 -0.031948 4.98338 3.99296 13.08709 0.005223 -0.015867 -0.002453 5.41772 0.88682 17.04637 -0.032989 0.040561 -0.031948 1.37815 8.94326 13.08709 0.005223 -0.015867 -0.002453 1.50517 7.77590 15.57454 0.006106 0.007325 -0.015913 6.06469 2.05299 13.85613 0.018648 -0.005619 0.021186 5.11040 2.82560 15.57454 0.006106 0.007325 -0.015913 2.45945 7.00329 13.85613 0.018648 -0.005619 0.021186 0.18652 7.13093 15.14831 -0.032918 -0.022028 0.010621 0.22193 2.46104 14.60366 -0.002294 -0.003285 -0.010490 3.79175 2.18063 15.14831 -0.032918 -0.022028 0.010621 3.82717 7.41134 14.60366 -0.002294 -0.003285 -0.010490 0.94262 1.18236 19.78051 0.012897 0.034475 -0.032062 1.17055 6.96500 21.68683 0.019384 -0.004281 0.004119 4.54785 6.13266 19.78051 0.012897 0.034475 -0.032062 4.77579 2.01471 21.68683 0.019384 -0.004281 0.004119 1.95419 0.06980 20.35223 0.035952 -0.005542 -0.032330 2.07294 8.18314 21.36694 0.024699 0.009967 -0.000363 5.55942 5.02010 20.35223 0.035952 -0.005542 -0.032330 5.67817 3.23285 21.36694 0.024699 0.009967 -0.000363 0.86681 4.82730 20.53200 -0.003904 -0.024542 -0.004781 1.13329 2.99101 22.51925 0.038721 0.002993 -0.025528 4.47205 -0.12300 20.53200 -0.003904 -0.024542 -0.004781 4.73852 7.94130 22.51925 0.038721 0.002993 -0.025528 1.83014 5.98617 19.96366 -0.010243 0.059911 -0.016413 1.69349 1.92057 21.53397 0.012940 0.007447 0.021522 5.43537 1.03587 19.96366 -0.010243 0.059911 -0.016413 5.29872 6.87086 21.53397 0.012940 0.007447 0.021522 2.61843 5.40616 23.62143 0.024290 0.005759 0.010600 2.40551 3.11898 18.88173 0.016955 -0.013475 0.022805 6.22367 0.45587 23.62143 0.024290 0.005759 0.010600 6.01075 8.06928 18.88173 0.016955 -0.013475 0.022805 0.34297 -0.36902 23.73591 -0.010248 -0.031377 0.031613 0.39554 7.84142 18.97180 0.021282 0.008338 0.009821 3.94820 4.58127 23.73591 -0.010248 -0.031377 0.031613 4.00078 2.89113 18.97180 0.021282 0.008338 0.009821 ----------------------------------------------------------------------------------- total drift: 0.057808 -0.029994 -0.016299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5422741881 eV energy without entropy= -504.5254795837 energy(sigma->0) = -504.53387689 d Force = 0.3122353E-02[ 0.210E-02, 0.415E-02] d Energy = 0.3172617E-02-0.503E-04 d Force =-0.8388660E+01[-0.837E+01,-0.841E+01] d Ewald =-0.8388646E+01-0.132E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003173 1 .order -0.003122 -0.004148 -0.002096 (g-gl).g = 0.116E-01 g.g = 0.112E-01 gl.gl = 0.104E-01 g(Force) = 0.112E-01 g(Stress)= 0.000E+00 ortho =-0.470E-04 gamma = 1.11615 trial = 0.37067 opt step = 0.66990 (harmonic = 0.74939) maximal distance =0.00831868 next E = -504.543147 (d E = -0.00405) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3806295E-03 (-0.7420850E-01) number of electron 320.0000017 magnetization augmentation part 24.2864780 magnetization free energy = -0.499340804068E+03 energy without entropy= -0.499324171908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1405032E-02 (-0.1423776E-02) number of electron 320.0000017 magnetization augmentation part 24.2793308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8893 0.8893 free energy = -0.499342209100E+03 energy without entropy= -0.499324014417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9351196E-03 (-0.8000265E-04) number of electron 320.0000017 magnetization augmentation part 24.3027713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6785 1.1146 0.2423 free energy = -0.499343144220E+03 energy without entropy= -0.499331337650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1109408E-02 (-0.5430472E-04) number of electron 320.0000017 magnetization augmentation part 24.2831535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 2.0594 0.9753 0.2003 free energy = -0.499342034812E+03 energy without entropy= -0.499324408290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4444264E-05 (-0.3830617E-04) number of electron 320.0000017 magnetization augmentation part 24.2869121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9061 2.1071 0.9717 0.1996 0.3460 free energy = -0.499342030368E+03 energy without entropy= -0.499325222601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6206395E-05 (-0.4567181E-04) number of electron 320.0000017 magnetization augmentation part 24.2866061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9260 2.2531 0.9924 0.9924 0.2023 0.1897 free energy = -0.499342024162E+03 energy without entropy= -0.499325162457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8113799E-05 (-0.7295159E-05) number of electron 320.0000017 magnetization augmentation part 24.2866061 magnetization free energy = -0.499342016048E+03 energy without entropy= -0.499325082817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5444 2 -41.5444 3 -44.5156 4 -44.5156 5 -99.8439 6 -96.0204 7 -99.8439 8 -96.0204 9 -79.6024 10 -75.7031 11 -79.6024 12 -75.7033 13 -79.8333 14 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0.015100 3.49888 4.84868 15.10717 -0.027545 -0.003351 0.015100 6.87085 9.09082 21.21323 -0.022756 0.016688 -0.036604 3.26562 4.14053 21.21323 -0.022756 0.016688 -0.036604 3.13336 8.12416 18.86569 -0.002136 0.084604 -0.077471 3.87259 1.66309 12.57784 -0.058882 0.055587 -0.008772 6.73860 3.17387 18.86569 -0.002136 0.084604 -0.077471 0.26735 6.61338 12.57784 -0.058882 0.055587 -0.008772 0.76856 2.35777 18.71126 0.033888 -0.006138 -0.010661 6.43184 7.64130 12.39198 -0.001123 0.010926 -0.007612 4.37380 7.30807 18.71126 0.033888 -0.006138 -0.010661 2.82660 2.69100 12.39198 -0.001123 0.010926 -0.007612 3.19119 8.78224 20.26840 0.012513 -0.007899 0.007678 3.86895 0.61443 11.58923 0.005598 -0.047265 -0.015701 6.79642 3.83194 20.26840 0.012513 -0.007899 0.007678 0.26372 5.56473 11.58923 0.005598 -0.047265 -0.015701 3.03721 9.16225 17.86402 0.036135 -0.026536 0.041307 3.63561 1.02589 13.99319 -0.006028 -0.031347 0.025997 6.64245 4.21195 17.86402 0.036135 -0.026536 0.041307 0.03037 5.97618 13.99319 -0.006028 -0.031347 0.025997 1.96649 7.19762 18.88039 -0.037252 -0.045885 -0.032238 5.21864 2.34910 12.68690 0.032779 0.012734 0.012737 5.57172 2.24732 18.88039 -0.037252 -0.045885 -0.032238 1.61340 7.29940 12.68690 0.032779 0.012734 0.012737 1.32982 0.78775 16.36279 -0.017366 0.031441 -0.002871 5.37610 8.93130 14.33769 -0.028116 0.026076 -0.057845 4.93506 5.73805 16.36279 -0.017366 0.031441 -0.002871 1.77087 3.98101 14.33769 -0.028116 0.026076 -0.057845 2.14996 4.93702 16.88524 -0.024810 -0.016230 0.019385 4.84666 4.79417 13.66265 0.006547 0.042363 0.023538 5.75519 -0.01328 16.88524 -0.024810 -0.016230 0.019385 1.24143 9.74447 13.66265 0.006547 0.042363 0.023538 0.54268 7.84132 15.79215 0.047839 0.037372 0.051546 6.61444 1.93425 14.74777 0.004796 0.031407 -0.044756 4.14792 2.89103 15.79215 0.047839 0.037372 0.051546 3.00920 6.88454 14.74777 0.004796 0.031407 -0.044756 1.13578 0.59269 20.58529 -0.021343 0.026109 0.029038 1.27284 7.92246 21.91452 -0.025427 0.022859 0.052986 4.74101 5.54299 20.58529 -0.021343 0.026109 0.029038 4.87808 2.97217 21.91452 -0.025427 0.022859 0.052986 1.67044 5.39492 20.76630 -0.041354 -0.062835 0.034676 1.96057 2.71480 22.08719 -0.051276 -0.015164 0.024065 5.27568 0.44462 20.76630 -0.041354 -0.062835 0.034676 5.56581 7.66509 22.08719 -0.051276 -0.015164 0.024065 3.40383 5.10730 23.12599 -0.039089 0.016173 0.024721 3.19418 3.18192 19.46830 -0.014755 -0.008290 -0.064528 7.00906 0.15700 23.12599 -0.039089 0.016173 0.024721 6.79942 8.13221 19.46830 -0.014755 -0.008290 -0.064528 1.06559 1.41814 17.05936 -0.007758 -0.029769 -0.004029 5.69800 8.42111 13.50342 0.007569 -0.030090 -0.001156 4.67082 6.36843 17.05936 -0.007758 -0.029769 -0.004029 2.09276 3.47081 13.50342 0.007569 -0.030090 -0.001156 1.98061 0.18909 16.78103 0.006420 -0.002768 0.030396 4.70089 9.63020 14.05830 0.037785 -0.028236 0.034464 5.58584 5.13939 16.78103 0.006420 -0.002768 0.030396 1.09565 4.67991 14.05830 0.037785 -0.028236 0.034464 1.40145 4.46097 16.47218 0.014722 0.001535 -0.010340 5.72668 5.25778 13.75138 -0.005477 -0.004571 0.022746 5.00669 9.41126 16.47218 0.014722 0.001535 -0.010340 2.12144 0.30748 13.75138 -0.005477 -0.004571 0.022746 1.80741 5.83838 17.04168 -0.027336 0.025576 -0.034086 4.98333 3.99302 13.08748 0.006880 -0.028164 -0.011223 5.41265 0.88808 17.04168 -0.027336 0.025576 -0.034086 1.37810 8.94332 13.08748 0.006880 -0.028164 -0.011223 1.50597 7.77631 15.57582 -0.012346 0.011421 -0.011927 6.06382 2.05304 13.85610 0.027299 -0.007240 0.027537 5.11120 2.82601 15.57582 -0.012346 0.011421 -0.011927 2.45858 7.00333 13.85610 0.027299 -0.007240 0.027537 0.18825 7.13122 15.14944 -0.051287 -0.042762 -0.011113 0.22220 2.46120 14.60375 -0.025612 -0.019729 -0.008121 3.79349 2.18093 15.14944 -0.051287 -0.042762 -0.011113 3.82744 7.41149 14.60375 -0.025612 -0.019729 -0.008121 0.94381 1.18316 19.78090 0.016918 0.020136 -0.025636 1.17154 6.96485 21.68884 0.021200 -0.023960 -0.004375 4.54904 6.13345 19.78090 0.016918 0.020136 -0.025636 4.77677 2.01456 21.68884 0.021200 -0.023960 -0.004375 1.95607 0.07003 20.35300 0.042016 -0.013006 -0.042842 2.07279 8.18345 21.36761 0.040864 0.008516 -0.008270 5.56131 5.02032 20.35300 0.042016 -0.013006 -0.042842 5.67803 3.23315 21.36761 0.040864 0.008516 -0.008270 0.86911 4.82860 20.52907 0.005723 -0.015162 0.011516 1.13298 2.99128 22.51840 0.064168 -0.005300 -0.038670 4.47435 -0.12170 20.52907 0.005723 -0.015162 0.011516 4.73821 7.94158 22.51840 0.064168 -0.005300 -0.038670 1.83162 5.98862 19.96356 -0.008049 0.054909 -0.004319 1.69377 1.91973 21.53385 0.011526 0.005485 0.020332 5.43685 1.03832 19.96356 -0.008049 0.054909 -0.004319 5.29901 6.87003 21.53385 0.011526 0.005485 0.020332 2.62151 5.40988 23.62183 0.043938 -0.002904 -0.003857 2.40562 3.11909 18.88031 0.027983 -0.010408 0.037958 6.22675 0.45958 23.62183 0.043938 -0.002904 -0.003857 6.01086 8.06938 18.88031 0.027983 -0.010408 0.037958 0.34093 -0.37448 23.73767 -0.020513 -0.019566 0.016865 0.39536 7.84143 18.97034 0.022531 0.012659 0.014434 3.94617 4.57582 23.73767 -0.020513 -0.019566 0.016865 4.00059 2.89114 18.97034 0.022531 0.012659 0.014434 ----------------------------------------------------------------------------------- total drift: 0.060059 -0.018461 -0.018024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5433099858 eV energy without entropy= -504.5263767553 energy(sigma->0) = -504.53484337 d Force = 0.9814743E-03[ 0.271E-03, 0.169E-02] d Energy = 0.1035798E-02-0.543E-04 d Force =-0.6747515E+01[-0.674E+01,-0.676E+01] d Ewald =-0.6747509E+01-0.688E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1596723E-02 (-0.1400714E+00) number of electron 320.0000017 magnetization augmentation part 24.2858287 magnetization free energy = -0.499343620885E+03 energy without entropy= -0.499326960890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2591550E-02 (-0.2783399E-02) number of electron 320.0000017 magnetization augmentation part 24.2825430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1245 1.1245 free energy = -0.499346212435E+03 energy without entropy= -0.499328765143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4064271E-03 (-0.7644476E-04) number of electron 320.0000017 magnetization augmentation part 24.2984231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7975 1.2253 0.3697 free energy = -0.499346618863E+03 energy without entropy= -0.499333416587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3769656E-03 (-0.5841813E-04) number of electron 320.0000017 magnetization augmentation part 24.2783498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 1.9828 0.9895 0.1928 free energy = -0.499346241897E+03 energy without entropy= -0.499327667964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2042350E-03 (-0.2287935E-04) number of electron 320.0000017 magnetization augmentation part 24.2870382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 2.3279 1.0221 1.0221 0.1916 free energy = -0.499346037662E+03 energy without entropy= -0.499329429194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1361193E-04 (-0.1372945E-04) number of electron 320.0000017 magnetization augmentation part 24.2856991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 2.3537 1.0334 1.0334 0.1909 0.2874 free energy = -0.499346051274E+03 energy without entropy= -0.499329163398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4860285E-05 (-0.1299258E-04) number of electron 320.0000017 magnetization augmentation part 24.2858675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 2.3619 1.0902 1.0902 0.7638 0.1902 0.1946 free energy = -0.499346046414E+03 energy without entropy= -0.499329193568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1741970E-05 (-0.1649790E-05) number of electron 320.0000017 magnetization augmentation part 24.2858675 magnetization free energy = -0.499346044672E+03 energy without entropy= -0.499329273833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of 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0.331E+02 0.229E+03 0.674E+01 -.282E+01 -.408E+01 0.262E-04 -.135E-03 0.403E-03 0.382E+02 0.159E+01 -.313E+01 -.447E+02 -.212E+01 -.163E+01 0.648E+01 0.499E+00 0.474E+01 0.139E-03 -.297E-04 -.287E-03 -.484E+02 0.413E+02 -.237E+03 0.531E+02 -.458E+02 0.242E+03 -.478E+01 0.461E+01 -.504E+01 -.471E-04 0.113E-03 -.109E-04 -.327E+02 0.184E+02 -.120E+02 0.390E+02 -.207E+02 0.817E+01 -.631E+01 0.228E+01 0.383E+01 -.160E-03 -.287E-05 -.394E-03 -.484E+02 0.413E+02 -.237E+03 0.531E+02 -.458E+02 0.242E+03 -.478E+01 0.461E+01 -.504E+01 -.471E-04 0.113E-03 -.109E-04 -.327E+02 0.184E+02 -.120E+02 0.390E+02 -.207E+02 0.817E+01 -.631E+01 0.228E+01 0.383E+01 -.160E-03 -.791E-05 -.406E-03 ----------------------------------------------------------------------------------------------- 0.104E+02 0.508E+02 0.877E+02 0.000E+00 0.295E-12 -.204E-12 -.103E+02 -.508E+02 -.879E+02 -.101E-01 -.962E-02 0.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10816 -0.10208 15.10894 -0.012332 -0.002374 -0.001686 3.49708 4.84821 15.10894 -0.012332 -0.002374 -0.001686 6.87098 9.09122 21.21223 -0.014298 0.010947 -0.033747 3.26575 4.14092 21.21223 -0.014298 0.010947 -0.033747 3.13357 8.12594 18.86462 -0.000673 -0.047126 -0.015639 3.87157 1.66312 12.57783 0.005319 -0.002520 0.003644 6.73881 3.17565 18.86462 -0.000673 -0.047126 -0.015639 0.26633 6.61341 12.57783 0.005319 -0.002520 0.003644 0.76928 2.35878 18.71200 0.014936 0.003694 -0.017197 6.43176 7.64015 12.39144 -0.037984 0.041184 -0.015230 4.37452 7.30907 18.71200 0.014936 0.003694 -0.017197 2.82653 2.68986 12.39144 -0.037984 0.041184 -0.015230 3.19120 8.78310 20.26685 0.010295 0.010810 0.023542 3.86872 0.61239 11.59070 0.003098 -0.021278 0.004039 6.79644 3.83281 20.26685 0.010295 0.010810 0.023542 0.26348 5.56268 11.59070 0.003098 -0.021278 0.004039 3.03668 9.16127 17.86302 0.031579 0.045383 -0.026245 3.63556 1.02596 13.99443 -0.007839 -0.016611 0.020747 6.64191 4.21097 17.86302 0.031579 0.045383 -0.026245 0.03032 5.97626 13.99443 -0.007839 -0.016611 0.020747 1.96676 7.19787 18.87927 -0.024069 -0.033452 -0.024135 5.21843 2.34933 12.68685 0.005097 0.004032 0.007224 5.57199 2.24757 18.87927 -0.024069 -0.033452 -0.024135 1.61319 7.29962 12.68685 0.005097 0.004032 0.007224 1.32797 0.78856 16.36419 0.003471 -0.004603 -0.016770 5.37454 8.92958 14.33659 0.010909 0.003528 -0.005843 4.93320 5.73885 16.36419 0.003471 -0.004603 -0.016770 1.76931 3.97929 14.33659 0.010909 0.003528 -0.005843 2.14579 4.93818 16.88425 -0.029661 0.032745 0.018158 4.84663 4.79385 13.66428 0.002583 0.017433 0.012279 5.75103 -0.01212 16.88425 -0.029661 0.032745 0.018158 1.24140 9.74415 13.66428 0.002583 0.017433 0.012279 0.54382 7.84198 15.79415 0.026553 0.004611 0.031337 6.61457 1.93389 14.74671 0.001057 0.018114 -0.013584 4.14905 2.89169 15.79415 0.026553 0.004611 0.031337 3.00934 6.88418 14.74671 0.001057 0.018114 -0.013584 1.13666 0.59163 20.58516 0.014062 0.028311 -0.007111 1.27452 7.92208 21.91783 -0.005946 0.023740 0.019149 4.74190 5.54192 20.58516 0.014062 0.028311 -0.007111 4.87975 2.97178 21.91783 -0.005946 0.023740 0.019149 1.67122 5.39653 20.76750 -0.015647 -0.002428 -0.043602 1.95968 2.71428 22.08610 0.033784 -0.008532 0.001446 5.27645 0.44624 20.76750 -0.015647 -0.002428 -0.043602 5.56491 7.66458 22.08610 0.033784 -0.008532 0.001446 3.40533 5.10488 23.12731 0.027857 -0.027957 0.039208 3.19446 3.18376 19.46527 0.026282 0.003960 -0.011420 7.01056 0.15459 23.12731 0.027857 -0.027957 0.039208 6.79969 8.13406 19.46527 0.026282 0.003960 -0.011420 1.06283 1.41813 17.06022 -0.014438 -0.009784 0.021169 5.69616 8.41978 13.50336 0.014998 -0.038346 -0.023026 4.66806 6.36843 17.06022 -0.014438 -0.009784 0.021169 2.09093 3.46949 13.50336 0.014998 -0.038346 -0.023026 1.97931 0.18989 16.78263 -0.009905 0.012680 0.019819 4.70153 9.62846 14.05844 -0.005268 0.010571 0.012252 5.58455 5.14019 16.78263 -0.009905 0.012680 0.019819 1.09630 4.67816 14.05844 -0.005268 0.010571 0.012252 1.40026 4.45883 16.46988 0.007850 -0.000685 -0.011340 5.72676 5.25728 13.75395 -0.007037 -0.006084 0.020266 5.00550 9.40912 16.46988 0.007850 -0.000685 -0.011340 2.12152 0.30699 13.75395 -0.007037 -0.006084 0.020266 1.80007 5.84058 17.03472 -0.008980 -0.020842 -0.040529 4.98340 3.99253 13.08777 0.004027 -0.004139 0.009925 5.40530 0.89028 17.03472 -0.008980 -0.020842 -0.040529 1.37817 8.94282 13.08777 0.004027 -0.004139 0.009925 1.50679 7.77709 15.57729 -0.003642 0.015814 -0.015312 6.06321 2.05296 13.85663 0.022203 -0.003336 0.006041 5.11202 2.82679 15.57729 -0.003642 0.015814 -0.015312 2.45797 7.00325 13.85663 0.022203 -0.003336 0.006041 0.18953 7.13074 15.15072 -0.044448 -0.024706 0.000851 0.22204 2.46100 14.60371 -0.016433 -0.014837 -0.015108 3.79476 2.18045 15.15072 -0.044448 -0.024706 0.000851 3.82727 7.41129 14.60371 -0.016433 -0.014837 -0.015108 0.94574 1.18463 19.78089 0.017820 -0.002387 0.000058 1.17328 6.96416 21.69143 0.022646 -0.008898 -0.002033 4.55098 6.13493 19.78089 0.017820 -0.002387 0.000058 4.77852 2.01387 21.69143 0.022646 -0.008898 -0.002033 1.95945 0.07006 20.35316 -0.002222 0.006299 -0.032388 2.07344 8.18403 21.36835 0.015722 -0.002177 0.012033 5.56468 5.02036 20.35316 -0.002222 0.006299 -0.032388 5.67867 3.23373 21.36835 0.015722 -0.002177 0.012033 0.87231 4.83002 20.52540 -0.011159 -0.021923 0.024929 1.13387 2.99155 22.51647 -0.004261 0.013962 -0.005784 4.47754 -0.12028 20.52540 -0.011159 -0.021923 0.024929 4.73910 7.94184 22.51647 -0.004261 0.013962 -0.005784 1.83344 5.99301 19.96333 -0.014667 0.012321 0.058257 1.69439 1.91873 21.53411 -0.001507 -0.014000 0.008861 5.43867 1.04271 19.96333 -0.014667 0.012321 0.058257 5.29962 6.86902 21.53411 -0.001507 -0.014000 0.008861 2.62653 5.41479 23.62229 0.006601 0.010488 0.016552 2.40634 3.11902 18.87919 -0.018034 -0.013972 0.002467 6.23176 0.46449 23.62229 0.006601 0.010488 0.016552 6.01157 8.06931 18.87919 -0.018034 -0.013972 0.002467 0.33779 -0.38217 23.74038 -0.050327 0.012026 -0.022432 0.39557 7.84170 18.96868 0.032029 0.010343 0.005908 3.94303 4.56813 23.74038 -0.050327 0.012026 -0.022432 4.00080 2.89141 18.96868 0.032029 0.010343 0.005908 ----------------------------------------------------------------------------------- total drift: 0.069203 -0.006687 -0.032917 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5468500918 eV energy without entropy= -504.5300792531 energy(sigma->0) = -504.53846467 d Force = 0.3493010E-02[ 0.161E-02, 0.538E-02] d Energy = 0.3540106E-02-0.471E-04 d Force =-0.2640106E+01[-0.262E+01,-0.266E+01] d Ewald =-0.2640099E+01-0.736E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003540 1 .order -0.003493 -0.005379 -0.001607 (g-gl).g = 0.106E-01 g.g = 0.119E-01 gl.gl = 0.112E-01 g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho = 0.904E-03 gamma = 0.94714 trial = 0.42237 opt step = 0.58543 (harmonic = 0.60236) maximal distance =0.00694664 next E = -504.547163 (d E = -0.00385) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1712801E-03 (-0.2091365E-01) number of electron 320.0000017 magnetization augmentation part 24.2857761 magnetization free energy = -0.499346217694E+03 energy without entropy= -0.499329487008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3883998E-03 (-0.4189378E-03) number of electron 320.0000017 magnetization augmentation part 24.2850842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 1.1391 free energy = -0.499346606093E+03 energy without entropy= -0.499329718196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3234858E-05 (-0.9274426E-05) number of electron 320.0000017 magnetization augmentation part 24.2850842 magnetization free energy = -0.499346609328E+03 energy without entropy= -0.499330565582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5551 2 -41.5551 3 -44.5215 4 -44.5215 5 -99.8477 6 -96.0186 7 -99.8477 8 -96.0186 9 -79.5970 10 -75.7155 11 -79.5970 12 -75.7155 13 -79.8397 14 -75.3369 15 -79.8397 16 -75.3369 17 -79.1920 18 -76.1554 19 -79.1920 20 -76.1554 21 -79.5551 22 -75.9684 23 -79.5551 24 -75.9684 25 -78.3692 26 -77.0767 27 -78.3692 28 -77.0767 29 -78.7120 30 -76.5362 31 -78.7120 32 -76.5362 33 -77.4632 34 -77.3905 35 -77.4632 36 -77.3905 37 -80.5242 38 -80.5823 39 -80.5242 40 -80.5823 41 -80.4684 42 -80.8193 43 -80.4684 44 -80.8193 45 -81.7420 46 -79.8162 47 -81.7420 48 -79.8162 49 -42.3111 50 -39.6742 51 -42.3111 52 -39.6742 53 -42.0983 54 -40.1370 55 -42.0983 56 -40.1370 57 -42.4202 58 -39.8027 59 -42.4202 60 -39.8027 61 -42.4857 62 -39.7412 63 -42.4856 64 -39.7413 65 -41.1560 66 -39.6138 67 -41.1560 68 -39.6139 69 -40.2247 70 -41.1470 71 -40.2247 72 -41.1470 73 -43.3302 74 -44.1179 75 -43.3302 76 -44.1179 77 -43.7827 78 -43.7830 79 -43.7827 80 -43.7830 81 -43.5259 82 -44.9321 83 -43.5259 84 -44.9321 85 -43.4018 86 -43.8115 87 -43.4018 88 -43.8115 89 -45.5924 90 -43.2305 91 -45.5924 92 -43.2305 93 -45.4476 94 -43.0800 95 -45.4476 96 -43.0800 E-fermi : -1.8465 XC(G=0): -4.3346 alpha+bet : -3.1374 Fermi energy: -1.8465108622 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2995 2.00000 2 -28.2831 2.00000 3 -26.4088 2.00000 4 -26.4019 2.00000 5 -25.5996 2.00000 6 -25.5565 2.00000 7 -25.3613 2.00000 8 -25.3378 2.00000 9 -25.1957 2.00000 10 -25.0138 2.00000 11 -24.9199 2.00000 12 -24.8989 2.00000 13 -24.4898 2.00000 14 -24.4828 2.00000 15 -24.4474 2.00000 16 -24.4278 2.00000 17 -24.1510 2.00000 18 -24.1251 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92.95736 Hartree 83342.21285 83580.08260-77621.31665 -107.56687 263.83801 75.53673 E(xc) -1469.84419 -1470.56011 -1472.66964 -0.99624 1.62985 0.12772 Local ************************158463.84091 346.48231 -758.78980 -170.70958 n-local -844.50065 -838.54265 -852.13006 -2.02067 2.27110 0.89010 augment 206.08041 211.97896 217.99898 2.74495 -5.26826 0.26100 Kinetic 6053.80119 6124.82778 6229.82687 43.24840 -77.68731 1.61835 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69604 -6.75370 -5.77099 0.03701 0.15769 -0.03375 ------------------------------------------------------------------------------------- Total 3.14219 -2.68112 -2.76782 -0.54389 0.28406 0.64792 in kB 2.71235 -2.31435 -2.38919 -0.46949 0.24520 0.55929 external pressure = -0.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 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-.922E-03 0.172E-01 ----------------------------------------------------------------------------------------------- 0.104E+02 0.509E+02 0.836E+02 0.234E-12 0.111E-11 0.365E-11 -.104E+02 -.510E+02 -.878E+02 -.289E-02 0.141E+00 0.421E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10886 -0.10227 15.10962 -0.005966 -0.001650 -0.007888 3.49638 4.84803 15.10962 -0.005966 -0.001650 -0.007888 6.87104 9.09137 21.21184 -0.011367 0.007864 -0.033995 3.26580 4.14108 21.21184 -0.011367 0.007864 -0.033995 3.13365 8.12663 18.86421 0.000098 -0.095604 0.009322 3.87118 1.66313 12.57783 0.027478 -0.028525 -0.003997 6.73889 3.17633 18.86421 0.000098 -0.095604 0.009322 0.26594 6.61343 12.57783 0.027478 -0.028525 -0.003997 0.76956 2.35916 18.71229 0.006991 0.009115 -0.020159 6.43173 7.63971 12.39124 -0.046890 0.046185 -0.014252 4.37480 7.30946 18.71229 0.006991 0.009115 -0.020159 2.82650 2.68941 12.39124 -0.046890 0.046185 -0.014252 3.19121 8.78343 20.26625 0.009019 0.017673 0.027349 3.86863 0.61160 11.59127 0.004461 -0.000709 0.023694 6.79644 3.83314 20.26625 0.009019 0.017673 0.027349 0.26339 5.56189 11.59127 0.004461 -0.000709 0.023694 3.03647 9.16089 17.86264 0.030566 0.072372 -0.050858 3.63554 1.02599 13.99491 -0.008222 -0.008154 0.018355 6.64171 4.21059 17.86264 0.030566 0.072372 -0.050858 0.03030 5.97629 13.99491 -0.008222 -0.008154 0.018355 1.96686 7.19796 18.87884 -0.019504 -0.029348 -0.022053 5.21834 2.34941 12.68683 -0.008182 0.000054 0.008076 5.57210 2.24767 18.87884 -0.019504 -0.029348 -0.022053 1.61311 7.29971 12.68683 -0.008182 0.000054 0.008076 1.32725 0.78887 16.36473 0.008447 -0.016038 -0.021387 5.37394 8.92892 14.33616 0.025739 -0.003590 0.014294 4.93248 5.73916 16.36473 0.008447 -0.016038 -0.021387 1.76871 3.97862 14.33616 0.025739 -0.003590 0.014294 2.14418 4.93862 16.88387 -0.033899 0.055436 0.021214 4.84662 4.79373 13.66491 0.000181 0.008733 0.005821 5.74942 -0.01167 16.88387 -0.033899 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0.19002 7.13056 15.15122 -0.042172 -0.017573 0.005972 0.22198 2.46092 14.60369 -0.013111 -0.012991 -0.017420 3.79525 2.18026 15.15122 -0.042172 -0.017573 0.005972 3.82721 7.41121 14.60369 -0.013111 -0.012991 -0.017420 0.94649 1.18520 19.78089 0.018013 -0.011105 0.010282 1.17395 6.96390 21.69243 0.023039 -0.002023 -0.002115 4.55173 6.13549 19.78089 0.018013 -0.011105 0.010282 4.77919 2.01360 21.69243 0.023039 -0.002023 -0.002115 1.96075 0.07008 20.35322 -0.019762 0.013549 -0.028410 2.07368 8.18425 21.36863 0.005218 -0.006589 0.019452 5.56599 5.02037 20.35322 -0.019762 0.013549 -0.028410 5.67892 3.23396 21.36863 0.005218 -0.006589 0.019452 0.87354 4.83057 20.52398 -0.017486 -0.024871 0.030323 1.13421 2.99165 22.51572 -0.028404 0.019777 0.004859 4.47878 -0.11973 20.52398 -0.017486 -0.024871 0.030323 4.73945 7.94194 22.51572 -0.028404 0.019777 0.004859 1.83414 5.99470 19.96324 -0.017514 -0.003949 0.081948 1.69462 1.91834 21.53421 -0.006728 -0.021075 0.004641 5.43938 1.04441 19.96324 -0.017514 -0.003949 0.081948 5.29986 6.86864 21.53421 -0.006728 -0.021075 0.004641 2.62846 5.41668 23.62246 -0.002416 0.013421 0.020812 2.40661 3.11899 18.87876 -0.035357 -0.015844 -0.010509 6.23370 0.46639 23.62246 -0.002416 0.013421 0.020812 6.01185 8.06929 18.87876 -0.035357 -0.015844 -0.010509 0.33658 -0.38513 23.74142 -0.064548 0.027808 -0.041342 0.39565 7.84181 18.96804 0.035182 0.008993 0.003376 3.94181 4.56516 23.74142 -0.064548 0.027808 -0.041342 4.00088 2.89151 18.96804 0.035182 0.008993 0.003376 ----------------------------------------------------------------------------------- total drift: 0.083254 0.010732 -0.060064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5472287086 eV energy without entropy= -504.5311849621 energy(sigma->0) = -504.53920684 d Force = 0.3335078E-03[ 0.465E-04, 0.620E-03] d Energy = 0.3786169E-03-0.451E-04 d Force =-0.1008884E+01[-0.101E+01,-0.101E+01] d Ewald =-0.1008883E+01-0.133E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4155933E-03 (-0.1709057E+00) number of electron 320.0000016 magnetization augmentation part 24.2782635 magnetization free energy = -0.499347021687E+03 energy without entropy= -0.499329366930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3983926E-02 (-0.3311395E-02) number of electron 320.0000016 magnetization augmentation part 24.3011953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5778 0.5778 free energy = -0.499351005613E+03 energy without entropy= -0.499339603112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.6026364E-03 (-0.2369312E-03) number of electron 320.0000016 magnetization augmentation part 24.2610795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6479 1.0857 0.2100 free energy = -0.499351608250E+03 energy without entropy= -0.499330797349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1886668E-02 (-0.1026528E-03) number of electron 320.0000016 magnetization augmentation part 24.2878537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 2.1410 0.9779 0.1946 free energy = -0.499349721582E+03 energy without entropy= -0.499334224425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1950772E-04 (-0.6733506E-04) number of electron 320.0000016 magnetization augmentation part 24.2816611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 2.2367 0.8753 0.8753 0.1937 free energy = -0.499349702074E+03 energy without entropy= -0.499332618851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7609851E-05 (-0.8879049E-05) number of electron 320.0000016 magnetization augmentation part 24.2816611 magnetization free energy = -0.499349694464E+03 energy without entropy= -0.499333077295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5577 2 -41.5577 3 -44.5324 4 -44.5324 5 -99.8518 6 -96.0155 7 -99.8518 8 -96.0154 9 -79.6075 10 -75.7088 11 -79.6075 12 -75.7089 13 -79.8423 14 -75.3370 15 -79.8423 16 -75.3369 17 -79.1836 18 -76.1466 19 -79.1836 20 -76.1466 21 -79.5604 22 -75.9619 23 -79.5604 24 -75.9619 25 -78.3662 26 -77.0750 27 -78.3662 28 -77.0750 29 -78.7104 30 -76.5261 31 -78.7104 32 -76.5261 33 -77.4592 34 -77.3882 35 -77.4592 36 -77.3882 37 -80.5236 38 -80.5831 39 -80.5236 40 -80.5831 41 -80.4759 42 -80.8237 43 -80.4759 44 -80.8237 45 -81.7446 46 -79.8181 47 -81.7446 48 -79.8181 49 -42.3018 50 -39.6680 51 -42.3018 52 -39.6680 53 -42.0954 54 -40.1413 55 -42.0954 56 -40.1413 57 -42.4149 58 -39.7952 59 -42.4149 60 -39.7952 61 -42.4949 62 -39.7234 63 -42.4949 64 -39.7234 65 -41.1583 66 -39.6189 67 -41.1583 68 -39.6189 69 -40.2027 70 -41.1520 71 -40.2027 72 -41.1520 73 -43.3318 74 -44.1104 75 -43.3318 76 -44.1104 77 -43.7708 78 -43.7817 79 -43.7708 80 -43.7817 81 -43.5381 82 -44.9307 83 -43.5381 84 -44.9307 85 -43.4068 86 -43.8149 87 -43.4068 88 -43.8149 89 -45.5929 90 -43.2278 91 -45.5929 92 -43.2278 93 -45.4748 94 -43.0820 95 -45.4748 96 -43.0820 E-fermi : -1.8444 XC(G=0): -4.3371 alpha+bet : -3.1374 Fermi energy: -1.8443542143 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2942 2.00000 2 -28.2777 2.00000 3 -26.4190 2.00000 4 -26.4122 2.00000 5 -25.6003 2.00000 6 -25.5581 2.00000 7 -25.3584 2.00000 8 -25.3371 2.00000 9 -25.1988 2.00000 10 -25.0118 2.00000 11 -24.9234 2.00000 12 -24.9000 2.00000 13 -24.4882 2.00000 14 -24.4821 2.00000 15 -24.4345 2.00000 16 -24.4148 2.00000 17 -24.1392 2.00000 18 -24.1221 2.00000 19 -24.1097 2.00000 20 -24.0867 2.00000 21 -23.9557 2.00000 22 -23.8417 2.00000 23 -23.4461 2.00000 24 -23.4327 2.00000 25 -23.1207 2.00000 26 -23.1054 2.00000 27 -22.1753 2.00000 28 -22.1656 2.00000 29 -21.8283 2.00000 30 -21.8263 2.00000 31 -21.6152 2.00000 32 -21.5315 2.00000 33 -21.2107 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-5.24811 0.24508 Kinetic 6053.99774 6123.19594 6229.79840 43.54854 -77.60088 1.41111 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69239 -6.75213 -5.77199 0.03688 0.15860 -0.03620 ------------------------------------------------------------------------------------- Total 2.77625 -3.18113 -3.26362 -0.69085 0.33415 0.69973 in kB 2.39647 -2.74596 -2.81717 -0.59634 0.28843 0.60401 external pressure = -1.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion 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----------------------------------------------------------------------------------- -0.11076 -0.10277 15.11118 0.005903 -0.002058 -0.020960 3.49448 4.84753 15.11118 0.005903 -0.002058 -0.020960 6.87091 9.09193 21.21011 0.002610 0.004495 -0.022440 3.26568 4.14164 21.21011 0.002610 0.004495 -0.022440 3.13386 8.12627 18.86336 -0.026431 -0.011415 -0.039145 3.87078 1.66254 12.57773 0.017760 0.008350 0.051235 6.73910 3.17598 18.86336 -0.026431 -0.011415 -0.039145 0.26554 6.61283 12.57773 0.017760 0.008350 0.051235 0.77042 2.36035 18.71257 0.014693 -0.000856 -0.021424 6.43063 7.63959 12.39040 -0.021894 0.017465 -0.016924 4.37566 7.31064 18.71257 0.014693 -0.000856 -0.021424 2.82539 2.68930 12.39040 -0.021894 0.017465 -0.016924 3.19142 8.78467 20.26533 0.004319 0.001807 0.014831 3.86849 0.60958 11.59323 0.003416 -0.017173 -0.006674 6.79665 3.83437 20.26533 0.004319 0.001807 0.014831 0.26326 5.55987 11.59323 0.003416 -0.017173 -0.006674 3.03662 9.16151 17.86054 0.035776 0.010820 0.006725 3.63531 1.02589 13.99653 -0.005398 0.014520 0.005274 6.64186 4.21122 17.86054 0.035776 0.010820 0.006725 0.03008 5.97619 13.99653 -0.005398 0.014520 0.005274 1.96670 7.19756 18.87726 0.005200 -0.011147 -0.008276 5.21796 2.34964 12.68696 -0.029978 -0.007059 -0.004489 5.57193 2.24727 18.87726 0.005200 -0.011147 -0.008276 1.61272 7.29993 12.68696 -0.029978 -0.007059 -0.004489 1.32561 0.78931 16.36563 -0.001522 0.003038 -0.000404 5.37298 8.92715 14.33540 0.044059 -0.014296 0.035740 4.93085 5.73960 16.36563 -0.001522 0.003038 -0.000404 1.76774 3.97686 14.33540 0.044059 -0.014296 0.035740 2.13935 4.94098 16.88337 -0.006416 -0.009378 0.005900 4.84659 4.79361 13.66664 -0.010189 -0.020558 -0.004702 5.74459 -0.00932 16.88337 -0.006416 -0.009378 0.005900 1.24136 9.74391 13.66664 -0.010189 -0.020558 -0.004702 0.54578 7.84267 15.79741 -0.033596 -0.054781 -0.006512 6.61473 1.93368 14.74517 -0.018841 -0.013411 0.030993 4.15101 2.89238 15.79741 -0.033596 -0.054781 -0.006512 3.00949 6.88398 14.74517 -0.018841 -0.013411 0.030993 1.13852 0.59082 20.58451 0.043734 0.028034 -0.030596 1.27688 7.92204 21.92241 0.009221 -0.003584 -0.027989 4.74375 5.54112 20.58451 0.043734 0.028034 -0.030596 4.88212 2.97175 21.92241 0.009221 -0.003584 -0.027989 1.67215 5.39917 20.76752 0.006958 0.013184 -0.056404 1.95989 2.71343 22.08444 0.055367 0.011363 0.003232 5.27739 0.44887 20.76752 0.006958 0.013184 -0.056404 5.56512 7.66372 22.08444 0.055367 0.011363 0.003232 3.40861 5.10059 23.13017 -0.027528 0.022001 -0.022023 3.19569 3.18640 19.46139 0.021870 0.010727 0.021985 7.01384 0.15029 23.13017 -0.027528 0.022001 -0.022023 6.80092 8.13670 19.46139 0.021870 0.010727 0.021985 1.05869 1.41808 17.06208 -0.010748 -0.016786 0.011280 5.69407 8.41706 13.50258 0.022362 -0.039249 -0.034670 4.66392 6.36837 17.06208 -0.010748 -0.016786 0.011280 2.08883 3.46677 13.50258 0.022362 -0.039249 -0.034670 1.97720 0.19138 16.78519 -0.013949 0.012427 0.013397 4.70194 9.62662 14.05874 -0.037171 0.036085 -0.005499 5.58243 5.14168 16.78519 -0.013949 0.012427 0.013397 1.09671 4.67632 14.05874 -0.037171 0.036085 -0.005499 1.39875 4.45587 16.46648 0.007984 0.004971 -0.005206 5.72668 5.25646 13.75788 -0.000224 -0.002786 0.017718 5.00399 9.40617 16.46648 0.007984 0.004971 -0.005206 2.12145 0.30616 13.75788 -0.000224 -0.002786 0.017718 1.79000 5.84272 17.02428 -0.024383 0.011769 -0.033690 4.98356 3.99194 13.08856 -0.001394 0.029220 0.037715 5.39524 0.89243 17.02428 -0.024383 0.011769 -0.033690 1.37832 8.94223 13.08856 -0.001394 0.029220 0.037715 1.50788 7.77853 15.57894 0.016864 0.018109 -0.022548 6.06281 2.05280 13.85729 0.013399 0.001147 -0.021470 5.11312 2.82824 15.57894 0.016864 0.018109 -0.022548 2.45758 7.00310 13.85729 0.013399 0.001147 -0.021470 0.19034 7.12971 15.15261 -0.019913 0.016045 0.031826 0.22153 2.46044 14.60327 0.015373 0.004040 -0.025324 3.79558 2.17941 15.15261 -0.019913 0.016045 0.031826 3.82677 7.41073 14.60327 0.015373 0.004040 -0.025324 0.94879 1.18640 19.78111 0.016806 -0.021809 0.014817 1.17617 6.96318 21.69493 0.021957 0.032347 0.007718 4.55402 6.13670 19.78111 0.016806 -0.021809 0.014817 4.78141 2.01288 21.69493 0.021957 0.032347 0.007718 1.96363 0.07041 20.35275 -0.038751 0.018089 -0.024206 2.07443 8.18467 21.36977 -0.006969 -0.007497 0.032491 5.56887 5.02071 20.35275 -0.038751 0.018089 -0.024206 5.67966 3.23438 21.36977 -0.006969 -0.007497 0.032491 0.87629 4.83142 20.52104 -0.033516 -0.024379 0.029985 1.13446 2.99234 22.51394 -0.013614 0.015640 -0.001983 4.48152 -0.11888 20.52104 -0.033516 -0.024379 0.029985 4.73970 7.94263 22.51394 -0.013614 0.015640 -0.001983 1.83554 5.99892 19.96482 -0.019347 -0.004459 0.062326 1.69508 1.91689 21.53456 -0.008356 -0.029101 -0.001744 5.44078 1.04863 19.96482 -0.019347 -0.004459 0.062326 5.30031 6.86719 21.53456 -0.008356 -0.029101 -0.001744 2.63332 5.42179 23.62337 0.006488 0.008931 0.014689 2.40654 3.11858 18.87743 -0.021513 -0.014585 -0.005953 6.23856 0.47150 23.62337 0.006488 0.008931 0.014689 6.01178 8.06887 18.87743 -0.021513 -0.014585 -0.005953 0.33208 -0.39206 23.74316 -0.000447 -0.035108 0.029159 0.39663 7.84227 18.96649 0.039972 0.006854 -0.007780 3.93732 4.55823 23.74316 -0.000447 -0.035108 0.029159 4.00186 2.89198 18.96649 0.039972 0.006854 -0.007780 ----------------------------------------------------------------------------------- total drift: 0.074285 0.021115 -0.047296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5502835285 eV energy without entropy= -504.5336663589 energy(sigma->0) = -504.54197494 d Force = 0.3037653E-02[ 0.165E-02, 0.443E-02] d Energy = 0.3054820E-02-0.172E-04 d Force =-0.2644247E+01[-0.262E+01,-0.267E+01] d Ewald =-0.2644270E+01 0.232E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003055 1 .order -0.003038 -0.004427 -0.001649 (g-gl).g = 0.108E-01 g.g = 0.947E-02 gl.gl = 0.119E-01 g(Force) = 0.947E-02 g(Stress)= 0.000E+00 ortho = 0.285E-03 gamma = 0.91039 trial = 0.45498 opt step = 0.72501 (harmonic = 0.72501) maximal distance =0.00814005 next E = -504.550756 (d E = -0.00353) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4808679E-03 (-0.6027679E-01) number of electron 320.0000016 magnetization augmentation part 24.2817261 magnetization free energy = -0.499349221206E+03 energy without entropy= -0.499332731526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1088264E-02 (-0.1193658E-02) number of electron 320.0000016 magnetization augmentation part 24.2810172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 1.0194 free energy = -0.499350309471E+03 energy without entropy= -0.499333429891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6398843E-04 (-0.5982364E-04) number of electron 320.0000016 magnetization augmentation part 24.2874955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7901 1.1026 0.4776 free energy = -0.499350373459E+03 energy without entropy= -0.499335270142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3868638E-05 (-0.9225296E-04) number of electron 320.0000016 magnetization augmentation part 24.2764725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 2.1584 0.9833 0.1915 free energy = -0.499350369590E+03 energy without entropy= -0.499332441351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1231276E-03 (-0.2308543E-04) number of electron 320.0000016 magnetization augmentation part 24.2830269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 2.3075 0.8752 0.8752 0.1894 free energy = -0.499350246463E+03 energy without entropy= -0.499333894153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1429599E-04 (-0.1751911E-04) number of electron 320.0000016 magnetization augmentation part 24.2813616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 2.3863 1.0137 1.0137 0.1870 0.2022 free energy = -0.499350260759E+03 energy without entropy= -0.499333500672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1355333E-04 (-0.1196887E-04) number of electron 320.0000016 magnetization augmentation part 24.2821346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 2.4396 1.0972 1.0972 0.7655 0.1860 0.1926 free energy = -0.499350247205E+03 energy without entropy= -0.499333672207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1725057E-06 (-0.3473640E-06) number of electron 320.0000016 magnetization augmentation part 24.2821346 magnetization free energy = -0.499350247378E+03 energy without entropy= -0.499333686901E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5587 2 -41.5587 3 -44.5377 4 -44.5377 5 -99.8524 6 -96.0136 7 -99.8524 8 -96.0137 9 -79.6133 10 -75.7060 11 -79.6133 12 -75.7060 13 -79.8422 14 -75.3379 15 -79.8422 16 -75.3377 17 -79.1783 18 -76.1438 19 -79.1783 20 -76.1439 21 -79.5635 22 -75.9580 23 -79.5635 24 -75.9580 25 -78.3638 26 -77.0750 27 -78.3638 28 -77.0750 29 -78.7077 30 -76.5210 31 -78.7077 32 -76.5210 33 -77.4584 34 -77.3876 35 -77.4583 36 -77.3876 37 -80.5221 38 -80.5833 39 -80.5221 40 -80.5833 41 -80.4796 42 -80.8239 43 -80.4796 44 -80.8239 45 -81.7438 46 -79.8176 47 -81.7438 48 -79.8176 49 -42.2972 50 -39.6659 51 -42.2972 52 -39.6658 53 -42.0922 54 -40.1445 55 -42.0922 56 -40.1445 57 -42.4120 58 -39.7920 59 -42.4120 60 -39.7920 61 -42.5013 62 -39.7130 63 -42.5013 64 -39.7130 65 -41.1606 66 -39.6235 67 -41.1606 68 -39.6235 69 -40.1884 70 -41.1557 71 -40.1884 72 -41.1557 73 -43.3321 74 -44.1044 75 -43.3321 76 -44.1044 77 -43.7645 78 -43.7795 79 -43.7645 80 -43.7795 81 -43.5437 82 -44.9279 83 -43.5437 84 -44.9279 85 -43.4100 86 -43.8169 87 -43.4100 88 -43.8169 89 -45.5892 90 -43.2267 91 -45.5892 92 -43.2267 93 -45.4917 94 -43.0843 95 -45.4917 96 -43.0843 E-fermi : -1.8435 XC(G=0): -4.3384 alpha+bet : -3.1374 Fermi energy: -1.8435438419 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2901 2.00000 2 -28.2735 2.00000 3 -26.4230 2.00000 4 -26.4163 2.00000 5 -25.5994 2.00000 6 -25.5575 2.00000 7 -25.3559 2.00000 8 -25.3357 2.00000 9 -25.1998 2.00000 10 -25.0101 2.00000 11 -24.9245 2.00000 12 -24.8997 2.00000 13 -24.4868 2.00000 14 -24.4810 2.00000 15 -24.4277 2.00000 16 -24.4080 2.00000 17 -24.1314 2.00000 18 -24.1249 2.00000 19 -24.1051 2.00000 20 -24.0908 2.00000 21 -23.9527 2.00000 22 -23.8406 2.00000 23 -23.4465 2.00000 24 -23.4332 2.00000 25 -23.1176 2.00000 26 -23.1022 2.00000 27 -22.1725 2.00000 28 -22.1628 2.00000 29 -21.8293 2.00000 30 -21.8271 2.00000 31 -21.6151 2.00000 32 -21.5320 2.00000 33 -21.2042 2.00000 34 -21.1128 2.00000 35 -20.3482 2.00000 36 -20.3204 2.00000 37 -20.2755 2.00000 38 -20.2407 2.00000 39 -20.1104 2.00000 40 -20.0192 2.00000 41 -14.6184 2.00000 42 -14.3085 2.00000 43 -14.2912 2.00000 44 -14.1903 2.00000 45 -13.6197 2.00000 46 -13.4507 2.00000 47 -13.2917 2.00000 48 -13.2285 2.00000 49 -13.1201 2.00000 50 -12.8170 2.00000 51 -12.7664 2.00000 52 -12.6416 2.00000 53 -12.5377 2.00000 54 -12.5016 2.00000 55 -11.8700 2.00000 56 -11.6985 2.00000 57 -11.5756 2.00000 58 -11.4545 2.00000 59 -11.3679 2.00000 60 -11.3399 2.00000 61 -11.2845 2.00000 62 -11.2608 2.00000 63 -11.1691 2.00000 64 -10.9713 2.00000 65 -10.8327 2.00000 66 -10.8128 2.00000 67 -10.5968 2.00000 68 -10.5917 2.00000 69 -10.4615 2.00000 70 -10.3259 2.00000 71 -10.1881 2.00000 72 -10.0796 2.00000 73 -10.0125 2.00000 74 -9.9575 2.00000 75 -9.9194 2.00000 76 -9.8972 2.00000 77 -9.8907 2.00000 78 -9.7509 2.00000 79 -9.6175 2.00000 80 -9.5835 2.00000 81 -9.5587 2.00000 82 -9.4604 2.00000 83 -9.4268 2.00000 84 -9.3690 2.00000 85 -9.1438 2.00000 86 -8.6691 2.00000 87 -8.6566 2.00000 88 -8.5120 2.00000 89 -8.5045 2.00000 90 -8.3822 2.00000 91 -8.3434 2.00000 92 -8.2956 2.00000 93 -8.2279 2.00000 94 -8.1787 2.00000 95 -8.1450 2.00000 96 -8.1263 2.00000 97 -8.0268 2.00000 98 -7.9999 2.00000 99 -7.8859 2.00000 100 -7.8115 2.00000 101 -7.7761 2.00000 102 -7.7461 2.00000 103 -7.7015 2.00000 104 -7.6867 2.00000 105 -7.6409 2.00000 106 -7.6210 2.00000 107 -7.6089 2.00000 108 -7.5594 2.00000 109 -7.5592 2.00000 110 -7.5192 2.00000 111 -7.4882 2.00000 112 -7.4744 2.00000 113 -7.4529 2.00000 114 -7.2456 2.00000 115 -7.0944 2.00000 116 -6.9528 2.00000 117 -6.8002 2.00000 118 -6.7877 2.00000 119 -6.7102 2.00000 120 -6.6826 2.00000 121 -6.6365 2.00000 122 -6.6081 2.00000 123 -6.5029 2.00000 124 -6.4135 2.00000 125 -6.2828 2.00000 126 -6.0947 2.00000 127 -6.0326 2.00000 128 -5.9805 2.00000 129 -5.8951 2.00000 130 -5.8949 2.00000 131 -5.8664 2.00000 132 -5.7896 2.00000 133 -5.5079 2.00000 134 -5.4362 2.00000 135 -5.2428 2.00000 136 -5.2283 2.00000 137 -4.9904 2.00000 138 -4.9359 2.00000 139 -4.8629 2.00000 140 -4.7055 2.00000 141 -4.5677 2.00000 142 -4.4335 2.00000 143 -4.3969 2.00000 144 -4.3178 2.00000 145 -4.2196 2.00000 146 -4.1787 2.00000 147 -3.9401 2.00000 148 -3.9073 2.00000 149 -3.7727 2.00000 150 -3.7716 2.00000 151 -3.6770 2.00000 152 -3.6749 2.00000 153 -3.4427 2.00000 154 -3.3846 2.00000 155 -2.4789 2.00000 156 -2.3951 2.00000 157 -2.2116 2.00000 158 -2.1259 2.00000 159 -1.9185 1.96592 160 -1.8875 1.78600 161 -1.8420 0.96416 162 -0.6902 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-.471E+02 0.242E+03 -.473E+01 0.475E+01 -.511E+01 -.742E-04 0.135E-03 -.129E-03 -.327E+02 0.186E+02 -.122E+02 0.390E+02 -.209E+02 0.837E+01 -.632E+01 0.230E+01 0.382E+01 -.148E-03 0.663E-04 0.297E-03 ----------------------------------------------------------------------------------------------- 0.115E+02 0.501E+02 0.879E+02 0.220E-12 0.473E-12 0.217E-12 -.114E+02 -.501E+02 -.880E+02 0.100E-01 0.228E-02 0.655E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11189 -0.10306 15.11210 0.013397 -0.001423 -0.027819 3.49335 4.84723 15.11210 0.013397 -0.001423 -0.027819 6.87084 9.09227 21.20909 0.010835 0.000225 -0.018795 3.26561 4.14197 21.20909 0.010835 0.000225 -0.018795 3.13399 8.12606 18.86285 -0.042678 0.039689 -0.068322 3.87054 1.66218 12.57768 0.010692 0.030300 0.076262 6.73922 3.17577 18.86285 -0.042678 0.039689 -0.068322 0.26531 6.61248 12.57768 0.010692 0.030300 0.076262 0.77093 2.36105 18.71274 0.017356 -0.008406 -0.022393 6.42997 7.63953 12.38991 -0.005362 -0.002457 -0.014709 4.37617 7.31135 18.71274 0.017356 -0.008406 -0.022393 2.82474 2.68923 12.38991 -0.005362 -0.002457 -0.014709 3.19154 8.78540 20.26478 0.001216 -0.008978 0.007010 3.86842 0.60838 11.59439 0.004518 -0.022660 -0.014615 6.79678 3.83511 20.26478 0.001216 -0.008978 0.007010 0.26318 5.55867 11.59439 0.004518 -0.022660 -0.014615 3.03671 9.16188 17.85929 0.036812 -0.026359 0.043893 3.63517 1.02583 13.99750 -0.002577 0.026681 -0.005684 6.64195 4.21159 17.85929 0.036812 -0.026359 0.043893 0.02994 5.97612 13.99750 -0.002577 0.026681 -0.005684 1.96660 7.19733 18.87632 0.019077 -0.004189 -0.001752 5.21772 2.34977 12.68703 -0.042464 -0.011305 -0.010660 5.57183 2.24703 18.87632 0.019077 -0.004189 -0.001752 1.61249 7.30006 12.68703 -0.042464 -0.011305 -0.010660 1.32464 0.78957 16.36616 -0.009522 0.014750 0.013629 5.37240 8.92611 14.33494 0.051756 -0.017901 0.048483 4.92988 5.73986 16.36616 -0.009522 0.014750 0.013629 1.76717 3.97581 14.33494 0.051756 -0.017901 0.048483 2.13649 4.94238 16.88307 0.010699 -0.044259 -0.008727 4.84658 4.79354 13.66767 -0.015644 -0.036607 -0.010074 5.74172 -0.00792 16.88307 0.010699 -0.044259 -0.008727 1.24134 9.74384 13.66767 -0.015644 -0.036607 -0.010074 0.54668 7.84293 15.79889 -0.056584 -0.079261 -0.020398 6.61479 1.93364 14.74450 -0.029263 -0.028093 0.052493 4.15192 2.89263 15.79889 -0.056584 -0.079261 -0.020398 3.00955 6.88394 14.74450 -0.029263 -0.028093 0.052493 1.13942 0.59059 20.58414 0.048943 0.030584 -0.035250 1.27791 7.92211 21.92437 0.015414 -0.022232 -0.044747 4.74465 5.54088 20.58414 0.048943 0.030584 -0.035250 4.88314 2.97181 21.92437 0.015414 -0.022232 -0.044747 1.67253 5.40036 20.76726 0.015266 0.010889 -0.045878 1.96022 2.71304 22.08370 0.049549 0.022221 0.009485 5.27777 0.45007 20.76726 0.015266 0.010889 -0.045878 5.56545 7.66333 22.08370 0.049549 0.022221 0.009485 3.41021 5.09859 23.13157 -0.071838 0.058941 -0.063218 3.19635 3.18755 19.45978 0.012331 0.013670 0.031916 7.01545 0.14830 23.13157 -0.071838 0.058941 -0.063218 6.80159 8.13784 19.45978 0.012331 0.013670 0.031916 1.05686 1.41804 17.06299 -0.007223 -0.025450 -0.000694 5.69325 8.41575 13.50213 0.024648 -0.037737 -0.036548 4.66210 6.36834 17.06299 -0.007223 -0.025450 -0.000694 2.08801 3.46545 13.50213 0.024648 -0.037737 -0.036548 1.97624 0.19208 16.78634 -0.012933 0.008678 0.011877 4.70204 9.62593 14.05887 -0.046230 0.042207 -0.011158 5.58148 5.14237 16.78634 -0.012933 0.008678 0.011877 1.09680 4.67564 14.05887 -0.046230 0.042207 -0.011158 1.39813 4.45461 16.46499 0.008843 0.009159 -0.001824 5.72662 5.25608 13.75963 0.003414 -0.000509 0.016484 5.00337 9.40491 16.46499 0.008843 0.009159 -0.001824 2.12139 0.30578 13.75963 0.003414 -0.000509 0.016484 1.78571 5.84349 17.01968 -0.038672 0.041578 -0.029273 4.98364 3.99170 13.08896 -0.004287 0.043282 0.048946 5.39095 0.89320 17.01968 -0.038672 0.041578 -0.029273 1.37840 8.94199 13.08896 -0.004287 0.043282 0.048946 1.50835 7.77921 15.57958 0.026005 0.018759 -0.026084 6.06272 2.05273 13.85756 0.008933 0.003062 -0.033184 5.11358 2.82892 15.57958 0.026005 0.018759 -0.026084 2.45749 7.00302 13.85756 0.008933 0.003062 -0.033184 0.19054 7.12920 15.15343 -0.007337 0.036122 0.047141 0.22127 2.46015 14.60301 0.031288 0.013722 -0.030099 3.79577 2.17890 15.15343 -0.007337 0.036122 0.047141 3.82650 7.41045 14.60301 0.031288 0.013722 -0.030099 0.95015 1.18711 19.78124 0.015799 -0.027897 0.017088 1.17749 6.96275 21.69641 0.021017 0.053469 0.012835 4.55538 6.13741 19.78124 0.015799 -0.027897 0.017088 4.78272 2.01245 21.69641 0.021017 0.053469 0.012835 1.96534 0.07061 20.35247 -0.050058 0.020771 -0.022018 2.07487 8.18492 21.37045 -0.015065 -0.008003 0.039725 5.57057 5.02091 20.35247 -0.050058 0.020771 -0.022018 5.68010 3.23463 21.37045 -0.015065 -0.008003 0.039725 0.87792 4.83192 20.51930 -0.043539 -0.024269 0.029547 1.13461 2.99275 22.51288 -0.004116 0.012449 -0.007471 4.48315 -0.11837 20.51930 -0.043539 -0.024269 0.029547 4.73985 7.94304 22.51288 -0.004116 0.012449 -0.007471 1.83637 6.00143 19.96575 -0.021153 -0.005336 0.051141 1.69535 1.91603 21.53477 -0.009662 -0.033306 -0.005657 5.44161 1.05113 19.96575 -0.021153 -0.005336 0.051141 5.30058 6.86633 21.53477 -0.009662 -0.033306 -0.005657 2.63621 5.42482 23.62390 0.015468 0.005080 0.008705 2.40650 3.11833 18.87664 -0.013413 -0.013866 -0.003579 6.24144 0.47453 23.62390 0.015468 0.005080 0.008705 6.01173 8.06862 18.87664 -0.013413 -0.013866 -0.003579 0.32941 -0.39618 23.74420 0.034022 -0.071276 0.068416 0.39721 7.84255 18.96557 0.042321 0.005489 -0.014446 3.93465 4.55412 23.74420 0.034022 -0.071276 0.068416 4.00244 2.89225 18.96557 0.042321 0.005489 -0.014446 ----------------------------------------------------------------------------------- total drift: 0.104790 0.023758 -0.020112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5508202610 eV energy without entropy= -504.5342597838 energy(sigma->0) = -504.54254002 d Force = 0.5311607E-03[ 0.838E-04, 0.978E-03] d Energy = 0.5367324E-03-0.557E-05 d Force =-0.1547046E+01[-0.154E+01,-0.156E+01] d Ewald =-0.1547051E+01 0.460E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1001339E-02 (-0.9662087E-01) number of electron 320.0000015 magnetization augmentation part 24.2753363 magnetization free energy = -0.499351248545E+03 energy without entropy= -0.499334049733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2168991E-02 (-0.1914144E-02) number of electron 320.0000015 magnetization augmentation part 24.2900921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6485 0.6485 free energy = -0.499353417535E+03 energy without entropy= -0.499340053522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.8028178E-03 (-0.1395472E-03) number of electron 320.0000015 magnetization augmentation part 24.2595319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 1.0788 0.2080 free energy = -0.499354220353E+03 energy without entropy= -0.499333855774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1313414E-02 (-0.6434951E-04) number of electron 320.0000015 magnetization augmentation part 24.2820933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 2.0808 0.9737 0.1892 free energy = -0.499352906940E+03 energy without entropy= -0.499337227219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1003056E-04 (-0.3545529E-04) number of electron 320.0000015 magnetization augmentation part 24.2779909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 2.1753 0.8962 0.8962 0.1885 free energy = -0.499352896909E+03 energy without entropy= -0.499336146888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5396327E-05 (-0.1690193E-04) number of electron 320.0000015 magnetization augmentation part 24.2791514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 2.2194 0.9552 0.9552 0.1883 0.2928 free energy = -0.499352902305E+03 energy without entropy= -0.499336412890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5595248E-05 (-0.1833485E-04) number of electron 320.0000015 magnetization augmentation part 24.2792924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 2.3595 1.1272 1.1272 0.7855 0.1885 0.1962 free energy = -0.499352896710E+03 energy without entropy= -0.499336444877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1972949E-05 (-0.2375098E-05) number of electron 320.0000015 magnetization augmentation part 24.2792924 magnetization free energy = -0.499352894737E+03 energy without entropy= -0.499336394283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5636 2 -41.5636 3 -44.5419 4 -44.5419 5 -99.8517 6 -96.0161 7 -99.8517 8 -96.0163 9 -79.6092 10 -75.7070 11 -79.6092 12 -75.7070 13 -79.8336 14 -75.3329 15 -79.8336 16 -75.3329 17 -79.1837 18 -76.1498 19 -79.1837 20 -76.1499 21 -79.5666 22 -75.9629 23 -79.5666 24 -75.9629 25 -78.3654 26 -77.0738 27 -78.3654 28 -77.0738 29 -78.7055 30 -76.5249 31 -78.7055 32 -76.5250 33 -77.4639 34 -77.3919 35 -77.4639 36 -77.3920 37 -80.5231 38 -80.5838 39 -80.5231 40 -80.5838 41 -80.4797 42 -80.8196 43 -80.4797 44 -80.8196 45 -81.7397 46 -79.8135 47 -81.7397 48 -79.8135 49 -42.2980 50 -39.6543 51 -42.2980 52 -39.6542 53 -42.0940 54 -40.1347 55 -42.0940 56 -40.1347 57 -42.4128 58 -39.7922 59 -42.4128 60 -39.7922 61 -42.4941 62 -39.7232 63 -42.4941 64 -39.7232 65 -41.1587 66 -39.6303 67 -41.1587 68 -39.6303 69 -40.1955 70 -41.1525 71 -40.1954 72 -41.1525 73 -43.3398 74 -44.1092 75 -43.3398 76 -44.1092 77 -43.7661 78 -43.7841 79 -43.7661 80 -43.7841 81 -43.5391 82 -44.9146 83 -43.5391 84 -44.9146 85 -43.4224 86 -43.8057 87 -43.4224 88 -43.8057 89 -45.5896 90 -43.2138 91 -45.5896 92 -43.2138 93 -45.4746 94 -43.0772 95 -45.4746 96 -43.0772 E-fermi : -1.8423 XC(G=0): -4.3367 alpha+bet : -3.1374 Fermi energy: -1.8422997276 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2852 2.00000 2 -28.2686 2.00000 3 -26.4156 2.00000 4 -26.4089 2.00000 5 -25.5944 2.00000 6 -25.5506 2.00000 7 -25.3588 2.00000 8 -25.3359 2.00000 9 -25.2009 2.00000 10 -25.0127 2.00000 11 -24.9277 2.00000 12 -24.9021 2.00000 13 -24.4803 2.00000 14 -24.4739 2.00000 15 -24.4243 2.00000 16 -24.4045 2.00000 17 -24.1339 2.00000 18 -24.1194 2.00000 19 -24.1088 2.00000 20 -24.0879 2.00000 21 -23.9435 2.00000 22 -23.8308 2.00000 23 -23.4444 2.00000 24 -23.4312 2.00000 25 -23.1198 2.00000 26 -23.1044 2.00000 27 -22.1745 2.00000 28 -22.1651 2.00000 29 -21.8320 2.00000 30 -21.8296 2.00000 31 -21.6071 2.00000 32 -21.5237 2.00000 33 -21.2086 2.00000 34 -21.1168 2.00000 35 -20.3416 2.00000 36 -20.3100 2.00000 37 -20.2783 2.00000 38 -20.2427 2.00000 39 -20.1109 2.00000 40 -20.0234 2.00000 41 -14.6185 2.00000 42 -14.2993 2.00000 43 -14.2818 2.00000 44 -14.1885 2.00000 45 -13.6212 2.00000 46 -13.4529 2.00000 47 -13.2818 2.00000 48 -13.2195 2.00000 49 -13.1240 2.00000 50 -12.8164 2.00000 51 -12.7647 2.00000 52 -12.6402 2.00000 53 -12.5377 2.00000 54 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-2.4830 2.00000 156 -2.3983 2.00000 157 -2.2101 2.00000 158 -2.1250 2.00000 159 -1.9171 1.96568 160 -1.8866 1.78930 161 -1.8404 0.95741 162 -0.6846 0.00000 163 -0.0488 0.00000 164 -0.0271 0.00000 165 0.6658 0.00000 166 0.9852 0.00000 167 1.4010 0.00000 168 1.5567 0.00000 169 1.7279 0.00000 170 1.7538 0.00000 171 2.0495 0.00000 172 2.1307 0.00000 173 2.4071 0.00000 174 2.4697 0.00000 175 2.6462 0.00000 176 2.6969 0.00000 177 2.7569 0.00000 178 2.8394 0.00000 179 2.9832 0.00000 180 3.0586 0.00000 181 3.0738 0.00000 182 3.1501 0.00000 183 3.1615 0.00000 184 3.3483 0.00000 185 3.3598 0.00000 186 3.4688 0.00000 187 3.5165 0.00000 188 3.5954 0.00000 189 3.6333 0.00000 190 3.7797 0.00000 191 3.7956 0.00000 192 4.0024 0.00000 193 4.0204 0.00000 194 4.1552 0.00000 195 4.2096 0.00000 196 4.2218 0.00000 197 4.2424 0.00000 198 4.3709 0.00000 199 4.4607 0.00000 200 4.4957 0.00000 201 4.6090 0.00000 202 4.7313 0.00000 203 4.9097 0.00000 204 4.9443 0.00000 205 4.9653 0.00000 206 4.9819 0.00000 207 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-5.20077 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78553.50126 78678.13515-85201.27427 -286.69529 571.06870 95.48894 Hartree 83355.51840 83597.68370-77642.27231 -109.85822 262.83603 76.21161 E(xc) -1469.72169 -1470.36934 -1472.53129 -1.01309 1.62817 0.13159 Local ************************158509.90966 352.29752 -755.58870 -173.48761 n-local -844.28067 -838.36984 -852.19966 -1.94505 2.36840 0.87720 augment 206.13614 211.71284 217.96498 2.78722 -5.21171 0.23280 Kinetic 6054.55821 6121.13086 6229.78877 43.73926 -77.05854 1.19916 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68739 -6.75107 -5.77340 0.03632 0.16093 -0.03975 ------------------------------------------------------------------------------------- Total 2.31925 -3.58948 -3.64887 -0.65134 0.20328 0.61395 in kB 2.00199 -3.09845 -3.14971 -0.56224 0.17547 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0.231E+01 0.381E+01 -.108E-03 0.955E-04 0.236E-03 -.470E+02 0.426E+02 -.237E+03 0.517E+02 -.474E+02 0.242E+03 -.467E+01 0.477E+01 -.510E+01 -.118E-03 0.166E-03 0.551E-04 -.326E+02 0.186E+02 -.123E+02 0.389E+02 -.209E+02 0.849E+01 -.631E+01 0.231E+01 0.381E+01 -.108E-03 0.878E-04 0.220E-03 ----------------------------------------------------------------------------------------------- 0.121E+02 0.502E+02 0.880E+02 -.128E-12 0.455E-12 0.294E-11 -.120E+02 -.501E+02 -.882E+02 0.137E-01 -.869E-04 0.150E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11322 -0.10348 15.11297 0.016572 -0.003162 -0.031807 3.49202 4.84682 15.11297 0.016572 -0.003162 -0.031807 6.87089 9.09271 21.20748 0.018417 -0.002035 -0.009733 3.26566 4.14242 21.20748 0.018417 -0.002035 -0.009733 3.13359 8.12631 18.86129 -0.003872 0.026800 -0.013497 3.87037 1.66211 12.57861 -0.020335 -0.004496 0.024658 6.73882 3.17601 18.86129 -0.003872 0.026800 -0.013497 0.26514 6.61241 12.57861 -0.020335 -0.004496 0.024658 0.77184 2.36188 18.71267 -0.005576 0.000541 -0.029383 6.42903 7.63941 12.38906 0.011484 -0.023622 -0.006318 4.37707 7.31217 18.71267 -0.005576 0.000541 -0.029383 2.82379 2.68911 12.38906 0.011484 -0.023622 -0.006318 3.19173 8.78626 20.26414 -0.002347 -0.022413 -0.018424 3.86837 0.60648 11.59575 0.001339 0.025329 0.021618 6.79696 3.83596 20.26414 -0.002347 -0.022413 -0.018424 0.26314 5.55678 11.59575 0.001339 0.025329 0.021618 3.03731 9.16203 17.85821 0.026157 -0.016467 0.024926 3.63496 1.02610 13.99870 -0.004734 0.028624 -0.007402 6.64255 4.21173 17.85821 0.026157 -0.016467 0.024926 0.02972 5.97639 13.99870 -0.004734 0.028624 -0.007402 1.96672 7.19696 18.87504 0.024737 0.011016 -0.003427 5.21686 2.34979 12.68699 -0.032274 -0.006290 -0.006696 5.57196 2.24666 18.87504 0.024737 0.011016 -0.003427 1.61162 7.30009 12.68699 -0.032274 -0.006290 -0.006696 1.32322 0.79011 16.36705 -0.008910 0.007939 0.012979 5.37232 8.92447 14.33497 0.025144 -0.002754 0.021664 4.92846 5.74040 16.36705 -0.008910 0.007939 0.012979 1.76709 3.97418 14.33497 0.025144 -0.002754 0.021664 2.13282 4.94365 16.88256 0.017288 -0.023431 -0.008990 4.84635 4.79296 13.66890 -0.006866 -0.015711 0.009038 5.73805 -0.00664 16.88256 0.017288 -0.023431 -0.008990 1.24111 9.74326 13.66890 -0.006866 -0.015711 0.009038 0.54714 7.84222 15.80059 -0.031708 -0.068927 -0.018548 6.61448 1.93322 14.74430 -0.010345 -0.013084 0.049457 4.15237 2.89193 15.80059 -0.031708 -0.068927 -0.018548 3.00925 6.88351 14.74430 -0.010345 -0.013084 0.049457 1.14126 0.59068 20.58319 0.029833 0.030076 -0.005339 1.27947 7.92190 21.92639 0.002615 -0.008160 -0.036353 4.74649 5.54098 20.58319 0.029833 0.030076 -0.005339 4.88470 2.97161 21.92639 0.002615 -0.008160 -0.036353 1.67324 5.40210 20.76630 0.010304 -0.026207 0.000970 1.96131 2.71281 22.08284 0.007066 0.014092 0.011856 5.27847 0.45180 20.76630 0.010304 -0.026207 0.000970 5.56654 7.66311 22.08284 0.007066 0.014092 0.011856 3.41140 5.09671 23.13260 -0.035896 0.027444 -0.037780 3.19740 3.18925 19.45806 -0.001754 0.006554 0.007108 7.01663 0.14642 23.13260 -0.035896 0.027444 -0.037780 6.80264 8.13955 19.45806 -0.001754 0.006554 0.007108 1.05434 1.41767 17.06419 -0.009967 -0.019104 0.002456 5.69248 8.41351 13.50106 0.024784 -0.025176 -0.020299 4.65957 6.36796 17.06419 -0.009967 -0.019104 0.002456 2.08724 3.46321 13.50106 0.024784 -0.025176 -0.020299 1.97480 0.19312 16.78802 -0.011313 0.006253 0.008390 4.70156 9.62557 14.05891 -0.019854 0.013713 -0.000683 5.58003 5.14342 16.78802 -0.011313 0.006253 0.008390 1.09632 4.67527 14.05891 -0.019854 0.013713 -0.000683 1.39742 4.45305 16.46299 0.001144 0.003410 -0.004598 5.72658 5.25557 13.76217 -0.005898 -0.005302 0.011552 5.00266 9.40334 16.46299 0.001144 0.003410 -0.004598 2.12135 0.30527 13.76217 -0.005898 -0.005302 0.011552 1.77949 5.84506 17.01317 -0.032524 0.027518 -0.029669 4.98368 3.99195 13.09015 -0.001859 0.028445 0.035981 5.38472 0.89477 17.01317 -0.032524 0.027518 -0.029669 1.37845 8.94224 13.09015 -0.001859 0.028445 0.035981 1.50930 7.78037 15.58009 -0.001468 0.015928 -0.023389 6.06271 2.05267 13.85749 0.006962 0.000797 -0.032373 5.11454 2.83007 15.58009 -0.001468 0.015928 -0.023389 2.45748 7.00297 13.85749 0.006962 0.000797 -0.032373 0.19070 7.12900 15.15515 -0.004963 0.031173 0.041556 0.22133 2.45995 14.60228 0.016555 0.001902 -0.024167 3.79593 2.17871 15.15515 -0.004963 0.031173 0.041556 3.82656 7.41025 14.60228 0.016555 0.001902 -0.024167 0.95217 1.18769 19.78163 0.009474 -0.016054 -0.003407 1.17951 6.96288 21.69855 0.015489 0.038391 0.009374 4.55740 6.13799 19.78163 0.009474 -0.016054 -0.003407 4.78475 2.01259 21.69855 0.015489 0.038391 0.009374 1.96695 0.07115 20.35181 -0.030904 0.006015 -0.026314 2.07526 8.18515 21.37188 0.000219 -0.001680 0.030737 5.57219 5.02145 20.35181 -0.030904 0.006015 -0.026314 5.68049 3.23486 21.37188 0.000219 -0.001680 0.030737 0.87952 4.83228 20.51737 -0.041017 -0.013235 0.028657 1.13476 2.99346 22.51137 0.029089 0.004514 -0.022761 4.48475 -0.11802 20.51737 -0.041017 -0.013235 0.028657 4.73999 7.94375 22.51137 0.029089 0.004514 -0.022761 1.83720 6.00469 19.96767 -0.019145 0.008715 0.009151 1.69558 1.91445 21.53498 0.001029 -0.014386 0.003885 5.44244 1.05439 19.96767 -0.019145 0.008715 0.009151 5.30081 6.86475 21.53498 0.001029 -0.014386 0.003885 2.64025 5.42893 23.62473 -0.000063 0.011055 0.014155 2.40626 3.11782 18.87554 0.012505 -0.011133 0.015511 6.24549 0.47863 23.62473 -0.000063 0.011055 0.014155 6.01150 8.06811 18.87554 0.012505 -0.011133 0.015511 0.32631 -0.40259 23.74648 0.010066 -0.043758 0.033248 0.39854 7.84299 18.96415 0.025321 0.010343 -0.007571 3.93154 4.54770 23.74648 0.010066 -0.043758 0.033248 4.00378 2.89269 18.96415 0.025321 0.010343 -0.007571 ----------------------------------------------------------------------------------- total drift: 0.076917 0.012646 -0.026264 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5536694755 eV energy without entropy= -504.5371690217 energy(sigma->0) = -504.54541925 d Force = 0.2825382E-02[ 0.201E-02, 0.364E-02] d Energy = 0.2849215E-02-0.238E-04 d Force =-0.7884167E+01[-0.787E+01,-0.790E+01] d Ewald =-0.7884158E+01-0.884E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002849 1 .order -0.002825 -0.003638 -0.002013 (g-gl).g = 0.125E-01 g.g = 0.129E-01 gl.gl = 0.947E-02 g(Force) = 0.129E-01 g(Stress)= 0.000E+00 ortho = 0.310E-03 gamma = 1.31574 trial = 0.27318 opt step = 0.61139 (harmonic = 0.61139) maximal distance =0.00918164 next E = -504.554892 (d E = -0.00407) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1495136E-02 (-0.1479843E+00) number of electron 320.0000015 magnetization augmentation part 24.2703404 magnetization free energy = -0.499351401574E+03 energy without entropy= -0.499334087867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3335129E-02 (-0.2928047E-02) number of electron 320.0000015 magnetization augmentation part 24.2887400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6469 0.6469 free energy = -0.499354736703E+03 energy without entropy= -0.499342327959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1154102E-02 (-0.2146036E-03) number of electron 320.0000015 magnetization augmentation part 24.2514929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6465 1.0815 0.2116 free energy = -0.499355890805E+03 energy without entropy= -0.499335055372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1954329E-02 (-0.9750728E-04) number of electron 320.0000015 magnetization augmentation part 24.2788855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 2.0841 0.9735 0.1921 free energy = -0.499353936475E+03 energy without entropy= -0.499338564405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1916392E-04 (-0.5263105E-04) number of electron 320.0000015 magnetization augmentation part 24.2735431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 2.1889 0.9238 0.9238 0.1913 free energy = -0.499353917311E+03 energy without entropy= -0.499337128291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2955068E-05 (-0.1008650E-04) number of electron 320.0000015 magnetization augmentation part 24.2753058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 2.2672 0.1912 0.9596 0.9596 0.5960 free energy = -0.499353914356E+03 energy without entropy= -0.499337527733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8978826E-05 (-0.2173743E-04) number of electron 320.0000015 magnetization augmentation part 24.2751949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 2.3773 1.1182 1.1182 0.8002 0.1912 0.2021 free energy = -0.499353923335E+03 energy without entropy= -0.499337528682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1027120E-04 (-0.9902741E-05) number of electron 320.0000015 magnetization augmentation part 24.2750484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 2.3935 1.4279 0.9992 0.9992 0.9880 0.1911 0.1966 free energy = -0.499353913064E+03 energy without entropy= -0.499337476731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7783674E-06 (-0.3195011E-06) number of electron 320.0000015 magnetization augmentation part 24.2750484 magnetization free energy = -0.499353913842E+03 energy without entropy= -0.499337476254E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5708 2 -41.5708 3 -44.5470 4 -44.5470 5 -99.8509 6 -96.0195 7 -99.8509 8 -96.0196 9 -79.6041 10 -75.7085 11 -79.6041 12 -75.7085 13 -79.8231 14 -75.3270 15 -79.8231 16 -75.3268 17 -79.1904 18 -76.1566 19 -79.1904 20 -76.1568 21 -79.5703 22 -75.9702 23 -79.5703 24 -75.9701 25 -78.3680 26 -77.0729 27 -78.3680 28 -77.0729 29 -78.7034 30 -76.5306 31 -78.7034 32 -76.5306 33 -77.4715 34 -77.3980 35 -77.4715 36 -77.3980 37 -80.5243 38 -80.5846 39 -80.5243 40 -80.5846 41 -80.4799 42 -80.8144 43 -80.4799 44 -80.8144 45 -81.7346 46 -79.8084 47 -81.7346 48 -79.8084 49 -42.2999 50 -39.6407 51 -42.2999 52 -39.6406 53 -42.0968 54 -40.1230 55 -42.0968 56 -40.1231 57 -42.4140 58 -39.7934 59 -42.4140 60 -39.7934 61 -42.4850 62 -39.7367 63 -42.4850 64 -39.7368 65 -41.1573 66 -39.6394 67 -41.1573 68 -39.6395 69 -40.2053 70 -41.1494 71 -40.2053 72 -41.1494 73 -43.3494 74 -44.1151 75 -43.3494 76 -44.1151 77 -43.7682 78 -43.7899 79 -43.7682 80 -43.7899 81 -43.5331 82 -44.8981 83 -43.5331 84 -44.8981 85 -43.4379 86 -43.7916 87 -43.4379 88 -43.7916 89 -45.5896 90 -43.1974 91 -45.5896 92 -43.1974 93 -45.4533 94 -43.0681 95 -45.4533 96 -43.0681 E-fermi : -1.8410 XC(G=0): -4.3291 alpha+bet : -3.1374 Fermi energy: -1.8410149039 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2792 2.00000 2 -28.2625 2.00000 3 -26.4060 2.00000 4 -26.3993 2.00000 5 -25.5884 2.00000 6 -25.5422 2.00000 7 -25.3623 2.00000 8 -25.3361 2.00000 9 -25.2021 2.00000 10 -25.0157 2.00000 11 -24.9315 2.00000 12 -24.9049 2.00000 13 -24.4724 2.00000 14 -24.4652 2.00000 15 -24.4204 2.00000 16 -24.4005 2.00000 17 -24.1370 2.00000 18 -24.1137 2.00000 19 -24.1121 2.00000 20 -24.0841 2.00000 21 -23.9315 2.00000 22 -23.8183 2.00000 23 -23.4419 2.00000 24 -23.4288 2.00000 25 -23.1233 2.00000 26 -23.1078 2.00000 27 -22.1778 2.00000 28 -22.1687 2.00000 29 -21.8362 2.00000 30 -21.8336 2.00000 31 -21.5978 2.00000 32 -21.5141 2.00000 33 -21.2147 2.00000 34 -21.1227 2.00000 35 -20.3340 2.00000 36 -20.2973 2.00000 37 -20.2825 2.00000 38 -20.2458 2.00000 39 -20.1108 2.00000 40 -20.0286 2.00000 41 -14.6186 2.00000 42 -14.2879 2.00000 43 -14.2700 2.00000 44 -14.1862 2.00000 45 -13.6232 2.00000 46 -13.4559 2.00000 47 -13.2692 2.00000 48 -13.2089 2.00000 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-3.7716 2.00000 151 -3.6780 2.00000 152 -3.6739 2.00000 153 -3.4496 2.00000 154 -3.3915 2.00000 155 -2.4883 2.00000 156 -2.4026 2.00000 157 -2.2081 2.00000 158 -2.1240 2.00000 159 -1.9157 1.96536 160 -1.8856 1.79304 161 -1.8388 0.95028 162 -0.6781 0.00000 163 -0.0529 0.00000 164 -0.0274 0.00000 165 0.6621 0.00000 166 0.9839 0.00000 167 1.4064 0.00000 168 1.5545 0.00000 169 1.7289 0.00000 170 1.7579 0.00000 171 2.0471 0.00000 172 2.1306 0.00000 173 2.4063 0.00000 174 2.4673 0.00000 175 2.6476 0.00000 176 2.6937 0.00000 177 2.7624 0.00000 178 2.8369 0.00000 179 2.9866 0.00000 180 3.0526 0.00000 181 3.0766 0.00000 182 3.1508 0.00000 183 3.1591 0.00000 184 3.3482 0.00000 185 3.3567 0.00000 186 3.4700 0.00000 187 3.5145 0.00000 188 3.5949 0.00000 189 3.6308 0.00000 190 3.7770 0.00000 191 3.7989 0.00000 192 3.9977 0.00000 193 4.0229 0.00000 194 4.1576 0.00000 195 4.2074 0.00000 196 4.2262 0.00000 197 4.2438 0.00000 198 4.3697 0.00000 199 4.4618 0.00000 200 4.4952 0.00000 201 4.6152 0.00000 202 4.7307 0.00000 203 4.9108 0.00000 204 4.9454 0.00000 205 4.9651 0.00000 206 4.9838 0.00000 207 5.0893 0.00000 208 5.1923 0.00000 209 5.3018 0.00000 210 5.3288 0.00000 211 5.3652 0.00000 212 5.3849 0.00000 213 5.4764 0.00000 214 5.5542 0.00000 215 5.5705 0.00000 216 5.6187 0.00000 217 5.6553 0.00000 218 5.6908 0.00000 219 5.7912 0.00000 220 5.8061 0.00000 221 5.8264 0.00000 222 5.8968 0.00000 223 5.9360 0.00000 224 6.0048 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2729 2.00000 2 -28.2645 2.00000 3 -26.4042 2.00000 4 -26.4008 2.00000 5 -25.5774 2.00000 6 -25.5542 2.00000 7 -25.3593 2.00000 8 -25.3460 2.00000 9 -25.1586 2.00000 10 -25.0625 2.00000 11 -24.9362 2.00000 12 -24.9227 2.00000 13 -24.5206 2.00000 14 -24.5134 2.00000 15 -24.4147 2.00000 16 -24.4048 2.00000 17 -24.1766 2.00000 18 -24.1714 2.00000 19 -24.0078 2.00000 20 -23.9816 2.00000 21 -23.8908 2.00000 22 -23.8190 2.00000 23 -23.4421 2.00000 24 -23.4355 2.00000 25 -23.1181 2.00000 26 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----------------------------------------------------------------------------------- total drift: 0.069204 0.008002 -0.019805 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5549415564 eV energy without entropy= -504.5385039684 energy(sigma->0) = -504.54672276 d Force = 0.1228131E-02[-0.355E-04, 0.249E-02] d Energy = 0.1272081E-02-0.439E-04 d Force =-0.9720430E+01[-0.970E+01,-0.974E+01] d Ewald =-0.9720415E+01-0.154E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8447759E-03 (-0.7980771E-01) number of electron 320.0000015 magnetization augmentation part 24.2799308 magnetization free energy = -0.499354757840E+03 energy without entropy= -0.499339441848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2648566E-02 (-0.1674598E-02) number of electron 320.0000015 magnetization augmentation part 24.2560323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4280 0.4280 free energy = -0.499357406406E+03 energy without entropy= -0.499337151188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4990549E-03 (-0.1526659E-03) number of electron 320.0000015 magnetization augmentation part 24.2897424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 1.1074 0.2039 free energy = -0.499356907351E+03 energy without entropy= -0.499344884713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.8304370E-03 (-0.4138122E-04) number of electron 320.0000015 magnetization augmentation part 24.2749512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 2.1986 0.9535 0.1959 free energy = -0.499356076914E+03 energy without entropy= -0.499339283701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8694227E-05 (-0.3111220E-04) number of electron 320.0000015 magnetization augmentation part 24.2768351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0932 2.1631 0.1958 1.0069 1.0069 free energy = -0.499356085608E+03 energy without entropy= -0.499339620943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8032803E-06 (-0.7486902E-05) number of electron 320.0000015 magnetization augmentation part 24.2768351 magnetization free energy = -0.499356086411E+03 energy without entropy= -0.499339657091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5715 2 -41.5714 3 -44.5515 4 -44.5515 5 -99.8465 6 -96.0146 7 -99.8465 8 -96.0155 9 -79.5991 10 -75.7098 11 -79.5991 12 -75.7079 13 -79.8246 14 -75.3306 15 -79.8246 16 -75.3331 17 -79.1825 18 -76.1489 19 -79.1825 20 -76.1491 21 -79.5670 22 -75.9590 23 -79.5670 24 -75.9607 25 -78.3646 26 -77.0700 27 -78.3646 28 -77.0699 29 -78.6949 30 -76.5341 31 -78.6949 32 -76.5342 33 -77.4740 34 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5572006767 eV energy without entropy= -504.5407713560 energy(sigma->0) = -504.54898602 d Force = 0.2242376E-02[ 0.139E-02, 0.310E-02] d Energy = 0.2259120E-02-0.167E-04 d Force =-0.1297815E+02[-0.130E+02,-0.130E+02] d Ewald =-0.1297813E+02-0.130E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002259 1 .order -0.002242 -0.003096 -0.001388 (g-gl).g = 0.934E-02 g.g = 0.916E-02 gl.gl = 0.129E-01 g(Force) = 0.916E-02 g(Stress)= 0.000E+00 ortho =-0.105E-03 gamma = 0.72319 trial = 0.34082 opt step = 0.61781 (harmonic = 0.61781) maximal distance =0.00723970 next E = -504.557748 (d E = -0.00281) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3958791E-03 (-0.5267076E-01) number of electron 320.0000014 magnetization augmentation part 24.2805296 magnetization free energy = -0.499355689729E+03 energy without entropy= -0.499340185964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1763826E-02 (-0.1175262E-02) number of electron 320.0000014 magnetization augmentation part 24.2616260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4207 0.4207 free energy = -0.499357453555E+03 energy without entropy= -0.499337909569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2935155E-03 (-0.4227205E-03) number of electron 320.0000014 magnetization augmentation part 24.2882266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6579 1.1140 0.2019 free energy = -0.499357160040E+03 energy without entropy= -0.499344222511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5768914E-03 (-0.4355842E-04) number of electron 320.0000014 magnetization augmentation part 24.2766739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0124 1.9061 0.9353 0.1958 free energy = -0.499356583148E+03 energy without entropy= -0.499339937798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.3139449E-03 (-0.2790531E-03) number of electron 320.0000014 magnetization augmentation part 24.2797693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 2.2337 0.9485 0.1986 0.1986 free energy = -0.499356897093E+03 energy without entropy= -0.499341159823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3104517E-03 (-0.1149782E-03) number of electron 320.0000014 magnetization augmentation part 24.2781163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 2.3077 1.0154 1.0154 0.1980 0.2145 free energy = -0.499356586642E+03 energy without entropy= -0.499340216601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1196360E-05 (-0.8535370E-05) number of electron 320.0000014 magnetization augmentation part 24.2781163 magnetization free energy = -0.499356585445E+03 energy without entropy= -0.499340199006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5709 2 -41.5709 3 -44.5550 4 -44.5550 5 -99.8424 6 -96.0125 7 -99.8424 8 -96.0122 9 -79.5946 10 -75.7090 11 -79.5946 12 -75.7101 13 -79.8254 14 -75.3371 15 -79.8254 16 -75.3355 17 -79.1755 18 -76.1429 19 -79.1755 20 -76.1430 21 -79.5639 22 -75.9522 23 -79.5639 24 -75.9513 25 -78.3604 26 -77.0663 27 -78.3604 28 -77.0662 29 -78.6862 30 -76.5364 31 -78.6862 32 -76.5363 33 -77.4759 34 -77.3871 35 -77.4760 36 -77.3872 37 -80.5300 38 -80.5969 39 -80.5300 40 -80.5969 41 -80.4746 42 -80.8112 43 -80.4746 44 -80.8112 45 -81.7312 46 -79.8051 47 -81.7312 48 -79.8051 49 -42.2958 50 -39.6161 51 -42.2958 52 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0.023396 5.44431 1.06454 19.97191 -0.025990 -0.015563 -0.018890 5.30190 6.86047 21.53603 0.022712 0.027911 0.023396 2.65137 5.44124 23.62770 0.015566 0.000454 -0.009770 2.40690 3.11612 18.87355 0.006021 -0.009574 0.003307 6.25661 0.49095 23.62770 0.015566 0.000454 -0.009770 6.01214 8.06641 18.87355 0.006021 -0.009574 0.003307 0.31677 -0.42125 23.75268 -0.044353 0.023642 -0.050265 0.40249 7.84473 18.96011 -0.021972 0.021345 0.007385 3.92201 4.52904 23.75268 -0.044353 0.023642 -0.050265 4.00773 2.89444 18.96011 -0.021972 0.021345 0.007385 ----------------------------------------------------------------------------------- total drift: 0.076799 0.000542 -0.014282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5577718485 eV energy without entropy= -504.5413854096 energy(sigma->0) = -504.54957863 d Force = 0.5749443E-03[ 0.216E-04, 0.113E-02] d Energy = 0.5711718E-03 0.377E-05 d Force =-0.1052913E+02[-0.105E+02,-0.105E+02] d Ewald =-0.1052912E+02-0.738E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2537459E-04 (-0.1166828E+00) number of electron 320.0000012 magnetization augmentation part 24.2788178 magnetization free energy = -0.499356561267E+03 energy without entropy= -0.499340004505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2170582E-02 (-0.2399246E-02) number of electron 320.0000012 magnetization augmentation part 24.2805406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0254 1.0254 free energy = -0.499358731849E+03 energy without entropy= -0.499342866678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6986120E-04 (-0.5151070E-04) number of electron 320.0000012 magnetization augmentation part 24.2713918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 1.0828 0.5031 free energy = -0.499358801710E+03 energy without entropy= -0.499340529149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4673549E-04 (-0.4290551E-04) number of electron 320.0000012 magnetization augmentation part 24.2884796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 2.0731 1.0093 0.1899 free energy = -0.499358848446E+03 energy without entropy= -0.499345037822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2852094E-03 (-0.2767138E-04) number of electron 320.0000012 magnetization augmentation part 24.2803241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 2.3442 1.0253 1.0253 0.1910 free energy = -0.499358563237E+03 energy without entropy= -0.499342326334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1030422E-04 (-0.1453032E-04) number of electron 320.0000012 magnetization augmentation part 24.2799436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 2.3761 1.0504 1.0504 0.1910 0.3378 free energy = -0.499358573541E+03 energy without entropy= -0.499342248519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2565626E-05 (-0.1388547E-04) number of electron 320.0000012 magnetization augmentation part 24.2797686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 2.4135 1.1360 1.1360 0.6834 0.1899 0.2021 free energy = -0.499358570975E+03 energy without entropy= -0.499342205238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2751320E-05 (-0.2500842E-05) number of electron 320.0000012 magnetization augmentation part 24.2797686 magnetization free energy = -0.499358568224E+03 energy without entropy= -0.499342189549E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5772 2 -41.5772 3 -44.5559 4 -44.5559 5 -99.8388 6 -96.0146 7 -99.8388 8 -96.0143 9 -79.5964 10 -75.7147 11 -79.5964 12 -75.7148 13 -79.8286 14 -75.3242 15 -79.8286 16 -75.3241 17 -79.1717 18 -76.1535 19 -79.1717 20 -76.1534 21 -79.5526 22 -75.9570 23 -79.5526 24 -75.9568 25 -78.3596 26 -77.0747 27 -78.3596 28 -77.0747 29 -78.6816 30 -76.5482 31 -78.6816 32 -76.5482 33 -77.4827 34 -77.3884 35 -77.4827 36 -77.3883 37 -80.5278 38 -80.6002 39 -80.5278 40 -80.6002 41 -80.4716 42 -80.8082 43 -80.4716 44 -80.8082 45 -81.7272 46 -79.8047 47 -81.7272 48 -79.8047 49 -42.2900 50 -39.6218 51 -42.2900 52 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0.886E+01 -.630E+01 0.232E+01 0.378E+01 -.628E-04 0.154E-03 -.109E-02 ----------------------------------------------------------------------------------------------- 0.137E+02 0.502E+02 0.885E+02 0.753E-12 -.338E-12 0.126E-11 -.137E+02 -.503E+02 -.883E+02 0.174E-01 -.622E-02 -.285E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11707 -0.10521 15.11424 0.005898 0.007756 -0.006892 3.48817 4.84509 15.11424 0.005898 0.007756 -0.006892 6.87297 9.09416 21.20147 0.029507 -0.004897 0.011518 3.26774 4.14387 21.20147 0.029507 -0.004897 0.011518 3.13489 8.12811 18.85782 -0.002824 -0.006378 -0.018909 3.86729 1.66055 12.58200 0.031565 -0.023294 0.005915 6.74012 3.17781 18.85782 -0.002824 -0.006378 -0.018909 0.26205 6.61085 12.58200 0.031565 -0.023294 0.005915 0.77356 2.36507 18.71023 0.025111 -0.032405 -0.015991 6.42670 7.63613 12.38649 -0.044076 0.013840 0.015534 4.37879 7.31537 18.71023 0.025111 -0.032405 -0.015991 2.82146 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7.00247 13.85564 0.006560 -0.012082 0.013771 0.19082 7.12882 15.16297 -0.015821 -0.032341 -0.019563 0.22126 2.45816 14.59862 0.010057 -0.011792 -0.001584 3.79605 2.17852 15.16297 -0.015821 -0.032341 -0.019563 3.82650 7.40846 14.59862 0.010057 -0.011792 -0.001584 0.95981 1.19003 19.78108 -0.009797 0.000086 -0.018852 1.18761 6.96378 21.70684 -0.006375 -0.003888 -0.002595 4.56505 6.14032 19.78108 -0.009797 0.000086 -0.018852 4.79285 2.01349 21.70684 -0.006375 -0.003888 -0.002595 1.97275 0.07232 20.34730 -0.017740 -0.009358 -0.014853 2.07823 8.18654 21.37837 0.027729 0.014766 0.005097 5.57799 5.02262 20.34730 -0.017740 -0.009358 -0.014853 5.68346 3.23624 21.37837 0.027729 0.014766 0.005097 0.88348 4.83394 20.51180 -0.020199 0.016709 0.033080 1.13808 2.99648 22.50384 -0.004990 0.025308 0.000659 4.48871 -0.11635 20.51180 -0.020199 0.016709 0.033080 4.74331 7.94677 22.50384 -0.004990 0.025308 0.000659 1.83912 6.01814 19.97267 -0.030592 -0.049494 0.012689 1.69752 1.90930 21.53690 0.016029 -0.001346 -0.000392 5.44436 1.06784 19.97267 -0.030592 -0.049494 0.012689 5.30276 6.85959 21.53690 0.016029 -0.001346 -0.000392 2.65522 5.44549 23.62867 0.022995 -0.004940 -0.014688 2.40755 3.11533 18.87324 0.008654 -0.008365 0.001547 6.26045 0.49519 23.62867 0.022995 -0.004940 -0.014688 6.01279 8.06562 18.87324 0.008654 -0.008365 0.001547 0.31267 -0.42711 23.75378 -0.009909 -0.012812 -0.007769 0.40346 7.84580 18.95890 0.002287 0.010833 -0.011274 3.91791 4.52318 23.75378 -0.009909 -0.012812 -0.007769 4.00870 2.89551 18.95890 0.002287 0.010833 -0.011274 ----------------------------------------------------------------------------------- total drift: 0.078876 -0.029016 -0.009850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5601158492 eV energy without entropy= -504.5437371745 energy(sigma->0) = -504.55192651 d Force = 0.2326354E-02[ 0.120E-02, 0.345E-02] d Energy = 0.2344001E-02-0.176E-04 d Force =-0.1458342E+02[-0.146E+02,-0.146E+02] d Ewald =-0.1458343E+02 0.113E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002344 1 .order -0.002326 -0.003453 -0.001200 (g-gl).g = 0.924E-02 g.g = 0.955E-02 gl.gl = 0.916E-02 g(Force) = 0.955E-02 g(Stress)= 0.000E+00 ortho = 0.781E-04 gamma = 1.00860 trial = 0.35846 opt step = 0.54925 (harmonic = 0.54925) maximal distance =0.00650377 next E = -504.560417 (d E = -0.00265) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4122453E-03 (-0.3309751E-01) number of electron 320.0000011 magnetization augmentation part 24.2800526 magnetization free energy = -0.499358158730E+03 energy without entropy= -0.499341667546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6226369E-03 (-0.6831851E-03) number of electron 320.0000011 magnetization augmentation part 24.2818679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 0.9985 free energy = -0.499358781367E+03 energy without entropy= -0.499342899320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1245849E-03 (-0.1970959E-04) number of electron 320.0000011 magnetization augmentation part 24.2734118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 1.0725 0.2931 free energy = -0.499358905952E+03 energy without entropy= -0.499340846528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1538561E-03 (-0.1354408E-04) number of electron 320.0000011 magnetization augmentation part 24.2834291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 2.0922 1.0001 0.1870 free energy = -0.499358752096E+03 energy without entropy= -0.499343163634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2635680E-04 (-0.8764330E-05) number of electron 320.0000011 magnetization augmentation part 24.2808119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 2.3184 1.0147 1.0147 0.1865 free energy = -0.499358725739E+03 energy without entropy= -0.499342379766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) 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-.211E+02 0.885E+01 -.631E+01 0.233E+01 0.378E+01 0.205E-04 0.801E-04 0.138E-03 ----------------------------------------------------------------------------------------------- 0.139E+02 0.504E+02 0.883E+02 0.306E-12 0.224E-12 -.144E-11 -.138E+02 -.504E+02 -.884E+02 0.111E-01 -.453E-02 0.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11742 -0.10544 15.11414 0.002083 0.009494 0.001827 3.48782 4.84486 15.11414 0.002083 0.009494 0.001827 6.87354 9.09431 21.20073 0.028625 -0.004630 0.013739 3.26831 4.14402 21.20073 0.028625 -0.004630 0.013739 3.13551 8.12851 18.85751 -0.028664 -0.020064 -0.027067 3.86685 1.66059 12.58301 0.036897 -0.067555 -0.045140 6.74074 3.17822 18.85751 -0.028664 -0.020064 -0.027067 0.26161 6.61089 12.58301 0.036897 -0.067555 -0.045140 0.77362 2.36541 18.70959 0.044827 -0.041184 -0.011837 6.42637 7.63541 12.38627 -0.057486 0.030700 0.019148 4.37886 7.31571 18.70959 0.044827 -0.041184 -0.011837 2.82113 2.68511 12.38627 -0.057486 0.030700 0.019148 3.19199 8.78745 20.25855 0.013604 0.010624 0.046341 3.86795 0.60133 11.60389 -0.009657 0.014382 0.017152 6.79723 3.83716 20.25855 0.013604 0.010624 0.046341 0.26271 5.55163 11.60389 -0.009657 0.014382 0.017152 3.04062 9.16241 17.85393 -0.003540 0.021927 -0.007791 3.63346 1.02952 14.00311 -0.022953 -0.004684 0.036882 6.64586 4.21211 17.85393 -0.003540 0.021927 -0.007791 0.02822 5.97981 14.00311 -0.022953 -0.004684 0.036882 1.96967 7.19764 18.86982 0.018829 0.015794 0.036599 5.21185 2.34970 12.68689 0.031124 0.019607 0.028830 5.57491 2.24735 18.86982 0.018829 0.015794 0.036599 1.60661 7.30000 12.68689 0.031124 0.019607 0.028830 1.31641 0.79199 16.37168 -0.021772 -0.003191 0.015501 5.37139 8.91866 14.33291 0.023270 -0.009097 -0.015517 4.92164 5.74228 16.37168 -0.021772 -0.003191 0.015501 1.76615 3.96837 14.33291 0.023270 -0.009097 -0.015517 2.11749 4.95068 16.87902 -0.003916 -0.012371 -0.066961 4.84525 4.79187 13.67730 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-0.032996 2.45774 7.00232 13.85527 0.008840 -0.013022 0.023210 0.19068 7.12863 15.16395 -0.012888 -0.031364 -0.017814 0.22117 2.45772 14.59806 0.022030 -0.005107 -0.000941 3.79591 2.17833 15.16395 -0.012888 -0.031364 -0.017814 3.82640 7.40801 14.59806 0.022030 -0.005107 -0.000941 0.96077 1.19041 19.78063 -0.010276 -0.005593 -0.006570 1.18869 6.96374 21.70790 -0.007641 0.010577 0.000295 4.56601 6.14070 19.78063 -0.010276 -0.005593 -0.006570 4.79392 2.01344 21.70790 -0.007641 0.010577 0.000295 1.97348 0.07232 20.34642 -0.025648 -0.005195 -0.008105 2.07892 8.18683 21.37933 0.024015 0.015290 0.005193 5.57872 5.02262 20.34642 -0.025648 -0.005195 -0.008105 5.68416 3.23654 21.37933 0.024015 0.015290 0.005193 0.88374 4.83428 20.51136 -0.019250 0.016417 0.034183 1.13851 2.99709 22.50280 0.009123 0.021107 -0.005726 4.48898 -0.11601 20.51136 -0.019250 0.016417 0.034183 4.74374 7.94738 22.50280 0.009123 0.021107 -0.005726 1.83915 6.01990 19.97308 -0.032873 -0.067843 0.029441 1.69798 1.90883 21.53736 0.012456 -0.017269 -0.012915 5.44438 1.06960 19.97308 -0.032873 -0.067843 0.029441 5.30322 6.85913 21.53736 0.012456 -0.017269 -0.012915 2.65726 5.44775 23.62918 0.028585 -0.008977 -0.017995 2.40790 3.11491 18.87307 0.010290 -0.008117 0.000978 6.26250 0.49745 23.62918 0.028585 -0.008977 -0.017995 6.01313 8.06520 18.87307 0.010290 -0.008117 0.000978 0.31049 -0.43023 23.75437 0.007517 -0.032090 0.014457 0.40398 7.84637 18.95826 0.015201 0.004824 -0.020943 3.91573 4.52006 23.75437 0.007517 -0.032090 0.014457 4.00921 2.89608 18.95826 0.015201 0.004824 -0.020943 ----------------------------------------------------------------------------------- total drift: 0.073305 -0.012550 -0.025008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5604668389 eV energy without entropy= -504.5441574659 energy(sigma->0) = -504.55231215 d Force = 0.3395204E-03[ 0.406E-04, 0.638E-03] d Energy = 0.3509897E-03-0.115E-04 d Force =-0.7747352E+01[-0.774E+01,-0.775E+01] d Ewald =-0.7747352E+01 0.827E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3325933E-03 (-0.1044688E+00) number of electron 320.0000008 magnetization augmentation part 24.2808290 magnetization free energy = -0.499358393146E+03 energy without entropy= -0.499342412932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2086648E-02 (-0.2224736E-02) number of electron 320.0000008 magnetization augmentation part 24.2750057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 0.9212 free energy = -0.499360479794E+03 energy without entropy= -0.499342976896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1082266E-02 (-0.5770976E-03) number of electron 320.0000008 magnetization augmentation part 24.2955187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 1.0957 0.2496 free energy = -0.499361562060E+03 energy without entropy= -0.499350296511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1270352E-02 (-0.9228485E-04) number of electron 320.0000008 magnetization augmentation part 24.2780033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 1.3029 0.7422 0.2327 free energy = -0.499360291708E+03 energy without entropy= -0.499343539242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2950783E-03 (-0.4760759E-03) number of electron 320.0000008 magnetization augmentation part 24.2829102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8979 2.1838 0.9721 0.2179 0.2179 free energy = -0.499360586786E+03 energy without entropy= -0.499345320191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3236780E-03 (-0.1072856E-03) number of electron 320.0000008 magnetization augmentation part 24.2804253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9489 2.2949 1.0014 1.0014 0.2235 0.2235 free energy = -0.499360263108E+03 energy without entropy= -0.499344141570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1434993E-05 (-0.1437643E-04) number of electron 320.0000008 magnetization augmentation part 24.2799548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 2.3659 1.1615 1.1615 0.6299 0.2241 0.2241 free energy = -0.499360261673E+03 energy without entropy= -0.499343984362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2720117E-07 (-0.6281202E-06) number of electron 320.0000008 magnetization augmentation part 24.2799548 magnetization free energy = -0.499360261701E+03 energy without entropy= -0.499344036756E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5814 2 -41.5813 3 -44.5568 4 -44.5568 5 -99.8350 6 -96.0161 7 -99.8350 8 -96.0159 9 -79.5940 10 -75.7054 11 -79.5940 12 -75.7063 13 -79.8265 14 -75.3261 15 -79.8265 16 -75.3247 17 -79.1701 18 -76.1640 19 -79.1701 20 -76.1642 21 -79.5454 22 -75.9599 23 -79.5454 24 -75.9590 25 -78.3557 26 -77.0818 27 -78.3557 28 -77.0819 29 -78.6752 30 -76.5594 31 -78.6752 32 -76.5592 33 -77.4839 34 -77.3909 35 -77.4839 36 -77.3909 37 -80.5252 38 -80.6054 39 -80.5252 40 -80.6054 41 -80.4703 42 -80.8024 43 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-.493E+02 0.242E+03 -.444E+01 0.494E+01 -.510E+01 -.149E-04 0.580E-04 0.191E-03 -.324E+02 0.188E+02 -.126E+02 0.387E+02 -.211E+02 0.881E+01 -.630E+01 0.233E+01 0.379E+01 0.112E-04 0.122E-03 0.271E-03 ----------------------------------------------------------------------------------------------- 0.140E+02 0.499E+02 0.884E+02 0.384E-12 0.512E-12 -.259E-12 -.139E+02 -.500E+02 -.884E+02 -.159E-02 0.708E-02 0.904E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11795 -0.10563 15.11403 -0.006079 0.010891 0.014314 3.48728 4.84466 15.11403 -0.006079 0.010891 0.014314 6.87503 9.09446 21.19978 0.024347 0.000871 0.014301 3.26979 4.14417 21.19978 0.024347 0.000871 0.014301 3.13597 8.12879 18.85647 0.002390 -0.020517 -0.011208 3.86683 1.65937 12.58382 -0.015446 0.033390 -0.034438 6.74121 3.17850 18.85647 0.002390 -0.020517 -0.011208 0.26160 6.60966 12.58382 -0.015446 0.033390 -0.034438 0.77459 2.36518 18.70833 0.028997 -0.022616 -0.008901 6.42472 7.63482 12.38627 -0.007098 -0.018573 0.020768 4.37982 7.31547 18.70833 0.028997 -0.022616 -0.008901 2.81949 2.68453 12.38627 -0.007098 -0.018573 0.020768 3.19223 8.78759 20.25813 0.022726 0.012962 0.039264 3.86760 0.60043 11.60549 -0.002736 -0.016217 -0.000935 6.79746 3.83729 20.25813 0.022726 0.012962 0.039264 0.26236 5.55073 11.60549 -0.002736 -0.016217 -0.000935 3.04124 9.16282 17.85307 -0.004012 0.021345 -0.004577 3.63257 1.03036 14.00448 -0.019105 -0.016320 0.044524 6.64647 4.21252 17.85307 -0.004012 0.021345 -0.004577 0.02734 5.98065 14.00448 -0.019105 -0.016320 0.044524 1.97090 7.19842 18.86968 -0.006811 0.000277 0.031820 5.21129 2.35000 12.68749 0.018020 0.008010 0.022892 5.57614 2.24813 18.86968 -0.006811 0.000277 0.031820 1.60606 7.30030 12.68749 0.018020 0.008010 0.022892 1.31457 0.79211 16.37290 -0.006574 -0.013218 0.019560 5.37156 8.91752 14.33162 0.022692 0.006706 0.034607 4.91980 5.74240 16.37290 -0.006574 -0.013218 0.019560 1.76632 3.96722 14.33162 0.022692 0.006706 0.034607 2.11434 4.95233 16.87672 0.025178 0.011270 -0.049567 4.84491 4.79153 13.67959 0.019325 -0.018283 -0.006347 5.71958 0.00203 16.87672 0.025178 0.011270 -0.049567 1.23968 9.74182 13.67959 0.019325 -0.018283 -0.006347 0.54993 7.83646 15.81132 -0.022852 0.001032 0.006775 6.61320 1.93316 14.74487 -0.015023 0.005156 -0.027574 4.15517 2.88616 15.81132 -0.022852 0.001032 0.006775 3.00797 6.88345 14.74487 -0.015023 0.005156 -0.027574 1.15165 0.59494 20.58189 0.005657 0.020480 -0.028531 1.28441 7.92423 21.93320 -0.003700 -0.009356 -0.040176 4.75689 5.54523 20.58189 0.005657 0.020480 -0.028531 4.88965 2.97393 21.93320 -0.003700 -0.009356 -0.040176 1.67719 5.40437 20.76529 0.003068 0.020323 -0.021000 1.96652 2.71107 22.07799 0.001423 0.037418 0.026003 5.28243 0.45408 20.76529 0.003068 0.020323 -0.021000 5.57175 7.66137 22.07799 0.001423 0.037418 0.026003 3.41697 5.08450 23.13937 0.001974 -0.011183 -0.038414 3.20395 3.19772 19.44863 -0.003338 -0.001729 0.024622 7.02220 0.13421 23.13937 0.001974 -0.011183 -0.038414 6.80918 8.14801 19.44863 -0.003338 -0.001729 0.024622 1.03892 1.41508 17.07161 -0.018799 -0.006095 -0.001088 5.69103 8.40257 13.49722 0.017804 0.010829 -0.016601 4.64416 6.36538 17.07161 -0.018799 -0.006095 -0.001088 2.08580 3.45227 13.49722 0.017804 0.010829 -0.016601 1.96681 0.19817 16.79731 -0.003665 -0.006536 -0.003313 4.70105 9.62041 14.06021 -0.001922 -0.012841 -0.021794 5.57205 5.14847 16.79731 -0.003665 -0.006536 -0.003313 1.09581 4.67011 14.06021 -0.001922 -0.012841 -0.021794 1.39382 4.44476 16.45237 -0.016034 -0.020596 -0.005772 5.72538 5.25255 13.77613 0.003638 0.015544 0.006466 4.99905 9.39505 16.45237 -0.016034 -0.020596 -0.005772 2.12015 0.30225 13.77613 0.003638 0.015544 0.006466 1.74535 5.85231 16.97545 -0.013698 0.018098 -0.021502 4.98385 3.99335 13.09812 -0.011145 0.001702 0.016702 5.35059 0.90202 16.97545 -0.013698 0.018098 -0.021502 1.37861 8.94364 13.09812 -0.011145 0.001702 0.016702 1.51036 7.78694 15.57958 -0.009750 -0.007405 -0.022878 6.06323 2.05153 13.85511 -0.002541 -0.007323 0.006826 5.11559 2.83665 15.57958 -0.009750 -0.007405 -0.022878 2.45800 7.00183 13.85511 -0.002541 -0.007323 0.006826 0.19020 7.12771 15.16522 0.000511 0.000789 0.010293 0.22143 2.45689 14.59713 0.013940 -0.007719 -0.000045 3.79543 2.17742 15.16522 0.000511 0.000789 0.010293 3.82666 7.40718 14.59713 0.013940 -0.007719 -0.000045 0.96215 1.19092 19.77977 -0.011902 -0.004637 0.000614 1.19030 6.96387 21.70965 -0.009660 0.030600 0.001651 4.56738 6.14121 19.77977 -0.011902 -0.004637 0.000614 4.79554 2.01358 21.70965 -0.009660 0.030600 0.001651 1.97419 0.07222 20.34482 -0.024123 -0.004040 -0.001533 2.08052 8.18760 21.38099 0.011711 0.013809 0.005898 5.57943 5.02251 20.34482 -0.024123 -0.004040 -0.001533 5.68575 3.23731 21.38099 0.011711 0.013809 0.005898 0.88381 4.83515 20.51129 -0.018602 0.013488 0.032187 1.13940 2.99849 22.50099 0.036536 0.013436 -0.019128 4.48904 -0.11514 20.51129 -0.018602 0.013488 0.032187 4.74463 7.94879 22.50099 0.036536 0.013436 -0.019128 1.83856 6.02148 19.97431 -0.026387 -0.063109 0.011294 1.69897 1.90774 21.53787 0.015346 -0.015374 -0.016988 5.44379 1.07119 19.97431 -0.026387 -0.063109 0.011294 5.30420 6.85803 21.53787 0.015346 -0.015374 -0.016988 2.66116 5.45128 23.62968 -0.023750 0.013504 0.015159 2.40866 3.11406 18.87282 0.020398 -0.005249 0.012197 6.26640 0.50098 23.62968 -0.023750 0.013504 0.015159 6.01390 8.06436 18.87282 0.020398 -0.005249 0.012197 0.30706 -0.43596 23.75562 -0.004040 -0.018441 0.001861 0.40511 7.84740 18.95680 0.013113 0.005447 -0.018288 3.91230 4.51434 23.75562 -0.004040 -0.018441 0.001861 4.01035 2.89710 18.95680 0.013113 0.005447 -0.018288 ----------------------------------------------------------------------------------- total drift: 0.103551 -0.007374 -0.022399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5628078240 eV energy without entropy= -504.5465828796 energy(sigma->0) = -504.55469535 d Force = 0.2334866E-02[ 0.148E-02, 0.319E-02] d Energy = 0.2340985E-02-0.612E-05 d Force =-0.1280289E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1280290E+02 0.793E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002341 1 .order -0.002335 -0.003193 -0.001477 (g-gl).g = 0.753E-02 g.g = 0.788E-02 gl.gl = 0.955E-02 g(Force) = 0.788E-02 g(Stress)= 0.000E+00 ortho = 0.213E-03 gamma = 0.78775 trial = 0.39662 opt step = 0.73787 (harmonic = 0.73787) maximal distance =0.00725285 next E = -504.563437 (d E = -0.00297) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1389107E-02 (-0.7730887E-01) number of electron 320.0000006 magnetization augmentation part 24.2798799 magnetization free energy = -0.499358872567E+03 energy without entropy= -0.499342879278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1499801E-02 (-0.1620225E-02) number of electron 320.0000006 magnetization augmentation part 24.2761071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 0.9936 free energy = -0.499360372368E+03 energy without entropy= -0.499343335716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5315690E-03 (-0.8721775E-04) number of electron 320.0000006 magnetization augmentation part 24.2922100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 1.0958 0.2553 free energy = -0.499360903937E+03 energy without entropy= -0.499348673130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6420446E-03 (-0.3735961E-04) number of electron 320.0000006 magnetization augmentation part 24.2772739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 2.0033 0.9729 0.2061 free energy = -0.499360261892E+03 energy without entropy= -0.499343520834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8084928E-04 (-0.9473334E-04) number of electron 320.0000006 magnetization augmentation part 24.2802837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 2.1715 0.9785 0.2022 0.2486 free energy = -0.499360342741E+03 energy without entropy= -0.499344473008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8950590E-04 (-0.9653876E-04) number of electron 320.0000006 magnetization augmentation part 24.2796875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 2.2830 1.0074 1.0074 0.2054 0.2054 free energy = -0.499360253236E+03 energy without entropy= -0.499344183132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2671080E-05 (-0.3551177E-05) number of electron 320.0000006 magnetization augmentation part 24.2796875 magnetization free energy = -0.499360250564E+03 energy without entropy= -0.499344079154E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5810 2 -41.5810 3 -44.5567 4 -44.5567 5 -99.8328 6 -96.0161 7 -99.8328 8 -96.0164 9 -79.5905 10 -75.6945 11 -79.5905 12 -75.6945 13 -79.8226 14 -75.3313 15 -79.8226 16 -75.3310 17 -79.1697 18 -76.1680 19 -79.1697 20 -76.1682 21 -79.5439 22 -75.9583 23 -79.5439 24 -75.9582 25 -78.3520 26 -77.0835 27 -78.3519 28 -77.0834 29 -78.6715 30 -76.5627 31 -78.6715 32 -76.5627 33 -77.4806 34 -77.3917 35 -77.4807 36 -77.3918 37 -80.5236 38 -80.6077 39 -80.5236 40 -80.6077 41 -80.4704 42 -80.7984 43 -80.4704 44 -80.7984 45 -81.7246 46 -79.8007 47 -81.7246 48 -79.8007 49 -42.2767 50 -39.6333 51 -42.2767 52 -39.6332 53 -42.0783 54 -40.1698 55 -42.0783 56 -40.1698 57 -42.3992 58 -39.8243 59 -42.3992 60 -39.8243 61 -42.4426 62 -39.7568 63 -42.4426 64 -39.7569 65 -41.1635 66 -39.6280 67 -41.1635 68 -39.6279 69 -40.2125 70 -41.1451 71 -40.2124 72 -41.1452 73 -43.3351 74 -44.1283 75 -43.3351 76 -44.1283 77 -43.7520 78 -43.8123 79 -43.7520 80 -43.8123 81 -43.5255 82 -44.8933 83 -43.5255 84 -44.8933 85 -43.3880 86 -43.7764 87 -43.3880 88 -43.7764 89 -45.6003 90 -43.1909 91 -45.6003 92 -43.1909 93 -45.4461 94 -43.0596 95 -45.4461 96 -43.0596 E-fermi : -1.8385 XC(G=0): -4.3183 alpha+bet : -3.1374 Fermi energy: -1.8384768649 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2806 2.00000 2 -28.2640 2.00000 3 -26.4008 2.00000 4 -26.3940 2.00000 5 -25.5838 2.00000 6 -25.5361 2.00000 7 -25.3701 2.00000 8 -25.3379 2.00000 9 -25.1838 2.00000 10 -25.0031 2.00000 11 -24.9197 2.00000 12 -24.8946 2.00000 13 -24.4641 2.00000 14 -24.4574 2.00000 15 -24.4330 2.00000 16 -24.4133 2.00000 17 -24.1272 2.00000 18 -24.1030 2.00000 19 -24.1014 2.00000 20 -24.0729 2.00000 21 -23.9367 2.00000 22 -23.8236 2.00000 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----------------------------------------------------------------------------------------------- 0.141E+02 0.495E+02 0.886E+02 -.853E-13 -.117E-12 -.199E-11 -.140E+02 -.496E+02 -.884E+02 0.230E-03 0.885E-02 -.160E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11841 -0.10580 15.11392 -0.013799 0.011346 0.024230 3.48682 4.84450 15.11392 -0.013799 0.011346 0.024230 6.87630 9.09459 21.19897 0.018160 0.004596 0.016399 3.27107 4.14430 21.19897 0.018160 0.004596 0.016399 3.13637 8.12903 18.85557 0.029541 -0.019630 0.002183 3.86682 1.65831 12.58451 -0.059390 0.119774 -0.024307 6.74161 3.17874 18.85557 0.029541 -0.019630 0.002183 0.26158 6.60860 12.58451 -0.059390 0.119774 -0.024307 0.77542 2.36498 18.70725 0.017962 -0.006532 -0.003411 6.42331 7.63432 12.38627 0.034952 -0.058371 0.023998 4.38065 7.31527 18.70725 0.017962 -0.006532 -0.003411 2.81808 2.68403 12.38627 0.034952 -0.058371 0.023998 3.19243 8.78770 20.25777 0.030734 0.014680 0.030360 3.86730 0.59966 11.60686 0.001762 -0.041666 -0.018271 6.79766 3.83741 20.25777 0.030734 0.014680 0.030360 0.26206 5.54995 11.60686 0.001762 -0.041666 -0.018271 3.04177 9.16317 17.85234 -0.003783 0.021819 -0.004319 3.63181 1.03108 14.00565 -0.013497 -0.023331 0.050962 6.64700 4.21288 17.85234 -0.003783 0.021819 -0.004319 0.02657 5.98138 14.00565 -0.013497 -0.023331 0.050962 1.97196 7.19909 18.86956 -0.022405 -0.011518 0.027650 5.21082 2.35026 12.68801 0.006855 -0.001909 0.016554 5.57720 2.24880 18.86956 -0.022405 -0.011518 0.027650 1.60558 7.30056 12.68801 0.006855 -0.001909 0.016554 1.31299 0.79221 16.37395 -0.000487 -0.017895 0.023771 5.37170 8.91653 14.33051 0.020206 0.016093 0.073288 4.91822 5.74250 16.37395 -0.000487 -0.017895 0.023771 1.76646 3.96623 14.33051 0.020206 0.016093 0.073288 2.11164 4.95374 16.87474 0.046849 0.030087 -0.031077 4.84463 4.79124 13.68155 0.033754 -0.018565 -0.009426 5.71687 0.00344 16.87474 0.046849 0.030087 -0.031077 1.23939 9.74153 13.68155 0.033754 -0.018565 -0.009426 0.55005 7.83627 15.81381 -0.017225 -0.033420 -0.028990 6.61257 1.93355 14.74429 0.005520 0.000163 -0.011171 4.15529 2.88597 15.81381 -0.017225 -0.033420 -0.028990 3.00733 6.88385 14.74429 0.005520 0.000163 -0.011171 1.15332 0.59610 20.58187 0.006230 0.016564 -0.036599 1.28452 7.92515 21.93350 0.014064 -0.030323 -0.046235 4.75855 5.54639 20.58187 0.006230 0.016564 -0.036599 4.88976 2.97486 21.93350 0.014064 -0.030323 -0.046235 1.67783 5.40448 20.76487 0.000550 0.013686 -0.001478 1.96787 2.71097 22.07719 -0.025289 0.047550 0.043244 5.28306 0.45418 20.76487 0.000550 0.013686 -0.001478 5.57310 7.66127 22.07719 -0.025289 0.047550 0.043244 3.41693 5.08277 23.14049 0.053513 -0.043733 -0.058420 3.20529 3.19894 19.44784 -0.012617 -0.004310 0.008149 7.02217 0.13248 23.14049 0.053513 -0.043733 -0.058420 6.81052 8.14924 19.44784 -0.012617 -0.004310 0.008149 1.03629 1.41466 17.07279 -0.017597 -0.006550 -0.001809 5.69114 8.40154 13.49718 0.025374 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0.18979 7.12692 15.16631 0.012049 0.028069 0.033795 0.22165 2.45617 14.59633 0.007057 -0.009962 0.000560 3.79502 2.17663 15.16631 0.012049 0.028069 0.033795 3.82689 7.40647 14.59633 0.007057 -0.009962 0.000560 0.96333 1.19135 19.77904 -0.013312 -0.003824 0.006688 1.19169 6.96398 21.71115 -0.011541 0.047628 0.002426 4.56857 6.14165 19.77904 -0.013312 -0.003824 0.006688 4.79692 2.01369 21.71115 -0.011541 0.047628 0.002426 1.97480 0.07213 20.34344 -0.022441 -0.003079 0.003766 2.08189 8.18827 21.38243 0.001540 0.012587 0.005958 5.58004 5.02242 20.34344 -0.022441 -0.003079 0.003766 5.68713 3.23797 21.38243 0.001540 0.012587 0.005958 0.88386 4.83590 20.51123 -0.017905 0.011005 0.030314 1.14016 2.99970 22.49944 0.060258 0.006818 -0.030848 4.48910 -0.11439 20.51123 -0.017905 0.011005 0.030314 4.74539 7.94999 22.49944 0.060258 0.006818 -0.030848 1.83805 6.02284 19.97537 -0.020781 -0.058913 -0.004477 1.69982 1.90680 21.53831 0.017917 -0.013434 -0.020758 5.44329 1.07255 19.97537 -0.020781 -0.058913 -0.004477 5.30505 6.85709 21.53831 0.017917 -0.013434 -0.020758 2.66452 5.45431 23.63011 -0.066963 0.032971 0.042895 2.40932 3.11334 18.87260 0.029402 -0.002518 0.021754 6.26975 0.50402 23.63011 -0.066963 0.032971 0.042895 6.01455 8.06363 18.87260 0.029402 -0.002518 0.021754 0.30411 -0.44088 23.75669 -0.014304 -0.005414 -0.010055 0.40609 7.84828 18.95555 0.011538 0.006079 -0.016392 3.90935 4.50941 23.75669 -0.014304 -0.005414 -0.010055 4.01132 2.89799 18.95555 0.011538 0.006079 -0.016392 ----------------------------------------------------------------------------------- total drift: 0.110540 -0.012159 0.009061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5634896157 eV energy without entropy= -504.5473182054 energy(sigma->0) = -504.55540391 d Force = 0.6915843E-03[ 0.113E-03, 0.127E-02] d Energy = 0.6817918E-03 0.979E-05 d Force =-0.1099198E+02[-0.110E+02,-0.110E+02] d Ewald =-0.1099198E+02 0.394E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3631694E-04 (-0.7390027E-01) number of electron 320.0000003 magnetization augmentation part 24.2780523 magnetization free energy = -0.499360216919E+03 energy without entropy= -0.499344116656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1394140E-02 (-0.1499749E-02) number of electron 320.0000003 magnetization augmentation part 24.2789843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 1.0077 free energy = -0.499361611058E+03 energy without entropy= -0.499345543644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6917324E-04 (-0.2638038E-04) number of electron 320.0000003 magnetization augmentation part 24.2787860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 1.0211 2.0808 free energy = -0.499361541885E+03 energy without entropy= -0.499345527724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2770776E-05 (-0.2163615E-04) number of electron 320.0000003 magnetization augmentation part 24.2771344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 2.2021 0.8915 0.8915 free energy = -0.499361544656E+03 energy without entropy= -0.499345138859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3306238E-04 (-0.6348740E-05) number of electron 320.0000003 magnetization augmentation part 24.2817496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 2.3418 1.0377 1.0377 0.1906 free energy = -0.499361577718E+03 energy without entropy= -0.499346421856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3907396E-04 (-0.2481073E-05) number of electron 320.0000003 magnetization augmentation part 24.2785036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 2.5403 1.1275 1.1275 0.7795 0.1949 free energy = -0.499361538644E+03 energy without entropy= -0.499345463337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1023716E-05 (-0.9412442E-06) number of electron 320.0000003 magnetization augmentation part 24.2785036 magnetization free energy = -0.499361539668E+03 energy without entropy= -0.499345532502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5780 2 -41.5780 3 -44.5558 4 -44.5558 5 -99.8290 6 -96.0170 7 -99.8290 8 -96.0168 9 -79.5888 10 -75.7037 11 -79.5888 12 -75.7042 13 -79.8153 14 -75.3296 15 -79.8153 16 -75.3289 17 -79.1660 18 -76.1610 19 -79.1660 20 -76.1610 21 -79.5391 22 -75.9583 23 -79.5391 24 -75.9579 25 -78.3466 26 -77.0822 27 -78.3466 28 -77.0822 29 -78.6633 30 -76.5641 31 -78.6633 32 -76.5641 33 -77.4771 34 -77.3896 35 -77.4771 36 -77.3896 37 -80.5239 38 -80.6107 39 -80.5239 40 -80.6107 41 -80.4668 42 -80.7928 43 -80.4668 44 -80.7928 45 -81.7236 46 -79.7972 47 -81.7236 48 -79.7972 49 -42.2717 50 -39.6293 51 -42.2717 52 -39.6293 53 -42.0750 54 -40.1707 55 -42.0750 56 -40.1707 57 -42.3870 58 -39.8220 59 -42.3871 60 -39.8220 61 -42.4313 62 -39.7632 63 -42.4313 64 -39.7631 65 -41.1562 66 -39.6331 67 -41.1562 68 -39.6330 69 -40.2040 70 -41.1422 71 -40.2040 72 -41.1422 73 -43.3365 74 -44.1378 75 -43.3365 76 -44.1378 77 -43.7518 78 -43.8134 79 -43.7518 80 -43.8134 81 -43.5192 82 -44.9000 83 -43.5192 84 -44.9000 85 -43.3950 86 -43.7606 87 -43.3950 88 -43.7606 89 -45.5878 90 -43.1889 91 -45.5878 92 -43.1889 93 -45.4449 94 -43.0516 95 -45.4449 96 -43.0516 E-fermi : -1.8400 XC(G=0): -4.3158 alpha+bet : -3.1374 Fermi energy: -1.8400222741 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289304 Edisp (eV): -5.20411 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78631.89624 78785.03623-85294.46865 -299.08077 571.91423 90.15071 Hartree 83446.60907 83694.75870-77735.71297 -115.73536 266.13029 75.00875 E(xc) -1469.77113 -1470.27290 -1472.51863 -1.04667 1.62801 0.12144 Local ************************158695.19694 368.63406 -761.12429 -168.01075 n-local -844.37561 -838.29255 -852.21055 -1.89153 2.24671 0.79268 augment 206.39291 211.37501 218.06800 2.92453 -5.10066 0.29338 Kinetic 6058.12502 6116.08924 6231.06994 45.64450 -75.22499 2.14157 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68011 -6.75229 -5.78512 0.03327 0.17160 -0.05552 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0.141E-02 -.441E+02 0.448E+02 -.237E+03 0.484E+02 -.497E+02 0.242E+03 -.438E+01 0.499E+01 -.509E+01 -.185E-03 0.182E-03 0.199E-03 -.323E+02 0.188E+02 -.126E+02 0.386E+02 -.211E+02 0.874E+01 -.629E+01 0.233E+01 0.379E+01 0.497E-04 0.874E-04 0.153E-02 -.441E+02 0.448E+02 -.237E+03 0.484E+02 -.497E+02 0.242E+03 -.438E+01 0.499E+01 -.509E+01 -.185E-03 0.185E-03 0.200E-03 -.323E+02 0.188E+02 -.126E+02 0.386E+02 -.211E+02 0.874E+01 -.629E+01 0.233E+01 0.379E+01 0.489E-04 0.123E-03 0.161E-02 ----------------------------------------------------------------------------------------------- 0.141E+02 0.495E+02 0.883E+02 0.128E-12 -.522E-12 0.412E-11 -.140E+02 -.496E+02 -.886E+02 0.869E-02 0.905E-02 0.322E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11903 -0.10582 15.11412 -0.017404 0.012847 0.031436 3.48621 4.84447 15.11412 -0.017404 0.012847 0.031436 6.87775 9.09477 21.19838 0.010094 0.008289 0.014781 3.27252 4.14448 21.19838 0.010094 0.008289 0.014781 3.13712 8.12903 18.85474 0.032922 -0.000365 0.014136 3.86608 1.65874 12.58488 -0.025655 0.046591 -0.010423 6.74235 3.17873 18.85474 0.032922 -0.000365 0.014136 0.26085 6.60904 12.58488 -0.025655 0.046591 -0.010423 0.77644 2.36470 18.70616 0.003232 0.007810 -0.000887 6.42237 7.63313 12.38656 0.012240 -0.032840 0.011931 4.38167 7.31500 18.70616 0.003232 0.007810 -0.000887 2.81714 2.68283 12.38656 0.012240 -0.032840 0.011931 3.19300 8.78799 20.25779 0.036251 0.010280 0.011939 3.86703 0.59840 11.60797 0.003792 -0.008461 0.010440 6.79823 3.83770 20.25779 0.036251 0.010280 0.011939 0.26180 5.54870 11.60797 0.003792 -0.008461 0.010440 3.04223 9.16378 17.85157 -0.000691 0.004155 0.013116 3.63091 1.03150 14.00741 -0.010458 -0.011557 0.028252 6.64747 4.21348 17.85157 -0.000691 0.004155 0.013116 0.02567 5.98179 14.00741 -0.010458 -0.011557 0.028252 1.97272 7.19960 18.86977 -0.023158 -0.013082 0.019582 5.21044 2.35049 12.68870 -0.013673 -0.005287 0.005256 5.57795 2.24930 18.86977 -0.023158 -0.013082 0.019582 1.60521 7.30078 12.68870 -0.013673 -0.005287 0.005256 1.31146 0.79209 16.37526 -0.005962 -0.014731 0.016126 5.37208 8.91577 14.33033 0.022976 0.009462 0.061783 4.91669 5.74239 16.37526 -0.005962 -0.014731 0.016126 1.76685 3.96547 14.33033 0.022976 0.009462 0.061783 2.10959 4.95547 16.87245 0.027245 0.028845 -0.036442 4.84476 4.79073 13.68334 0.031112 -0.005073 -0.003552 5.71483 0.00517 16.87245 0.027245 0.028845 -0.036442 1.23952 9.74103 13.68334 0.031112 -0.005073 -0.003552 0.54996 7.83568 15.81585 -0.005949 -0.035153 -0.043431 6.61203 1.93394 14.74360 0.020608 -0.006447 0.007610 4.15520 2.88539 15.81585 -0.005949 -0.035153 -0.043431 3.00679 6.88424 14.74360 0.020608 -0.006447 0.007610 1.15500 0.59742 20.58141 -0.005537 0.009107 -0.026328 1.28480 7.92568 21.93322 0.019620 -0.008123 -0.033201 4.76023 5.54771 20.58141 -0.005537 0.009107 -0.026328 4.89004 2.97539 21.93322 0.019620 -0.008123 -0.033201 1.67845 5.40475 20.76445 -0.008660 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0.30204 13.78033 0.000120 0.014102 0.003670 1.73539 5.85441 16.96364 -0.006930 0.011818 -0.022321 4.98351 3.99368 13.10114 -0.007080 -0.014083 0.003971 5.34062 0.90412 16.96364 -0.006930 0.011818 -0.022321 1.37828 8.94398 13.10114 -0.007080 -0.014083 0.003971 1.50985 7.78845 15.57787 -0.035109 -0.003216 -0.006880 6.06353 2.05067 13.85475 -0.018765 0.002016 -0.018640 5.11508 2.83815 15.57787 -0.035109 -0.003216 -0.006880 2.45829 7.00097 13.85475 -0.018765 0.002016 -0.018640 0.18954 7.12651 15.16778 0.010384 0.028983 0.035787 0.22196 2.45536 14.59557 0.002357 -0.009953 0.000445 3.79477 2.17621 15.16778 0.010384 0.028983 0.035787 3.82719 7.40565 14.59557 0.002357 -0.009953 0.000445 0.96431 1.19173 19.77840 -0.013882 0.003758 -0.000148 1.19289 6.96467 21.71263 -0.013492 0.026001 -0.007761 4.56955 6.14203 19.77840 -0.013882 0.003758 -0.000148 4.79812 2.01438 21.71263 -0.013492 0.026001 -0.007761 1.97512 0.07200 20.34216 -0.010756 -0.005680 0.003635 2.08324 8.18906 21.38388 0.001499 0.010374 -0.001485 5.58035 5.02230 20.34216 -0.010756 -0.005680 0.003635 5.68847 3.23877 21.38388 0.001499 0.010374 -0.001485 0.88370 4.83676 20.51154 -0.014353 0.008145 0.029210 1.14163 3.00095 22.49756 0.025525 0.019935 -0.013678 4.48893 -0.11354 20.51154 -0.014353 0.008145 0.029210 4.74686 7.95124 22.49756 0.025525 0.019935 -0.013678 1.83731 6.02344 19.97634 -0.011345 -0.043209 -0.029850 1.70086 1.90572 21.53848 0.027087 0.013952 -0.006641 5.44255 1.07315 19.97634 -0.011345 -0.043209 -0.029850 5.30609 6.85602 21.53848 0.027087 0.013952 -0.006641 2.66694 5.45764 23.63104 -0.028223 0.012968 0.015022 2.41031 3.11261 18.87265 0.022277 -0.000634 0.019522 6.27218 0.50735 23.63104 -0.028223 0.012968 0.015022 6.01554 8.06290 18.87265 0.022277 -0.000634 0.019522 0.30109 -0.44571 23.75760 -0.014500 -0.003221 -0.013079 0.40717 7.84921 18.95414 0.001609 0.010090 -0.006274 3.90633 4.50459 23.75760 -0.014500 -0.003221 -0.013079 4.01240 2.89891 18.95414 0.001609 0.010090 -0.006274 ----------------------------------------------------------------------------------- total drift: 0.064164 -0.022879 0.012811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5656469398 eV energy without entropy= -504.5496397735 energy(sigma->0) = -504.55764336 d Force = 0.2160696E-02[ 0.162E-02, 0.270E-02] d Energy = 0.2157324E-02 0.337E-05 d Force =-0.1274840E+02[-0.127E+02,-0.128E+02] d Ewald =-0.1274840E+02-0.616E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002157 1 .order -0.002161 -0.002699 -0.001622 (g-gl).g = 0.103E-01 g.g = 0.103E-01 gl.gl = 0.788E-02 g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho = 0.330E-03 gamma = 1.30923 trial = 0.25168 opt step = 0.63060 (harmonic = 0.63060) maximal distance =0.00834656 next E = -504.566871 (d E = -0.00338) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3021064E-02 (-0.1673786E+00) number of electron 319.9999999 magnetization augmentation part 24.2760669 magnetization free energy = -0.499358517581E+03 energy without entropy= -0.499342491380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3156876E-02 (-0.3409726E-02) number of electron 319.9999999 magnetization augmentation part 24.2781172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9890 0.9890 free energy = -0.499361674456E+03 energy without entropy= -0.499345860926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1228454E-03 (-0.4110741E-03) number of electron 319.9999999 magnetization augmentation part 24.2747626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7554 1.0543 0.4565 free energy = -0.499361797302E+03 energy without entropy= -0.499345449783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3172893E-04 (-0.1194420E-02) number of electron 319.9999999 magnetization augmentation part 24.2797852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 2.1636 0.9891 0.2106 free energy = -0.499361829031E+03 energy without entropy= -0.499346889980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3265960E-03 (-0.1042640E-03) number of electron 319.9999999 magnetization augmentation part 24.2754012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 2.2552 0.9441 0.7427 0.2154 free energy = -0.499361502435E+03 energy without entropy= -0.499345224991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5572959E-04 (-0.3933273E-04) number of electron 319.9999999 magnetization augmentation part 24.2812150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 2.3291 1.0441 1.0441 0.2111 0.2007 free energy = -0.499361558164E+03 energy without entropy= -0.499346870496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7170529E-04 (-0.5037516E-05) number of electron 319.9999999 magnetization augmentation part 24.2766166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9868 2.4545 1.1613 1.1613 0.7336 0.2157 0.1941 free energy = -0.499361486459E+03 energy without entropy= -0.499345469151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2205052E-06 (-0.1678259E-05) number of electron 319.9999999 magnetization augmentation part 24.2766166 magnetization free energy = -0.499361486239E+03 energy without entropy= -0.499345539232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5733 2 -41.5733 3 -44.5545 4 -44.5545 5 -99.8236 6 -96.0171 7 -99.8236 8 -96.0176 9 -79.5863 10 -75.7179 11 -79.5863 12 -75.7175 13 -79.8046 14 -75.3248 15 -79.8046 16 -75.3254 17 -79.1605 18 -76.1490 19 -79.1605 20 -76.1490 21 -79.5321 22 -75.9570 23 -79.5321 24 -75.9573 25 -78.3385 26 -77.0799 27 -78.3385 28 -77.0798 29 -78.6513 30 -76.5656 31 -78.6513 32 -76.5657 33 -77.4712 34 -77.3862 35 -77.4713 36 -77.3861 37 -80.5248 38 -80.6155 39 -80.5248 40 -80.6155 41 -80.4617 42 -80.7848 43 -80.4617 44 -80.7848 45 -81.7223 46 -79.7922 47 -81.7223 48 -79.7922 49 -42.2638 50 -39.6223 51 -42.2638 52 -39.6224 53 -42.0702 54 -40.1721 55 -42.0702 56 -40.1721 57 -42.3682 58 -39.8183 59 -42.3682 60 -39.8184 61 -42.4136 62 -39.7725 63 -42.4136 64 -39.7724 65 -41.1448 66 -39.6402 67 -41.1449 68 -39.6400 69 -40.1916 70 -41.1376 71 -40.1917 72 -41.1375 73 -43.3388 74 -44.1524 75 -43.3388 76 -44.1524 77 -43.7514 78 -43.8150 79 -43.7514 80 -43.8150 81 -43.5099 82 -44.9110 83 -43.5099 84 -44.9110 85 -43.4056 86 -43.7369 87 -43.4056 88 -43.7369 89 -45.5686 90 -43.1861 91 -45.5686 92 -43.1861 93 -45.4425 94 -43.0397 95 -45.4425 96 -43.0397 E-fermi : -1.8419 XC(G=0): -4.3151 alpha+bet : -3.1374 Fermi energy: -1.8418974859 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2578 2.00000 2 -28.2411 2.00000 3 -26.3859 2.00000 4 -26.3790 2.00000 5 -25.5792 2.00000 6 -25.5286 2.00000 7 -25.3788 2.00000 8 -25.3414 2.00000 9 -25.1812 2.00000 10 -25.0042 2.00000 11 -24.9223 2.00000 12 -24.8968 2.00000 13 -24.4529 2.00000 14 -24.4457 2.00000 15 -24.4229 2.00000 16 -24.4030 2.00000 17 -24.1113 2.00000 18 -24.0941 2.00000 19 -24.0878 2.00000 20 -24.0645 2.00000 21 -23.9100 2.00000 22 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----------------------------------------------------------------------------------------------- 0.140E+02 0.496E+02 0.891E+02 -.583E-12 0.348E-12 -.144E-11 -.140E+02 -.496E+02 -.890E+02 0.117E-01 0.128E-02 -.551E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11995 -0.10586 15.11442 -0.021426 0.015621 0.041167 3.48529 4.84444 15.11442 -0.021426 0.015621 0.041167 6.87994 9.09505 21.19750 -0.002327 0.013674 0.012398 3.27470 4.14475 21.19750 -0.002327 0.013674 0.012398 3.13824 8.12902 18.85348 0.036959 0.028711 0.030123 3.86497 1.65940 12.58545 0.023938 -0.062218 0.014113 6.74348 3.17872 18.85348 0.036959 0.028711 0.030123 0.25974 6.60969 12.58545 0.023938 -0.062218 0.014113 0.77798 2.36429 18.70452 -0.020242 0.032118 0.007726 6.42096 7.63133 12.38700 -0.022547 0.006732 -0.002993 4.38321 7.31459 18.70452 -0.020242 0.032118 0.007726 2.81572 2.68103 12.38700 -0.022547 0.006732 -0.002993 3.19385 8.78843 20.25782 0.044759 0.003925 -0.013860 3.86663 0.59651 11.60964 0.003184 0.039248 0.048096 6.79909 3.83814 20.25782 0.044759 0.003925 -0.013860 0.26139 5.54681 11.60964 0.003184 0.039248 0.048096 3.04293 9.16469 17.85042 0.006604 -0.024657 0.038269 3.62955 1.03213 14.01005 0.001379 0.004163 -0.009683 6.64817 4.21439 17.85042 0.006604 -0.024657 0.038269 0.02432 5.98242 14.01005 0.001379 0.004163 -0.009683 1.97385 7.20036 18.87010 -0.026981 -0.015647 0.007304 5.20987 2.35082 12.68976 -0.044415 -0.010805 -0.012305 5.57908 2.25007 18.87010 -0.026981 -0.015647 0.007304 1.60464 7.30112 12.68976 -0.044415 -0.010805 -0.012305 1.30915 0.79191 16.37722 -0.019241 -0.007970 0.004650 5.37266 8.91462 14.33006 0.026177 -0.002830 0.041602 4.91439 5.74221 16.37722 -0.019241 -0.007970 0.004650 1.76743 3.96433 14.33006 0.026177 -0.002830 0.041602 2.10651 4.95807 16.86900 -0.006428 0.022370 -0.049981 4.84496 4.78997 13.68602 0.023894 0.014521 0.011505 5.71175 0.00777 16.86900 -0.006428 0.022370 -0.049981 1.23972 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5.30765 6.85441 21.53874 0.040229 0.055025 0.014059 2.67059 5.46266 23.63245 0.030006 -0.018841 -0.027318 2.41180 3.11150 18.87273 0.011636 0.002233 0.016183 6.27583 0.51236 23.63245 0.030006 -0.018841 -0.027318 6.01703 8.06180 18.87273 0.011636 0.002233 0.016183 0.29654 -0.45297 23.75897 -0.015806 0.001191 -0.018038 0.40880 7.85060 18.95203 -0.013947 0.016237 0.008815 3.90178 4.49733 23.75897 -0.015806 0.001191 -0.018038 4.01403 2.90031 18.95203 -0.013947 0.016237 0.008815 ----------------------------------------------------------------------------------- total drift: 0.034412 -0.033311 0.042578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5668970179 eV energy without entropy= -504.5509500117 energy(sigma->0) = -504.55892351 d Force = 0.1202046E-02[-0.380E-04, 0.244E-02] d Energy = 0.1250078E-02-0.480E-04 d Force =-0.1915299E+02[-0.191E+02,-0.192E+02] d Ewald =-0.1915297E+02-0.245E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7243442E-03 (-0.1173849E+00) number of electron 319.9999996 magnetization augmentation part 24.2795324 magnetization free energy = -0.499360762115E+03 energy without entropy= -0.499345499781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2574636E-02 (-0.2405705E-02) number of electron 319.9999996 magnetization augmentation part 24.2669564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6464 0.6464 free energy = -0.499363336751E+03 energy without entropy= -0.499344966474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7087492E-03 (-0.1374462E-03) number of electron 319.9999996 magnetization augmentation part 24.2941278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 1.0315 0.2144 free energy = -0.499364045500E+03 energy without entropy= -0.499353675785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1218246E-02 (-0.4670424E-04) number of electron 319.9999996 magnetization augmentation part 24.2774637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 2.0103 0.9404 0.2103 free energy = -0.499362827254E+03 energy without entropy= -0.499346966668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1584017E-03 (-0.1697568E-03) number of electron 319.9999996 magnetization augmentation part 24.2768493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 2.1690 0.9395 0.2168 0.2168 free energy = -0.499362985656E+03 energy without entropy= -0.499347057972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1497360E-03 (-0.1159560E-03) number of electron 319.9999996 magnetization augmentation part 24.2770802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 2.2845 0.9791 0.9791 0.2087 0.2087 free energy = -0.499362835920E+03 energy without entropy= -0.499346860194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3309407E-05 (-0.3437641E-05) number of electron 319.9999996 magnetization augmentation part 24.2770802 magnetization free energy = -0.499362832611E+03 energy without entropy= -0.499346993303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5664 2 -41.5664 3 -44.5532 4 -44.5532 5 -99.8191 6 -96.0165 7 -99.8191 8 -96.0163 9 -79.5869 10 -75.7170 11 -79.5869 12 -75.7166 13 -79.7997 14 -75.3285 15 -79.7997 16 -75.3292 17 -79.1580 18 -76.1379 19 -79.1580 20 -76.1378 21 -79.5192 22 -75.9605 23 -79.5192 24 -75.9608 25 -78.3335 26 -77.0718 27 -78.3336 28 -77.0719 29 -78.6428 30 -76.5618 31 -78.6428 32 -76.5619 33 -77.4702 34 -77.3775 35 -77.4702 36 -77.3774 37 -80.5222 38 -80.6189 39 -80.5222 40 -80.6189 41 -80.4548 42 -80.7825 43 -80.4548 44 -80.7825 45 -81.7234 46 -79.7886 47 -81.7234 48 -79.7886 49 -42.2590 50 -39.6043 51 -42.2590 52 -39.6044 53 -42.0670 54 -40.1620 55 -42.0670 56 -40.1620 57 -42.3544 58 -39.8143 59 -42.3544 60 -39.8143 61 -42.4028 62 -39.7687 63 -42.4028 64 -39.7687 65 -41.1528 66 -39.6298 67 -41.1528 68 -39.6298 69 -40.2009 70 -41.1349 71 -40.2009 72 -41.1349 73 -43.3376 74 -44.1559 75 -43.3376 76 -44.1559 77 -43.7465 78 -43.8215 79 -43.7465 80 -43.8215 81 -43.5049 82 -44.9006 83 -43.5049 84 -44.9006 85 -43.3907 86 -43.7398 87 -43.3907 88 -43.7398 89 -45.5702 90 -43.1871 91 -45.5702 92 -43.1871 93 -45.4437 94 -43.0380 95 -45.4437 96 -43.0380 E-fermi : -1.8441 XC(G=0): -4.3163 alpha+bet : -3.1374 Fermi energy: -1.8440768483 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289316 Edisp (eV): -5.20624 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78672.25818 78827.95426-85339.40112 -303.67023 573.89322 89.41260 Hartree 83489.10829 83736.96956-77779.66205 -117.31455 268.11579 75.17310 E(xc) -1469.76130 -1470.23013 -1472.50357 -1.05410 1.63127 0.12026 Local ************************158783.40176 374.16620 -765.52846 -167.74270 n-local -844.28294 -838.27928 -852.35703 -1.99624 2.23037 0.76439 augment 206.42693 211.28028 218.08660 2.96078 -5.06923 0.32530 Kinetic 6058.45028 6114.69088 6231.61213 46.36047 -74.81270 2.57209 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67903 -6.74962 -5.79103 0.03219 0.17305 -0.05956 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0.318E-03 -.432E+02 0.453E+02 -.237E+03 0.475E+02 -.504E+02 0.242E+03 -.430E+01 0.505E+01 -.510E+01 0.830E-04 0.302E-07 0.383E-03 -.322E+02 0.187E+02 -.124E+02 0.384E+02 -.210E+02 0.856E+01 -.628E+01 0.233E+01 0.380E+01 -.157E-03 0.209E-03 0.648E-03 -.432E+02 0.453E+02 -.237E+03 0.475E+02 -.504E+02 0.242E+03 -.430E+01 0.505E+01 -.510E+01 0.832E-04 -.929E-06 0.383E-03 -.322E+02 0.187E+02 -.124E+02 0.384E+02 -.210E+02 0.856E+01 -.628E+01 0.233E+01 0.380E+01 -.156E-03 0.195E-03 0.615E-03 ----------------------------------------------------------------------------------------------- 0.144E+02 0.497E+02 0.890E+02 -.334E-12 -.281E-12 -.231E-12 -.144E+02 -.497E+02 -.890E+02 0.197E-01 -.703E-02 0.247E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12101 -0.10564 15.11530 -0.020253 0.017569 0.039819 3.48422 4.84465 15.11530 -0.020253 0.017569 0.039819 6.88163 9.09548 21.19699 -0.010563 0.014628 0.004485 3.27640 4.14518 21.19699 -0.010563 0.014628 0.004485 3.13971 8.12946 18.85295 -0.013589 0.004931 0.046792 3.86448 1.65893 12.58611 -0.001221 -0.052342 0.066654 6.74495 3.17917 18.85295 -0.013589 0.004931 0.046792 0.25924 6.60923 12.58611 -0.001221 -0.052342 0.066654 0.77887 2.36447 18.70334 -0.010932 0.031042 0.008490 6.41948 7.63001 12.38730 -0.021030 0.009139 -0.011031 4.38410 7.31477 18.70334 -0.010932 0.031042 0.008490 2.81425 2.67972 12.38730 -0.021030 0.009139 -0.011031 3.19524 8.78884 20.25762 0.047034 0.001791 -0.017091 3.86636 0.59564 11.61172 0.006286 0.016769 0.019089 6.80047 3.83854 20.25762 0.047034 0.001791 -0.017091 0.26113 5.54593 11.61172 0.006286 0.016769 0.019089 3.04359 9.16502 17.85011 0.005861 -0.017186 0.031610 3.62850 1.03269 14.01198 0.010350 0.001637 -0.033656 6.64883 4.21473 17.85011 0.005861 -0.017186 0.031610 0.02326 5.98298 14.01198 0.010350 0.001637 -0.033656 1.97432 7.20072 18.87048 0.005203 0.002816 0.005991 5.20872 2.35092 12.69040 -0.032281 -0.002182 -0.014298 5.57955 2.25042 18.87048 0.005203 0.002816 0.005991 1.60349 7.30122 12.69040 -0.032281 -0.002182 -0.014298 1.30702 0.79165 16.37885 -0.018029 -0.008083 -0.000208 5.37353 8.91368 14.33051 0.009882 0.000405 -0.000851 4.91226 5.74194 16.37885 -0.018029 -0.008083 -0.000208 1.76830 3.96338 14.33051 0.009882 0.000405 -0.000851 2.10398 4.96048 16.86549 -0.022690 0.007776 -0.050460 4.84550 4.78959 13.68833 0.009593 0.000369 0.010478 5.70921 0.01019 16.86549 -0.022690 0.007776 -0.050460 1.24026 9.73989 13.68833 0.009593 0.000369 0.010478 0.54999 7.83347 15.82039 -0.003018 -0.005283 -0.029401 6.61133 1.93468 14.74232 0.025257 -0.027353 0.021050 4.15522 2.88318 15.82039 -0.003018 -0.005283 -0.029401 3.00610 6.88498 14.74232 0.025257 -0.027353 0.021050 1.15919 0.60095 20.58006 -0.015621 -0.020673 -0.002197 1.28602 7.92754 21.93229 0.020328 0.026720 0.009692 4.76442 5.55124 20.58006 -0.015621 -0.020673 -0.002197 4.89126 2.97725 21.93229 0.020328 0.026720 0.009692 1.67980 5.40489 20.76448 -0.012873 -0.012906 0.054603 1.97229 2.71190 22.07559 0.012721 -0.016415 -0.006147 5.28503 0.45460 20.76448 -0.012873 -0.012906 0.054603 5.57753 7.66219 22.07559 0.012721 -0.016415 -0.006147 3.41861 5.07466 23.14208 -0.034772 0.004334 0.015018 3.20990 3.20272 19.44511 0.011994 -0.015235 0.001038 7.02384 0.12437 23.14208 -0.034772 0.004334 0.015018 6.81513 8.15301 19.44511 0.011994 -0.015235 0.001038 1.02594 1.41277 17.07696 -0.009101 -0.006819 0.005691 5.69288 8.39796 13.49470 0.012333 0.020915 0.006859 4.63118 6.36307 17.07696 -0.009101 -0.006819 0.005691 2.08764 3.44767 13.49470 0.012333 0.020915 0.006859 1.96144 0.20018 16.80314 -0.003137 -0.006318 -0.002255 4.70147 9.61425 14.05899 0.001854 -0.007997 -0.013519 5.56668 5.15048 16.80314 -0.003137 -0.006318 -0.002255 1.09623 4.66396 14.05899 0.001854 -0.007997 -0.013519 1.39077 4.43760 16.44544 0.014992 0.000107 0.009506 5.72515 5.25252 13.78600 0.019159 0.016147 -0.000271 4.99601 9.38790 16.44544 0.014992 0.000107 0.009506 2.11991 0.30223 13.78600 0.019159 0.016147 -0.000271 1.72200 5.85751 16.94727 0.001641 0.003104 -0.023668 4.98288 3.99358 13.10519 0.005740 -0.022831 -0.005829 5.32724 0.90722 16.94727 0.001641 0.003104 -0.023668 1.37764 8.94387 13.10519 0.005740 -0.022831 -0.005829 1.50795 7.79035 15.57545 -0.012878 -0.002646 -0.000482 6.06325 2.04963 13.85359 -0.020022 0.008332 -0.018343 5.11318 2.84006 15.57545 -0.012878 -0.002646 -0.000482 2.45802 6.99993 13.85359 -0.020022 0.008332 -0.018343 0.18898 7.12585 15.17233 -0.008791 0.002630 0.012285 0.22269 2.45301 14.59351 0.009485 0.000365 -0.002423 3.79422 2.17556 15.17233 -0.008791 0.002630 0.012285 3.82792 7.40331 14.59351 0.009485 0.000365 -0.002423 0.96672 1.19299 19.77653 -0.013719 0.017473 -0.011530 1.19586 6.96642 21.71626 -0.014666 -0.008844 -0.030492 4.57196 6.14328 19.77653 -0.013719 0.017473 -0.011530 4.80109 2.01612 21.71626 -0.014666 -0.008844 -0.030492 1.97607 0.07152 20.33875 0.004627 -0.002944 0.005826 2.08689 8.19131 21.38761 0.010553 0.005406 -0.027061 5.58131 5.02181 20.33875 0.004627 -0.002944 0.005826 5.69212 3.24102 21.38761 0.010553 0.005406 -0.027061 0.88311 4.83913 20.51281 -0.012081 -0.007631 0.027790 1.14514 3.00494 22.49270 0.005954 0.026144 -0.006622 4.48835 -0.11116 20.51281 -0.012081 -0.007631 0.027790 4.75037 7.95524 22.49270 0.005954 0.026144 -0.006622 1.83535 6.02476 19.97786 0.007486 -0.026459 -0.053068 1.70429 1.90370 21.53917 0.032494 0.037692 -0.001857 5.44059 1.07446 19.97786 0.007486 -0.026459 -0.053068 5.30952 6.85400 21.53917 0.032494 0.037692 -0.001857 2.67396 5.46633 23.63313 0.031734 -0.022152 -0.031154 2.41316 3.11067 18.87305 0.000550 0.002595 0.008525 6.27919 0.51603 23.63313 0.031734 -0.022152 -0.031154 6.01840 8.06096 18.87305 0.000550 0.002595 0.008525 0.29269 -0.45869 23.75977 -0.015549 0.003035 -0.018689 0.40987 7.85196 18.95049 0.003708 0.008430 0.001310 3.89793 4.49161 23.75977 -0.015549 0.003035 -0.018689 4.01510 2.90167 18.95049 0.003708 0.008430 0.001310 ----------------------------------------------------------------------------------- total drift: 0.034503 -0.007519 0.047782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5690724775 eV energy without entropy= -504.5532331696 energy(sigma->0) = -504.56115282 d Force = 0.2214955E-02[ 0.159E-02, 0.284E-02] d Energy = 0.2175460E-02 0.395E-04 d Force =-0.1919460E+02[-0.192E+02,-0.192E+02] d Ewald =-0.1919460E+02-0.846E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002175 1 .order -0.002215 -0.002841 -0.001589 (g-gl).g = 0.942E-02 g.g = 0.877E-02 gl.gl = 0.103E-01 g(Force) = 0.877E-02 g(Stress)= 0.000E+00 ortho =-0.100E-03 gamma = 0.91521 trial = 0.32746 opt step = 0.74345 (harmonic = 0.74345) maximal distance =0.00833009 next E = -504.570121 (d E = -0.00322) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3358443E-02 (-0.1892743E+00) number of electron 319.9999994 magnetization augmentation part 24.2809253 magnetization free energy = -0.499359477477E+03 energy without entropy= -0.499344555168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4231446E-02 (-0.3888902E-02) number of electron 319.9999994 magnetization augmentation part 24.2640755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6291 0.6291 free energy = -0.499363708923E+03 energy without entropy= -0.499344709614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1018510E-02 (-0.2015096E-03) number of electron 319.9999994 magnetization augmentation part 24.2983619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 1.0359 0.2187 free energy = -0.499364727433E+03 energy without entropy= -0.499355907831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1909072E-02 (-0.7329659E-04) number of electron 319.9999994 magnetization augmentation part 24.2789117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 2.1297 0.9454 0.2177 free energy = -0.499362818361E+03 energy without entropy= -0.499347279930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3084396E-04 (-0.7146756E-04) number of electron 319.9999994 magnetization augmentation part 24.2766886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 2.1992 0.2186 0.6909 0.8696 free energy = -0.499362849205E+03 energy without entropy= -0.499346672666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1641727E-04 (-0.7087255E-04) number of electron 319.9999994 magnetization augmentation part 24.2776265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 2.2664 0.9724 0.9724 0.2147 0.2206 free energy = -0.499362865622E+03 energy without entropy= -0.499346976861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3380145E-04 (-0.2952940E-04) number of electron 319.9999994 magnetization augmentation part 24.2784485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 2.3973 1.1499 1.1499 0.8017 0.2187 0.2053 free energy = -0.499362831821E+03 energy without entropy= -0.499347180647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2718843E-06 (-0.1095283E-05) number of electron 319.9999994 magnetization augmentation part 24.2784485 magnetization free energy = -0.499362831549E+03 energy without entropy= -0.499347124655E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5569 2 -41.5569 3 -44.5514 4 -44.5514 5 -99.8128 6 -96.0154 7 -99.8128 8 -96.0155 9 -79.5871 10 -75.7158 11 -79.5871 12 -75.7160 13 -79.7932 14 -75.3340 15 -79.7932 16 -75.3338 17 -79.1545 18 -76.1254 19 -79.1545 20 -76.1256 21 -79.5024 22 -75.9649 23 -79.5024 24 -75.9647 25 -78.3267 26 -77.0612 27 -78.3267 28 -77.0612 29 -78.6305 30 -76.5566 31 -78.6305 32 -76.5566 33 -77.4699 34 -77.3654 35 -77.4699 36 -77.3654 37 -80.5186 38 -80.6232 39 -80.5186 40 -80.6232 41 -80.4455 42 -80.7796 43 -80.4455 44 -80.7796 45 -81.7245 46 -79.7838 47 -81.7245 48 -79.7838 49 -42.2531 50 -39.5811 51 -42.2531 52 -39.5810 53 -42.0621 54 -40.1479 55 -42.0621 56 -40.1479 57 -42.3357 58 -39.8092 59 -42.3357 60 -39.8092 61 -42.3881 62 -39.7630 63 -42.3881 64 -39.7630 65 -41.1625 66 -39.6156 67 -41.1625 68 -39.6157 69 -40.2130 70 -41.1309 71 -40.2129 72 -41.1309 73 -43.3361 74 -44.1597 75 -43.3361 76 -44.1597 77 -43.7400 78 -43.8300 79 -43.7400 80 -43.8300 81 -43.4980 82 -44.8865 83 -43.4980 84 -44.8865 85 -43.3709 86 -43.7440 87 -43.3709 88 -43.7440 89 -45.5708 90 -43.1876 91 -45.5708 92 -43.1876 93 -45.4450 94 -43.0362 95 -45.4450 96 -43.0362 E-fermi : -1.8469 XC(G=0): -4.3181 alpha+bet : -3.1374 Fermi energy: -1.8468858267 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2406 2.00000 2 -28.2239 2.00000 3 -26.3866 2.00000 4 -26.3797 2.00000 5 -25.5743 2.00000 6 -25.5217 2.00000 7 -25.3834 2.00000 8 -25.3417 2.00000 9 -25.1670 2.00000 10 -24.9943 2.00000 11 -24.9115 2.00000 12 -24.8872 2.00000 13 -24.4489 2.00000 14 -24.4409 2.00000 15 -24.4226 2.00000 16 -24.4030 2.00000 17 -24.1046 2.00000 18 -24.0915 2.00000 19 -24.0678 2.00000 20 -24.0498 2.00000 21 -23.8919 2.00000 22 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-10.0612 2.00000 73 -9.9972 2.00000 74 -9.9461 2.00000 75 -9.9042 2.00000 76 -9.8895 2.00000 77 -9.8658 2.00000 78 -9.7425 2.00000 79 -9.6202 2.00000 80 -9.5553 2.00000 81 -9.5376 2.00000 82 -9.4783 2.00000 83 -9.4016 2.00000 84 -9.3896 2.00000 85 -9.1531 2.00000 86 -8.6664 2.00000 87 -8.6310 2.00000 88 -8.4789 2.00000 89 -8.4743 2.00000 90 -8.3566 2.00000 91 -8.3217 2.00000 92 -8.2616 2.00000 93 -8.2031 2.00000 94 -8.1509 2.00000 95 -8.1379 2.00000 96 -8.1035 2.00000 97 -7.9834 2.00000 98 -7.9574 2.00000 99 -7.8606 2.00000 100 -7.7788 2.00000 101 -7.7558 2.00000 102 -7.7435 2.00000 103 -7.6921 2.00000 104 -7.6865 2.00000 105 -7.6155 2.00000 106 -7.6061 2.00000 107 -7.5860 2.00000 108 -7.5261 2.00000 109 -7.5185 2.00000 110 -7.4725 2.00000 111 -7.4550 2.00000 112 -7.4354 2.00000 113 -7.4313 2.00000 114 -7.2167 2.00000 115 -7.0888 2.00000 116 -6.9345 2.00000 117 -6.7835 2.00000 118 -6.7546 2.00000 119 -6.7015 2.00000 120 -6.6840 2.00000 121 -6.6178 2.00000 122 -6.5802 2.00000 123 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----------------------------------------------------------------------------------------------- 0.149E+02 0.498E+02 0.889E+02 -.711E-12 -.224E-12 0.598E-11 -.149E+02 -.498E+02 -.889E+02 0.172E-01 -.191E-03 0.791E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12237 -0.10536 15.11643 -0.017127 0.020819 0.038504 3.48286 4.84493 15.11643 -0.017127 0.020819 0.038504 6.88378 9.09603 21.19635 -0.018267 0.016193 -0.005404 3.27855 4.14573 21.19635 -0.018267 0.016193 -0.005404 3.14158 8.13003 18.85229 -0.077138 -0.023165 0.066870 3.86385 1.65834 12.58696 -0.033683 -0.038472 0.133565 6.74682 3.17973 18.85229 -0.077138 -0.023165 0.066870 0.25861 6.60864 12.58696 -0.033683 -0.038472 0.133565 0.78001 2.36470 18.70185 -0.001897 0.030111 0.010981 6.41761 7.62834 12.38768 -0.010910 0.011231 -0.022320 4.38524 7.31500 18.70185 -0.001897 0.030111 0.010981 2.81237 2.67804 12.38768 -0.010910 0.011231 -0.022320 3.19700 8.78936 20.25737 0.050802 0.002326 -0.024444 3.86602 0.59453 11.61436 0.010113 -0.015288 -0.012741 6.80223 3.83906 20.25737 0.050802 0.002326 -0.024444 0.26078 5.54482 11.61436 0.010113 -0.015288 -0.012741 3.04443 9.16544 17.84972 0.006844 -0.010449 0.026732 3.62716 1.03340 14.01444 0.022144 0.002567 -0.065607 6.64966 4.21515 17.84972 0.006844 -0.010449 0.026732 0.02193 5.98370 14.01444 0.022144 0.002567 -0.065607 1.97491 7.20117 18.87095 0.046907 0.026058 0.005150 5.20726 2.35104 12.69121 -0.023435 0.003700 -0.017502 5.58015 2.25087 18.87095 0.046907 0.026058 0.005150 1.60203 7.30134 12.69121 -0.023435 0.003700 -0.017502 1.30432 0.79131 16.38092 -0.018266 -0.014624 -0.004975 5.37464 8.91247 14.33107 -0.007940 0.005096 -0.050115 4.90955 5.74161 16.38092 -0.018266 -0.014624 -0.004975 1.76940 3.96218 14.33107 -0.007940 0.005096 -0.050115 2.10076 4.96355 16.86102 -0.045829 -0.007943 -0.052731 4.84618 4.78912 13.69126 -0.011044 -0.013502 -0.002695 5.70599 0.01325 16.86102 -0.045829 -0.007943 -0.052731 1.24094 9.73941 13.69126 -0.011044 -0.013502 -0.002695 0.55018 7.83178 15.82224 -0.032977 0.038409 0.012463 6.61149 1.93489 14.74203 -0.005834 -0.038286 0.003032 4.15542 2.88149 15.82224 -0.032977 0.038409 0.012463 3.00625 6.88518 14.74203 -0.005834 -0.038286 0.003032 1.16129 0.60290 20.57923 -0.021756 -0.046547 0.006813 1.28704 7.92890 21.93164 0.008380 0.023393 0.033730 4.76653 5.55319 20.57923 -0.021756 -0.046547 0.006813 4.89228 2.97861 21.93164 0.008380 0.023393 0.033730 1.68033 5.40457 20.76532 -0.002634 0.017688 0.031118 1.97474 2.71155 22.07432 -0.020162 0.022864 0.037037 5.28556 0.45427 20.76532 -0.002634 0.017688 0.031118 5.57998 7.66184 22.07432 -0.020162 0.022864 0.037037 3.41878 5.07137 23.14290 -0.035307 0.006153 0.023539 3.21213 3.20391 19.44377 0.006120 -0.000966 0.022450 7.02402 0.12108 23.14290 -0.035307 0.006153 0.023539 6.81736 8.15421 19.44377 0.006120 -0.000966 0.022450 1.02156 1.41191 17.07871 -0.006437 -0.006226 0.009211 5.69379 8.39670 13.49344 0.009217 0.029368 0.037575 4.62679 6.36220 17.07871 -0.006437 -0.006226 0.009211 2.08856 3.44640 13.49344 0.009217 0.029368 0.037575 1.95960 0.20074 16.80490 -0.001558 -0.006301 0.000297 4.70136 9.61233 14.05804 0.022415 -0.023634 0.006353 5.56484 5.15103 16.80490 -0.001558 -0.006301 0.000297 1.09612 4.66203 14.05804 0.022415 -0.023634 0.006353 1.38961 4.43496 16.44316 0.035839 0.018052 0.019761 5.72516 5.25279 13.78920 0.033314 0.018564 -0.002574 4.99484 9.38525 16.44316 0.035839 0.018052 0.019761 2.11993 0.30249 13.78920 0.033314 0.018564 -0.002574 1.71451 5.85927 16.93782 0.002599 0.004721 -0.024037 4.98255 3.99316 13.10732 0.010107 -0.009874 0.001826 5.31974 0.90897 16.93782 0.002599 0.004721 -0.024037 1.37731 8.94345 13.10732 0.010107 -0.009874 0.001826 1.50632 7.79142 15.57415 0.033461 -0.004560 -0.006986 6.06277 2.04914 13.85254 -0.007896 0.008680 0.004189 5.11155 2.84112 15.57415 0.033461 -0.004560 -0.006986 2.45754 6.99944 13.85254 -0.007896 0.008680 0.004189 0.18875 7.12583 15.17531 -0.029794 -0.031967 -0.020520 0.22304 2.45158 14.59235 0.028698 0.014580 -0.005501 3.79399 2.17553 15.17531 -0.029794 -0.031967 -0.020520 3.82828 7.40188 14.59235 0.028698 0.014580 -0.005501 0.96790 1.19386 19.77537 -0.012213 0.021224 -0.012846 1.19733 6.96731 21.71804 -0.011754 -0.010573 -0.039782 4.57314 6.14416 19.77537 -0.012213 0.021224 -0.012846 4.80257 2.01702 21.71804 -0.011754 -0.010573 -0.039782 1.97667 0.07114 20.33688 0.002393 0.006222 0.009116 2.08895 8.19265 21.38956 0.021931 0.004160 -0.045152 5.58191 5.02143 20.33688 0.002393 0.006222 0.009116 5.69418 3.24236 21.38956 0.021931 0.004160 -0.045152 0.88268 4.84050 20.51383 -0.015410 -0.021261 0.028499 1.14679 3.00764 22.49012 0.049187 0.008627 -0.031454 4.48791 -0.10979 20.51383 -0.015410 -0.021261 0.028499 4.75202 7.95793 22.49012 0.049187 0.008627 -0.031454 1.83428 6.02528 19.97795 0.014040 -0.035280 -0.033703 1.70667 1.90319 21.53972 0.022525 0.016225 -0.021996 5.43952 1.07498 19.97795 0.014040 -0.035280 -0.033703 5.31190 6.85348 21.53972 0.022525 0.016225 -0.021996 2.67823 5.47099 23.63399 0.036506 -0.027480 -0.037134 2.41489 3.10961 18.87345 -0.013597 0.003595 -0.000605 6.28346 0.52069 23.63399 0.036506 -0.027480 -0.037134 6.02013 8.05990 18.87345 -0.013597 0.003595 -0.000605 0.28781 -0.46596 23.76078 -0.016435 0.006706 -0.020259 0.41123 7.85369 18.94854 0.025760 -0.000934 -0.007728 3.89304 4.48434 23.76078 -0.016435 0.006706 -0.020259 4.01646 2.90340 18.94854 0.025760 -0.000934 -0.007728 ----------------------------------------------------------------------------------- total drift: 0.047936 -0.028188 0.044049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5701160084 eV energy without entropy= -504.5544091141 energy(sigma->0) = -504.56226256 d Force = 0.1056386E-02[ 0.937E-04, 0.202E-02] d Energy = 0.1043531E-02 0.129E-04 d Force =-0.2433576E+02[-0.243E+02,-0.244E+02] d Ewald =-0.2433576E+02-0.563E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1322036E-02 (-0.1782262E+00) number of electron 319.9999991 magnetization augmentation part 24.2799954 magnetization free energy = -0.499361509784E+03 energy without entropy= -0.499345837103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3462801E-02 (-0.3801026E-02) number of electron 319.9999991 magnetization augmentation part 24.2747849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0112 1.0112 free energy = -0.499364972585E+03 energy without entropy= -0.499348150940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6952134E-03 (-0.1159902E-03) number of electron 319.9999991 magnetization augmentation part 24.2939430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 1.0900 0.3320 free energy = -0.499365667799E+03 energy without entropy= -0.499354663530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7954690E-03 (-0.6786100E-04) number of electron 319.9999991 magnetization augmentation part 24.2731761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.9342 1.0087 0.2076 free energy = -0.499364872330E+03 energy without entropy= -0.499347497954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1121150E-03 (-0.3610815E-04) number of electron 319.9999991 magnetization augmentation part 24.2807654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0362 2.1044 0.9490 0.8864 0.2049 free energy = -0.499364760215E+03 energy without entropy= -0.499349306626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4394333E-04 (-0.7755492E-04) number of electron 319.9999991 magnetization augmentation part 24.2793387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 2.2792 1.0969 1.0969 0.2219 0.2010 free energy = -0.499364804158E+03 energy without entropy= -0.499349008580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4638495E-04 (-0.4078968E-04) number of electron 319.9999991 magnetization augmentation part 24.2790069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 2.3942 1.2199 1.2199 0.7890 0.2022 0.2096 free energy = -0.499364757773E+03 energy without entropy= -0.499348852538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.8362258E-07 (-0.9491915E-06) number of electron 319.9999991 magnetization augmentation part 24.2790069 magnetization free energy = -0.499364757689E+03 energy without entropy= -0.499348978725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5567 2 -41.5567 3 -44.5520 4 -44.5520 5 -99.8142 6 -96.0181 7 -99.8142 8 -96.0183 9 -79.5849 10 -75.7099 11 -79.5849 12 -75.7100 13 -79.8007 14 -75.3263 15 -79.8007 16 -75.3261 17 -79.1479 18 -76.1478 19 -79.1479 20 -76.1480 21 -79.5130 22 -75.9673 23 -79.5130 24 -75.9670 25 -78.3295 26 -77.0664 27 -78.3295 28 -77.0664 29 -78.6334 30 -76.5567 31 -78.6334 32 -76.5567 33 -77.4805 34 -77.3646 35 -77.4805 36 -77.3646 37 -80.5191 38 -80.6255 39 -80.5191 40 -80.6255 41 -80.4456 42 -80.7794 43 -80.4456 44 -80.7794 45 -81.7228 46 -79.7871 47 -81.7228 48 -79.7871 49 -42.2526 50 -39.5800 51 -42.2526 52 -39.5799 53 -42.0636 54 -40.1641 55 -42.0636 56 -40.1641 57 -42.3541 58 -39.8059 59 -42.3541 60 -39.8059 61 -42.3902 62 -39.7608 63 -42.3902 64 -39.7608 65 -41.1670 66 -39.6083 67 -41.1670 68 -39.6084 69 -40.2297 70 -41.1250 71 -40.2296 72 -41.1250 73 -43.3278 74 -44.1521 75 -43.3278 76 -44.1521 77 -43.7427 78 -43.8306 79 -43.7427 80 -43.8306 81 -43.4944 82 -44.8952 83 -43.4944 84 -44.8952 85 -43.3624 86 -43.7468 87 -43.3624 88 -43.7468 89 -45.5890 90 -43.1883 91 -45.5890 92 -43.1883 93 -45.4462 94 -43.0405 95 -45.4462 96 -43.0405 E-fermi : -1.8426 XC(G=0): -4.3326 alpha+bet : -3.1374 Fermi energy: -1.8425528939 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2477 2.00000 2 -28.2310 2.00000 3 -26.3929 2.00000 4 -26.3861 2.00000 5 -25.5754 2.00000 6 -25.5241 2.00000 7 -25.3801 2.00000 8 -25.3399 2.00000 9 -25.1654 2.00000 10 -24.9929 2.00000 11 -24.9074 2.00000 12 -24.8851 2.00000 13 -24.4511 2.00000 14 -24.4440 2.00000 15 -24.4275 2.00000 16 -24.4078 2.00000 17 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0.826E+01 -.628E+01 0.232E+01 0.383E+01 -.418E-04 0.114E-03 0.124E-04 ----------------------------------------------------------------------------------------------- 0.154E+02 0.498E+02 0.892E+02 0.142E-13 -.888E-13 -.191E-11 -.153E+02 -.499E+02 -.892E+02 0.236E-02 -.350E-02 0.526E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12393 -0.10473 15.11817 -0.008999 0.021161 0.028077 3.48130 4.84557 15.11817 -0.008999 0.021161 0.028077 6.88542 9.09683 21.19567 -0.020541 0.016879 -0.003394 3.28018 4.14653 21.19567 -0.020541 0.016879 -0.003394 3.14187 8.13012 18.85292 -0.014451 0.014955 0.015039 3.86265 1.65709 12.59020 -0.051678 -0.011153 0.008227 6.74711 3.17983 18.85292 -0.014451 0.014955 0.015039 0.25741 6.60738 12.59020 -0.051678 -0.011153 0.008227 0.78101 2.36547 18.70068 -0.006521 0.023593 0.023085 6.41568 7.62701 12.38762 0.011457 -0.010155 -0.006188 4.38625 7.31577 18.70068 -0.006521 0.023593 0.023085 2.81045 2.67672 12.38762 0.011457 -0.010155 -0.006188 3.19955 8.78988 20.25669 0.032617 0.004815 0.004396 3.86589 0.59323 11.61655 0.009485 0.002776 0.027474 6.80478 3.83958 20.25669 0.032617 0.004815 0.004396 0.26066 5.54352 11.61655 0.009485 0.002776 0.027474 3.04532 9.16564 17.84985 -0.001610 -0.017304 0.036224 3.62635 1.03411 14.01549 0.016346 -0.018903 -0.014581 6.65056 4.21534 17.84985 -0.001610 -0.017304 0.036224 0.02111 5.98440 14.01549 0.016346 -0.018903 -0.014581 1.97633 7.20206 18.87148 0.009111 -0.010074 0.009073 5.20549 2.35123 12.69163 -0.009610 0.005643 0.004832 5.58156 2.25177 18.87148 0.009111 -0.010074 0.009073 1.60025 7.30152 12.69163 -0.009610 0.005643 0.004832 1.30150 0.79073 16.38273 -0.010294 -0.012607 -0.004482 5.37551 8.91146 14.33066 -0.022839 0.011844 -0.045379 4.90674 5.74103 16.38273 -0.010294 -0.012607 -0.004482 1.77027 3.96116 14.33066 -0.022839 0.011844 -0.045379 2.09695 4.96621 16.85595 0.002895 0.021240 -0.017949 4.84660 4.78843 13.69389 0.011098 -0.003886 0.006029 5.70219 0.01592 16.85595 0.002895 0.021240 -0.017949 1.24136 9.73873 13.69389 0.011098 -0.003886 0.006029 0.54976 7.83094 15.82417 -0.018514 0.039461 0.012516 6.61152 1.93437 14.74181 0.001294 -0.019355 -0.019165 4.15499 2.88065 15.82417 -0.018514 0.039461 0.012516 3.00628 6.88466 14.74181 0.001294 -0.019355 -0.019165 1.16283 0.60383 20.57860 -0.022375 -0.040797 -0.013636 1.28814 7.93058 21.93167 0.020589 -0.008354 0.019813 4.76806 5.55413 20.57860 -0.022375 -0.040797 -0.013636 4.89337 2.98028 21.93167 0.020589 -0.008354 0.019813 1.68077 5.40459 20.76666 -0.007301 0.045726 -0.011483 1.97662 2.71165 22.07384 0.019598 0.018339 0.024301 5.28600 0.45430 20.76666 -0.007301 0.045726 -0.011483 5.58185 7.66194 22.07384 0.019598 0.018339 0.024301 3.41829 5.06847 23.14408 0.018039 -0.020967 -0.025426 3.21428 3.20499 19.44294 -0.005032 0.000602 0.016912 7.02353 0.11817 23.14408 0.018039 -0.020967 -0.025426 6.81952 8.15528 19.44294 -0.005032 0.000602 0.016912 1.01741 1.41099 17.08049 -0.002117 -0.009294 0.007488 5.69480 8.39608 13.49299 0.014347 0.018295 0.023831 4.62265 6.36129 17.08049 -0.002117 -0.009294 0.007488 2.08956 3.44578 13.49299 0.014347 0.018295 0.023831 1.95789 0.20113 16.80652 -0.003408 -0.005633 0.001376 4.70166 9.61012 14.05729 0.028418 -0.027844 0.009420 5.56312 5.15143 16.80652 -0.003408 -0.005633 0.001376 1.09643 4.65983 14.05729 0.028418 -0.027844 0.009420 1.38920 4.43286 16.44144 -0.010688 -0.008901 -0.003160 5.72580 5.25337 13.79208 0.002189 -0.002920 -0.010494 4.99444 9.38316 16.44144 -0.010688 -0.008901 -0.003160 2.12056 0.30308 13.79208 0.002189 -0.002920 -0.010494 1.70767 5.86096 16.92871 -0.000204 0.004042 -0.026112 4.98243 3.99259 13.10932 0.012822 -0.002537 0.004613 5.31291 0.91067 16.92871 -0.000204 0.004042 -0.026112 1.37719 8.94288 13.10932 0.012822 -0.002537 0.004613 1.50544 7.79231 15.57282 0.024898 -0.002633 -0.000997 6.06218 2.04885 13.85165 -0.000319 0.008122 0.016712 5.11067 2.84201 15.57282 0.024898 -0.002633 -0.000997 2.45695 6.99915 13.85165 -0.000319 0.008122 0.016712 0.18799 7.12522 15.17767 -0.033838 -0.029253 -0.021141 0.22389 2.45054 14.59119 0.006941 0.001766 -0.001217 3.79323 2.17492 15.17767 -0.033838 -0.029253 -0.021141 3.82913 7.40084 14.59119 0.006941 0.001766 -0.001217 0.96876 1.19505 19.77406 -0.006017 0.011679 0.003044 1.19847 6.96794 21.71894 -0.006262 0.022234 -0.036656 4.57400 6.14535 19.77406 -0.006017 0.011679 0.003044 4.80371 2.01765 21.71894 -0.006262 0.022234 -0.036656 1.97727 0.07090 20.33532 -0.001517 0.014476 0.012092 2.09124 8.19396 21.39052 0.005862 -0.001973 -0.037940 5.58251 5.02120 20.33532 -0.001517 0.014476 0.012092 5.69648 3.24366 21.39052 0.005862 -0.001973 -0.037940 0.88199 4.84137 20.51529 -0.002908 -0.022357 0.032365 1.14921 3.01027 22.48717 0.016175 0.015434 -0.017116 4.48723 -0.10892 20.51529 -0.002908 -0.022357 0.032365 4.75445 7.96056 22.48717 0.016175 0.015434 -0.017116 1.83356 6.02511 19.97741 0.014608 -0.055761 0.002812 1.70926 1.90301 21.53981 0.014767 0.011525 -0.025628 5.43879 1.07482 19.97741 0.014608 -0.055761 0.002812 5.31450 6.85331 21.53981 0.014767 0.011525 -0.025628 2.68282 5.47476 23.63410 -0.022209 0.002215 0.002139 2.41623 3.10870 18.87381 -0.013171 0.004402 0.003289 6.28806 0.52446 23.63410 -0.022209 0.002215 0.002139 6.02147 8.05899 18.87381 -0.013171 0.004402 0.003289 0.28302 -0.47251 23.76134 -0.011289 0.002396 -0.010652 0.41295 7.85526 18.94660 0.020155 -0.000963 -0.002383 3.88825 4.47779 23.76134 -0.011289 0.002396 -0.010652 4.01818 2.90496 18.94660 0.020155 -0.000963 -0.002383 ----------------------------------------------------------------------------------- total drift: 0.073058 -0.025116 0.053932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5728787230 eV energy without entropy= -504.5570997588 energy(sigma->0) = -504.56498924 d Force = 0.2751238E-02[ 0.158E-02, 0.392E-02] d Energy = 0.2762715E-02-0.115E-04 d Force =-0.1999769E+02[-0.200E+02,-0.200E+02] d Ewald =-0.1999772E+02 0.286E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002763 1 .order -0.002751 -0.003920 -0.001582 (g-gl).g = 0.877E-02 g.g = 0.100E-01 gl.gl = 0.877E-02 g(Force) = 0.100E-01 g(Stress)= 0.000E+00 ortho = 0.225E-03 gamma = 0.99992 trial = 0.38176 opt step = 0.64014 (harmonic = 0.64014) maximal distance =0.00770036 next E = -504.573403 (d E = -0.00329) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1479943E-02 (-0.8160832E-01) number of electron 319.9999990 magnetization augmentation part 24.2801877 magnetization free energy = -0.499363277830E+03 energy without entropy= -0.499347435375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1567009E-02 (-0.1741398E-02) number of electron 319.9999990 magnetization augmentation part 24.2783890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 1.0437 free energy = -0.499364844839E+03 energy without entropy= -0.499348673336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3694397E-04 (-0.3729387E-04) number of electron 319.9999990 magnetization augmentation part 24.2855979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 1.1017 0.5688 free energy = -0.499364881783E+03 energy without entropy= -0.499350694311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7844171E-04 (-0.2494242E-04) number of electron 319.9999990 magnetization augmentation part 24.2724764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0498 1.9388 1.0180 0.1927 free energy = -0.499364960224E+03 energy without entropy= -0.499347207087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2007509E-03 (-0.1532379E-04) number of electron 319.9999990 magnetization augmentation part 24.2808527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 2.2741 1.0654 1.0654 0.1902 free energy = -0.499364759473E+03 energy without entropy= -0.499349068054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5141006E-05 (-0.4995546E-05) number of electron 319.9999990 magnetization augmentation part 24.2808527 magnetization free energy = -0.499364764614E+03 energy without entropy= -0.499348897483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5577 2 -41.5577 3 -44.5533 4 -44.5533 5 -99.8163 6 -96.0197 7 -99.8163 8 -96.0202 9 -79.5846 10 -75.7070 11 -79.5846 12 -75.7060 13 -79.8066 14 -75.3209 15 -79.8066 16 -75.3224 17 -79.1447 18 -76.1631 19 -79.1447 20 -76.1632 21 -79.5217 22 -75.9686 23 -79.5217 24 -75.9696 25 -78.3329 26 -77.0704 27 -78.3329 28 -77.0704 29 -78.6374 30 -76.5574 31 -78.6374 32 -76.5574 33 -77.4877 34 -77.3652 35 -77.4877 36 -77.3652 37 -80.5205 38 -80.6274 39 -80.5205 40 -80.6274 41 -80.4463 42 -80.7798 43 -80.4463 44 -80.7798 45 -81.7219 46 -79.7905 47 -81.7219 48 -79.7905 49 -42.2533 50 -39.5799 51 -42.2533 52 -39.5797 53 -42.0660 54 -40.1759 55 -42.0660 56 -40.1759 57 -42.3676 58 -39.8041 59 -42.3676 60 -39.8041 61 -42.3926 62 -39.7599 63 -42.3926 64 -39.7600 65 -41.1711 66 -39.6040 67 -41.1711 68 -39.6042 69 -40.2418 70 -41.1220 71 -40.2417 72 -41.1220 73 -43.3231 74 -44.1479 75 -43.3231 76 -44.1479 77 -43.7455 78 -43.8317 79 -43.7455 80 -43.8317 81 -43.4931 82 -44.9021 83 -43.4931 84 -44.9021 85 -43.3579 86 -43.7495 87 -43.3579 88 -43.7495 89 -45.6014 90 -43.1901 91 -45.6014 92 -43.1901 93 -45.4469 94 -43.0444 95 -45.4469 96 -43.0444 E-fermi : -1.8399 XC(G=0): -4.3317 alpha+bet : -3.1374 Fermi energy: -1.8399433435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2538 2.00000 2 -28.2371 2.00000 3 -26.3971 2.00000 4 -26.3903 2.00000 5 -25.5768 2.00000 6 -25.5264 2.00000 7 -25.3785 2.00000 8 -25.3393 2.00000 9 -25.1653 2.00000 10 -24.9928 2.00000 11 -24.9054 2.00000 12 -24.8846 2.00000 13 -24.4538 2.00000 14 -24.4473 2.00000 15 -24.4312 2.00000 16 -24.4114 2.00000 17 -24.0998 2.00000 18 -24.0913 2.00000 19 -24.0767 2.00000 20 -24.0611 2.00000 21 -23.9111 2.00000 22 -23.8010 2.00000 23 -23.3860 2.00000 24 -23.3725 2.00000 25 -23.0880 2.00000 26 -23.0714 2.00000 27 -22.1889 2.00000 28 -22.1834 2.00000 29 -21.8200 2.00000 30 -21.8194 2.00000 31 -21.5906 2.00000 32 -21.5071 2.00000 33 -21.2368 2.00000 34 -21.1452 2.00000 35 -20.3340 2.00000 36 -20.2993 2.00000 37 -20.2826 2.00000 38 -20.2460 2.00000 39 -20.1295 2.00000 40 -20.0462 2.00000 41 -14.5897 2.00000 42 -14.2973 2.00000 43 -14.2797 2.00000 44 -14.1642 2.00000 45 -13.5997 2.00000 46 -13.4344 2.00000 47 -13.2675 2.00000 48 -13.1911 2.00000 49 -13.0941 2.00000 50 -12.8274 2.00000 51 -12.7667 2.00000 52 -12.6284 2.00000 53 -12.5269 2.00000 54 -12.4670 2.00000 55 -11.8543 2.00000 56 -11.6760 2.00000 57 -11.5258 2.00000 58 -11.4207 2.00000 59 -11.3518 2.00000 60 -11.3157 2.00000 61 -11.2620 2.00000 62 -11.1874 2.00000 63 -11.1058 2.00000 64 -10.9564 2.00000 65 -10.8214 2.00000 66 -10.7707 2.00000 67 -10.6049 2.00000 68 -10.5563 2.00000 69 -10.4326 2.00000 70 -10.2977 2.00000 71 -10.1804 2.00000 72 -10.0639 2.00000 73 -10.0020 2.00000 74 -9.9488 2.00000 75 -9.9070 2.00000 76 -9.8927 2.00000 77 -9.8656 2.00000 78 -9.7567 2.00000 79 -9.6307 2.00000 80 -9.5609 2.00000 81 -9.5450 2.00000 82 -9.4870 2.00000 83 -9.4047 2.00000 84 -9.3978 2.00000 85 -9.1527 2.00000 86 -8.6708 2.00000 87 -8.6354 2.00000 88 -8.4802 2.00000 89 -8.4759 2.00000 90 -8.3618 2.00000 91 -8.3276 2.00000 92 -8.2705 2.00000 93 -8.2109 2.00000 94 -8.1574 2.00000 95 -8.1458 2.00000 96 -8.1105 2.00000 97 -7.9884 2.00000 98 -7.9602 2.00000 99 -7.8672 2.00000 100 -7.7864 2.00000 101 -7.7638 2.00000 102 -7.7485 2.00000 103 -7.7040 2.00000 104 -7.6917 2.00000 105 -7.6190 2.00000 106 -7.6088 2.00000 107 -7.5934 2.00000 108 -7.5292 2.00000 109 -7.5247 2.00000 110 -7.4774 2.00000 111 -7.4560 2.00000 112 -7.4443 2.00000 113 -7.4379 2.00000 114 -7.2183 2.00000 115 -7.0989 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0.00000 166 1.0049 0.00000 167 1.4301 0.00000 168 1.5436 0.00000 169 1.7114 0.00000 170 1.8077 0.00000 171 2.0521 0.00000 172 2.1524 0.00000 173 2.4022 0.00000 174 2.4830 0.00000 175 2.6622 0.00000 176 2.6659 0.00000 177 2.7848 0.00000 178 2.8794 0.00000 179 2.9981 0.00000 180 3.0733 0.00000 181 3.0837 0.00000 182 3.1918 0.00000 183 3.2072 0.00000 184 3.3660 0.00000 185 3.3930 0.00000 186 3.4991 0.00000 187 3.5198 0.00000 188 3.5914 0.00000 189 3.6476 0.00000 190 3.7945 0.00000 191 3.8009 0.00000 192 4.0286 0.00000 193 4.0545 0.00000 194 4.1506 0.00000 195 4.2234 0.00000 196 4.2369 0.00000 197 4.2874 0.00000 198 4.3796 0.00000 199 4.4722 0.00000 200 4.5296 0.00000 201 4.6281 0.00000 202 4.7351 0.00000 203 4.9217 0.00000 204 4.9223 0.00000 205 4.9794 0.00000 206 4.9881 0.00000 207 5.0998 0.00000 208 5.2065 0.00000 209 5.3076 0.00000 210 5.3422 0.00000 211 5.3742 0.00000 212 5.4022 0.00000 213 5.4805 0.00000 214 5.5712 0.00000 215 5.5865 0.00000 216 5.6057 0.00000 217 5.6873 0.00000 218 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-.209E+02 0.817E+01 -.628E+01 0.232E+01 0.383E+01 -.786E-04 0.164E-03 -.120E-02 ----------------------------------------------------------------------------------------------- 0.157E+02 0.499E+02 0.897E+02 0.426E-13 -.146E-12 0.104E-11 -.157E+02 -.499E+02 -.895E+02 0.967E-02 -.462E-02 -.195E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.12499 -0.10429 15.11934 -0.004601 0.020123 0.019872 3.48025 4.84600 15.11934 -0.004601 0.020123 0.019872 6.88652 9.09737 21.19520 -0.022995 0.016922 -0.001263 3.28129 4.14708 21.19520 -0.022995 0.016922 -0.001263 3.14207 8.13019 18.85334 0.028794 0.041932 -0.020626 3.86183 1.65624 12.59239 -0.064412 0.006199 -0.074919 6.74731 3.17989 18.85334 0.028794 0.041932 -0.020626 0.25660 6.60654 12.59239 -0.064412 0.006199 -0.074919 0.78170 2.36599 18.69989 -0.005812 0.018849 0.030963 6.41438 7.62611 12.38757 0.021879 -0.026162 0.007265 4.38693 7.31629 18.69989 -0.005812 0.018849 0.030963 2.80915 2.67582 12.38757 0.021879 -0.026162 0.007265 3.20127 8.79023 20.25623 0.023844 0.008277 0.021923 3.86581 0.59235 11.61803 0.003997 0.013467 0.046810 6.80651 3.83993 20.25623 0.023844 0.008277 0.021923 0.26057 5.54264 11.61803 0.003997 0.013467 0.046810 3.04593 9.16577 17.84995 -0.009640 -0.024225 0.043746 3.62579 1.03458 14.01620 0.010230 -0.034982 0.022090 6.65116 4.21548 17.84995 -0.009640 -0.024225 0.043746 0.02056 5.98488 14.01620 0.010230 -0.034982 0.022090 1.97728 7.20267 18.87184 -0.014169 -0.033554 0.010652 5.20429 2.35135 12.69191 -0.002986 0.003480 0.018035 5.58252 2.25238 18.87184 -0.014169 -0.033554 0.010652 1.59905 7.30164 12.69191 -0.002986 0.003480 0.018035 1.29960 0.79034 16.38395 -0.009710 -0.011586 0.000985 5.37610 8.91077 14.33039 -0.030106 0.019306 -0.041366 4.90483 5.74063 16.38395 -0.009710 -0.011586 0.000985 1.77086 3.96048 14.33039 -0.030106 0.019306 -0.041366 2.09438 4.96801 16.85252 0.032370 0.042200 0.005059 4.84688 4.78797 13.69568 0.024007 0.000131 0.011857 5.69962 0.01772 16.85252 0.032370 0.042200 0.005059 1.24165 9.73826 13.69568 0.024007 0.000131 0.011857 0.54947 7.83037 15.82547 -0.008861 0.039217 0.014797 6.61154 1.93402 14.74167 0.007104 -0.004707 -0.034641 4.15471 2.88008 15.82547 -0.008861 0.039217 0.014797 3.00631 6.88431 14.74167 0.007104 -0.004707 -0.034641 1.16386 0.60447 20.57816 -0.027581 -0.039623 -0.026597 1.28887 7.93171 21.93168 0.027386 -0.028905 0.012642 4.76910 5.55476 20.57816 -0.027581 -0.039623 -0.026597 4.89411 2.98141 21.93168 0.027386 -0.028905 0.012642 1.68106 5.40461 20.76757 -0.009715 0.065271 -0.040290 1.97789 2.71172 22.07351 0.045552 0.019098 0.016260 5.28630 0.45431 20.76757 -0.009715 0.065271 -0.040290 5.58312 7.66201 22.07351 0.045552 0.019098 0.016260 3.41796 5.06650 23.14488 0.055937 -0.036996 -0.058774 3.21575 3.20572 19.44239 -0.007264 0.002088 0.010154 7.02320 0.11620 23.14488 0.055937 -0.036996 -0.058774 6.82098 8.15601 19.44239 -0.007264 0.002088 0.010154 1.01461 1.41038 17.08169 0.001594 -0.011260 0.006197 5.69548 8.39566 13.49268 0.018442 0.010742 0.014267 4.61984 6.36067 17.08169 0.001594 -0.011260 0.006197 2.09025 3.44537 13.49268 0.018442 0.010742 0.014267 1.95673 0.20140 16.80762 -0.004269 -0.004819 0.001988 4.70187 9.60863 14.05678 0.032870 -0.030182 0.011185 5.56196 5.15169 16.80762 -0.004269 -0.004819 0.001988 1.09664 4.65833 14.05678 0.032870 -0.030182 0.011185 1.38893 4.43144 16.44028 -0.040728 -0.026884 -0.018199 5.72622 5.25377 13.79404 -0.018144 -0.017171 -0.015770 4.99416 9.38174 16.44028 -0.040728 -0.026884 -0.018199 2.12099 0.30347 13.79404 -0.018144 -0.017171 -0.015770 1.70305 5.86211 16.92254 -0.001031 0.002446 -0.027577 4.98235 3.99220 13.11067 0.015127 0.002497 0.006398 5.30829 0.91181 16.92254 -0.001031 0.002446 -0.027577 1.37712 8.94250 13.11067 0.015127 0.002497 0.006398 1.50484 7.79291 15.57192 0.019927 -0.001244 0.003047 6.06178 2.04866 13.85105 0.005145 0.007903 0.024990 5.11008 2.84261 15.57192 0.019927 -0.001244 0.003047 2.45655 6.99895 13.85105 0.005145 0.007903 0.024990 0.18748 7.12480 15.17927 -0.036319 -0.027726 -0.022000 0.22447 2.44984 14.59040 -0.007220 -0.006899 0.001586 3.79271 2.17451 15.17927 -0.036319 -0.027726 -0.022000 3.82970 7.40013 14.59040 -0.007220 -0.006899 0.001586 0.96935 1.19586 19.77317 -0.001142 0.005419 0.013817 1.19924 6.96837 21.71954 -0.002046 0.044165 -0.034402 4.57458 6.14616 19.77317 -0.001142 0.005419 0.013817 4.80448 2.01807 21.71954 -0.002046 0.044165 -0.034402 1.97768 0.07074 20.33427 -0.003789 0.020301 0.014227 2.09280 8.19484 21.39117 -0.004677 -0.006081 -0.032605 5.58291 5.02104 20.33427 -0.003789 0.020301 0.014227 5.69803 3.24454 21.39117 -0.004677 -0.006081 -0.032605 0.88153 4.84196 20.51628 0.005857 -0.023177 0.034930 1.15085 3.01205 22.48517 -0.005265 0.020240 -0.007631 4.48677 -0.10834 20.51628 0.005857 -0.023177 0.034930 4.75609 7.96234 22.48517 -0.005265 0.020240 -0.007631 1.83306 6.02500 19.97704 0.015478 -0.069413 0.027476 1.71102 1.90289 21.53987 0.009721 0.008463 -0.028021 5.43830 1.07470 19.97704 0.015478 -0.069413 0.027476 5.31626 6.85319 21.53987 0.009721 0.008463 -0.028021 2.68593 5.47731 23.63418 -0.060009 0.022608 0.028424 2.41714 3.10808 18.87405 -0.011966 0.005037 0.006236 6.29116 0.52702 23.63418 -0.060009 0.022608 0.028424 6.02237 8.05838 18.87405 -0.011966 0.005037 0.006236 0.27978 -0.47694 23.76172 -0.007678 0.000031 -0.004382 0.41411 7.85632 18.94529 0.016875 -0.000818 0.001186 3.88501 4.47336 23.76172 -0.007678 0.000031 -0.004382 4.01934 2.90602 18.94529 0.016875 -0.000818 0.001186 ----------------------------------------------------------------------------------- total drift: 0.039837 -0.032794 0.058157 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5734472238 eV energy without entropy= -504.5575800918 energy(sigma->0) = -504.56551366 d Force = 0.5779553E-03[ 0.850E-04, 0.107E-02] d Energy = 0.5685007E-03 0.945E-05 d Force =-0.1350782E+02[-0.135E+02,-0.135E+02] d Ewald =-0.1350782E+02 0.858E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2540019E-02 (-0.2065067E+00) number of electron 319.9999988 magnetization augmentation part 24.2851040 magnetization free energy = -0.499362219454E+03 energy without entropy= -0.499347414320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5170875E-02 (-0.4544551E-02) number of electron 319.9999988 magnetization augmentation part 24.2617088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5598 0.5598 free energy = -0.499367390329E+03 energy without entropy= -0.499347532616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8085512E-03 (-0.6164875E-03) number of electron 319.9999988 magnetization augmentation part 24.3023179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6544 1.0831 0.2256 free energy = -0.499368198880E+03 energy without entropy= -0.499359734861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2194008E-02 (-0.9807383E-04) number of electron 319.9999988 magnetization augmentation part 24.2808087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 1.3494 0.8310 0.2183 free energy = -0.499366004873E+03 energy without entropy= -0.499349990032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7920479E-03 (-0.1173099E-02) number of electron 319.9999988 magnetization augmentation part 24.2812198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 2.0714 0.9688 0.2184 0.2184 free energy = -0.499366796921E+03 energy without entropy= -0.499351276911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8247300E-03 (-0.2361970E-03) number of electron 319.9999988 magnetization augmentation part 24.2820585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 2.2391 1.0280 1.0280 0.2249 0.2249 free energy = -0.499365972191E+03 energy without entropy= -0.499350199508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6491173E-06 (-0.3522880E-04) number of electron 319.9999988 magnetization augmentation part 24.2814349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 2.2355 1.1541 1.1541 0.7675 0.2257 0.2257 free energy = -0.499365971542E+03 energy without entropy= -0.499350008911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2943529E-05 (-0.2755924E-05) number of electron 319.9999988 magnetization augmentation part 24.2814349 magnetization free energy = -0.499365968598E+03 energy without entropy= -0.499350301251E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5574 2 -41.5574 3 -44.5518 4 -44.5518 5 -99.8160 6 -96.0193 7 -99.8161 8 -96.0191 9 -79.5835 10 -75.7120 11 -79.5835 12 -75.7127 13 -79.8101 14 -75.3243 15 -79.8101 16 -75.3234 17 -79.1522 18 -76.1681 19 -79.1522 20 -76.1682 21 -79.5149 22 -75.9569 23 -79.5149 24 -75.9564 25 -78.3381 26 -77.0793 27 -78.3381 28 -77.0792 29 -78.6402 30 -76.5544 31 -78.6402 32 -76.5543 33 -77.4906 34 -77.3651 35 -77.4905 36 -77.3651 37 -80.5225 38 -80.6254 39 -80.5225 40 -80.6254 41 -80.4455 42 -80.7808 43 -80.4455 44 -80.7808 45 -81.7196 46 -79.7889 47 -81.7196 48 -79.7889 49 -42.2550 50 -39.5903 51 -42.2550 52 -39.5901 53 -42.0708 54 -40.2090 55 -42.0708 56 -40.2089 57 -42.3624 58 -39.8058 59 -42.3624 60 -39.8058 61 -42.3988 62 -39.7531 63 -42.3988 64 -39.7532 65 -41.1627 66 -39.6004 67 -41.1626 68 -39.6005 69 -40.2328 70 -41.1217 71 -40.2328 72 -41.1217 73 -43.3177 74 -44.1492 75 -43.3177 76 -44.1492 77 -43.7533 78 -43.8264 79 -43.7533 80 -43.8264 81 -43.4841 82 -44.9034 83 -43.4841 84 -44.9034 85 -43.3710 86 -43.7455 87 -43.3710 88 -43.7455 89 -45.5780 90 -43.1866 91 -45.5780 92 -43.1866 93 -45.4515 94 -43.0360 95 -45.4515 96 -43.0360 E-fermi : -1.8406 XC(G=0): -4.3328 alpha+bet : -3.1374 Fermi energy: -1.8405992340 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2608 2.00000 2 -28.2442 2.00000 3 -26.3898 2.00000 4 -26.3829 2.00000 5 -25.5756 2.00000 6 -25.5250 2.00000 7 -25.3764 2.00000 8 -25.3376 2.00000 9 -25.1672 2.00000 10 -24.9937 2.00000 11 -24.9068 2.00000 12 -24.8852 2.00000 13 -24.4517 2.00000 14 -24.4451 2.00000 15 -24.4383 2.00000 16 -24.4185 2.00000 17 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1.5412 0.00000 169 1.7132 0.00000 170 1.8095 0.00000 171 2.0515 0.00000 172 2.1533 0.00000 173 2.4025 0.00000 174 2.4835 0.00000 175 2.6620 0.00000 176 2.6668 0.00000 177 2.7876 0.00000 178 2.8833 0.00000 179 3.0024 0.00000 180 3.0780 0.00000 181 3.0903 0.00000 182 3.1922 0.00000 183 3.2064 0.00000 184 3.3734 0.00000 185 3.3958 0.00000 186 3.5032 0.00000 187 3.5227 0.00000 188 3.5917 0.00000 189 3.6457 0.00000 190 3.7990 0.00000 191 3.8015 0.00000 192 4.0266 0.00000 193 4.0553 0.00000 194 4.1524 0.00000 195 4.2222 0.00000 196 4.2348 0.00000 197 4.2924 0.00000 198 4.3828 0.00000 199 4.4780 0.00000 200 4.5324 0.00000 201 4.6279 0.00000 202 4.7319 0.00000 203 4.9200 0.00000 204 4.9207 0.00000 205 4.9749 0.00000 206 4.9979 0.00000 207 5.0993 0.00000 208 5.2036 0.00000 209 5.3145 0.00000 210 5.3425 0.00000 211 5.3749 0.00000 212 5.3998 0.00000 213 5.4814 0.00000 214 5.5741 0.00000 215 5.5872 0.00000 216 5.6104 0.00000 217 5.6887 0.00000 218 5.7115 0.00000 219 5.7773 0.00000 220 5.8420 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0.002076 0.015045 2.45606 6.99882 13.85066 -0.001041 0.008241 0.014013 0.18595 7.12360 15.18121 -0.021835 -0.000445 -0.003101 0.22518 2.44863 14.58925 -0.016246 -0.011570 0.000819 3.79118 2.17331 15.18121 -0.021835 -0.000445 -0.003101 3.83042 7.39892 14.58925 -0.016246 -0.011570 0.000819 0.97020 1.19719 19.77213 0.002801 -0.003539 0.023858 1.20036 6.96993 21.71974 -0.000290 0.029621 -0.040410 4.57543 6.14748 19.77213 0.002801 -0.003539 0.023858 4.80559 2.01964 21.71974 -0.000290 0.029621 -0.040410 1.97820 0.07093 20.33299 0.004889 0.017720 0.012163 2.09503 8.19604 21.39146 -0.021871 -0.013553 -0.022260 5.58344 5.02123 20.33299 0.004889 0.017720 0.012163 5.70027 3.24574 21.39146 -0.021871 -0.013553 -0.022260 0.88096 4.84236 20.51850 0.025085 -0.012853 0.034715 1.15321 3.01515 22.48201 -0.007555 0.016685 -0.008402 4.48619 -0.10794 20.51850 0.025085 -0.012853 0.034715 4.75844 7.96544 22.48201 -0.007555 0.016685 -0.008402 1.83265 6.02337 19.97707 0.023369 -0.037070 -0.003284 1.71387 1.90289 21.53938 0.011956 0.027539 -0.014403 5.43788 1.07308 19.97707 0.023369 -0.037070 -0.003284 5.31910 6.85319 21.53938 0.011956 0.027539 -0.014403 2.68935 5.48162 23.63489 0.004105 -0.014237 -0.018419 2.41825 3.10726 18.87455 -0.004179 0.005810 0.013614 6.29458 0.53133 23.63489 0.004105 -0.014237 -0.018419 6.02348 8.05756 18.87455 -0.004179 0.005810 0.013614 0.27474 -0.48360 23.76220 0.008432 -0.017334 0.011916 0.41621 7.85790 18.94335 0.002248 0.002196 0.015629 3.87998 4.46670 23.76220 0.008432 -0.017334 0.011916 4.02145 2.90760 18.94335 0.002248 0.002196 0.015629 ----------------------------------------------------------------------------------- total drift: 0.016565 -0.001679 0.058065 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5759445874 eV energy without entropy= -504.5602772401 energy(sigma->0) = -504.56811091 d Force = 0.2499203E-02[ 0.114E-02, 0.386E-02] d Energy = 0.2497364E-02 0.184E-05 d Force =-0.2330802E+02[-0.233E+02,-0.233E+02] d Ewald =-0.2330801E+02-0.101E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002497 1 .order -0.002499 -0.003861 -0.001138 (g-gl).g = 0.900E-02 g.g = 0.861E-02 gl.gl = 0.100E-01 g(Force) = 0.861E-02 g(Stress)= 0.000E+00 ortho = 0.329E-03 gamma = 0.89629 trial = 0.43344 opt step = 0.61452 (harmonic = 0.61452) maximal distance =0.00611096 next E = -504.576184 (d E = -0.00274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9553595E-03 (-0.3607613E-01) number of electron 319.9999987 magnetization augmentation part 24.2833271 magnetization free energy = -0.499365016182E+03 energy without entropy= -0.499349451714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7859433E-03 (-0.7851771E-03) number of electron 319.9999987 magnetization augmentation part 24.2770360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7339 0.7339 free energy = -0.499365802125E+03 energy without entropy= -0.499348716473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3371408E-03 (-0.6204389E-04) number of electron 319.9999987 magnetization augmentation part 24.2930147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6515 1.0745 0.2286 free energy = -0.499366139266E+03 energy without entropy= -0.499353663499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4576372E-03 (-0.2135847E-04) number of electron 319.9999987 magnetization augmentation part 24.2811128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0029 1.8388 0.9662 0.2036 free energy = -0.499365681629E+03 energy without entropy= -0.499349483225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6442344E-04 (-0.6577614E-04) number of electron 319.9999987 magnetization augmentation part 24.2830530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8620 2.0376 0.9728 0.2359 0.2014 free energy = -0.499365746052E+03 energy without entropy= -0.499350098826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6549158E-04 (-0.5681925E-04) number of electron 319.9999987 magnetization augmentation part 24.2827763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 2.2852 1.0116 1.0116 0.2059 0.2059 free energy = -0.499365680561E+03 energy without entropy= -0.499349916445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7701965E-07 (-0.1340250E-05) number of electron 319.9999987 magnetization augmentation part 24.2827763 magnetization free energy = -0.499365680484E+03 energy without entropy= -0.499349859141E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5567 2 -41.5567 3 -44.5513 4 -44.5513 5 -99.8157 6 -96.0180 7 -99.8157 8 -96.0183 9 -79.5829 10 -75.7138 11 -79.5829 12 -75.7141 13 -79.8114 14 -75.3238 15 -79.8114 16 -75.3234 17 -79.1551 18 -76.1696 19 -79.1551 20 -76.1697 21 -79.5120 22 -75.9505 23 -79.5120 24 -75.9503 25 -78.3401 26 -77.0823 27 -78.3401 28 -77.0823 29 -78.6415 30 -76.5526 31 -78.6415 32 -76.5525 33 -77.4909 34 -77.3649 35 -77.4909 36 -77.3649 37 -80.5236 38 -80.6246 39 -80.5236 40 -80.6246 41 -80.4450 42 -80.7813 43 -80.4450 44 -80.7813 45 -81.7190 46 -79.7883 47 -81.7190 48 -79.7883 49 -42.2554 50 -39.5938 51 -42.2554 52 -39.5938 53 -42.0728 54 -40.2225 55 -42.0728 56 -40.2224 57 -42.3596 58 -39.8059 59 -42.3596 60 -39.8059 61 -42.4010 62 -39.7495 63 -42.4010 64 -39.7495 65 -41.1586 66 -39.5983 67 -41.1586 68 -39.5983 69 -40.2285 70 -41.1209 71 -40.2285 72 -41.1210 73 -43.3156 74 -44.1499 75 -43.3156 76 -44.1499 77 -43.7567 78 -43.8243 79 -43.7567 80 -43.8243 81 -43.4803 82 -44.9042 83 -43.4803 84 -44.9042 85 -43.3765 86 -43.7441 87 -43.3765 88 -43.7441 89 -45.5684 90 -43.1851 91 -45.5684 92 -43.1851 93 -45.4536 94 -43.0323 95 -45.4536 96 -43.0323 E-fermi : -1.8403 XC(G=0): -4.3318 alpha+bet : -3.1374 Fermi energy: -1.8402791584 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2636 2.00000 2 -28.2470 2.00000 3 -26.3869 2.00000 4 -26.3800 2.00000 5 -25.5753 2.00000 6 -25.5246 2.00000 7 -25.3757 2.00000 8 -25.3370 2.00000 9 -25.1680 2.00000 10 -24.9943 2.00000 11 -24.9074 2.00000 12 -24.8855 2.00000 13 -24.4508 2.00000 14 -24.4441 2.00000 15 -24.4404 2.00000 16 -24.4206 2.00000 17 -24.1144 2.00000 18 -24.0902 2.00000 19 -24.0838 2.00000 20 -24.0567 2.00000 21 -23.9192 2.00000 22 -23.8050 2.00000 23 -23.3893 2.00000 24 -23.3757 2.00000 25 -23.0938 2.00000 26 -23.0774 2.00000 27 -22.1807 2.00000 28 -22.1745 2.00000 29 -21.8177 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-25.5384 2.00000 7 -25.3676 2.00000 8 -25.3485 2.00000 9 -25.1275 2.00000 10 -25.0369 2.00000 11 -24.9152 2.00000 12 -24.9037 2.00000 13 -24.4986 2.00000 14 -24.4911 2.00000 15 -24.4348 2.00000 16 -24.4249 2.00000 17 -24.1498 2.00000 18 -24.1451 2.00000 19 -23.9893 2.00000 20 -23.9659 2.00000 21 -23.8702 2.00000 22 -23.8012 2.00000 23 -23.3894 2.00000 24 -23.3825 2.00000 25 -23.0883 2.00000 26 -23.0798 2.00000 27 -22.1767 2.00000 28 -22.1733 2.00000 29 -21.8460 2.00000 30 -21.8440 2.00000 31 -21.5714 2.00000 32 -21.5287 2.00000 33 -21.2048 2.00000 34 -21.1618 2.00000 35 -20.3330 2.00000 36 -20.3138 2.00000 37 -20.2815 2.00000 38 -20.2672 2.00000 39 -20.1114 2.00000 40 -20.0682 2.00000 41 -14.5694 2.00000 42 -14.3883 2.00000 43 -14.2794 2.00000 44 -14.2720 2.00000 45 -13.5928 2.00000 46 -13.4988 2.00000 47 -13.2608 2.00000 48 -13.2077 2.00000 49 -12.9470 2.00000 50 -12.9360 2.00000 51 -12.8323 2.00000 52 -12.7351 2.00000 53 -12.5080 2.00000 54 -12.3352 2.00000 55 -11.8057 2.00000 56 -11.7607 2.00000 57 -11.4579 2.00000 58 -11.4324 2.00000 59 -11.2468 2.00000 60 -11.2206 2.00000 61 -11.1447 2.00000 62 -11.1235 2.00000 63 -11.0225 2.00000 64 -10.9160 2.00000 65 -10.8147 2.00000 66 -10.7102 2.00000 67 -10.6622 2.00000 68 -10.5821 2.00000 69 -10.4521 2.00000 70 -10.3823 2.00000 71 -10.1278 2.00000 72 -10.0316 2.00000 73 -9.9750 2.00000 74 -9.9570 2.00000 75 -9.9334 2.00000 76 -9.8811 2.00000 77 -9.7672 2.00000 78 -9.7502 2.00000 79 -9.7146 2.00000 80 -9.6651 2.00000 81 -9.5152 2.00000 82 -9.4471 2.00000 83 -9.4192 2.00000 84 -9.3541 2.00000 85 -9.1202 2.00000 86 -8.8359 2.00000 87 -8.5976 2.00000 88 -8.4940 2.00000 89 -8.4705 2.00000 90 -8.3855 2.00000 91 -8.3400 2.00000 92 -8.2899 2.00000 93 -8.2032 2.00000 94 -8.1850 2.00000 95 -8.0863 2.00000 96 -8.0625 2.00000 97 -7.9484 2.00000 98 -7.9329 2.00000 99 -7.9099 2.00000 100 -7.8834 2.00000 101 -7.8135 2.00000 102 -7.8087 2.00000 103 -7.7520 2.00000 104 -7.7100 2.00000 105 -7.6975 2.00000 106 -7.5944 2.00000 107 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-0.028969 -0.036985 6.02395 8.05722 18.87476 -0.000838 0.006471 0.016700 0.27264 -0.48638 23.76240 0.015431 -0.025072 0.019687 0.41709 7.85856 18.94254 -0.003922 0.003720 0.021566 3.87787 4.46391 23.76240 0.015431 -0.025072 0.019687 4.02233 2.90826 18.94254 -0.003922 0.003720 0.021566 ----------------------------------------------------------------------------------- total drift: 0.007216 -0.014897 0.060970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5761950410 eV energy without entropy= -504.5603736985 energy(sigma->0) = -504.56828437 d Force = 0.2493400E-03[ 0.234E-04, 0.475E-03] d Energy = 0.2504535E-03-0.111E-05 d Force =-0.9722623E+01[-0.972E+01,-0.973E+01] d Ewald =-0.9722622E+01-0.935E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4000049E-02 (-0.2460879E+00) number of electron 319.9999986 magnetization augmentation part 24.2869474 magnetization free energy = -0.499361680512E+03 energy without entropy= -0.499346903847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5607473E-02 (-0.5203557E-02) number of electron 319.9999986 magnetization augmentation part 24.2680139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 0.7015 free energy = -0.499367287985E+03 energy without entropy= -0.499347925894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2186066E-02 (-0.3367921E-03) number of electron 319.9999986 magnetization augmentation part 24.3095881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 1.0566 0.2297 free energy = -0.499369474051E+03 energy without entropy= -0.499362885762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3331077E-02 (-0.1261032E-03) number of electron 319.9999986 magnetization augmentation part 24.2861086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 2.0928 0.9480 0.2349 free energy = -0.499366142974E+03 energy without entropy= -0.499351068596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6606071E-04 (-0.8689621E-04) number of electron 319.9999986 magnetization augmentation part 24.2796084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 2.2215 0.9009 0.9009 0.2379 free energy = -0.499366209034E+03 energy without entropy= -0.499349300152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5291166E-04 (-0.3355511E-04) number of electron 319.9999986 magnetization augmentation part 24.2846963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 2.2491 0.8995 0.8995 0.2382 0.2869 free energy = -0.499366156123E+03 energy without entropy= -0.499350612062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1255706E-04 (-0.2201600E-04) number of electron 319.9999986 magnetization augmentation part 24.2846232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 2.3763 1.1529 1.1529 0.8471 0.2378 0.2104 free energy = -0.499366143566E+03 energy without entropy= -0.499350586733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8883835E-06 (-0.1644859E-05) number of electron 319.9999986 magnetization augmentation part 24.2846232 magnetization free energy = -0.499366142677E+03 energy without entropy= -0.499350191479E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5484 2 -41.5484 3 -44.5539 4 -44.5539 5 -99.8138 6 -96.0153 7 -99.8138 8 -96.0154 9 -79.5916 10 -75.7182 11 -79.5916 12 -75.7181 13 -79.8085 14 -75.3196 15 -79.8085 16 -75.3198 17 -79.1389 18 -76.1509 19 -79.1389 20 -76.1509 21 -79.5121 22 -75.9567 23 -79.5121 24 -75.9568 25 -78.3390 26 -77.0744 27 -78.3390 28 -77.0744 29 -78.6363 30 -76.5457 31 -78.6363 32 -76.5457 33 -77.4863 34 -77.3615 35 -77.4863 36 -77.3615 37 -80.5265 38 -80.6238 39 -80.5265 40 -80.6238 41 -80.4466 42 -80.7885 43 -80.4466 44 -80.7885 45 -81.7203 46 -79.7891 47 -81.7203 48 -79.7891 49 -42.2584 50 -39.5919 51 -42.2584 52 -39.5920 53 -42.0742 54 -40.2174 55 -42.0742 56 -40.2174 57 -42.3479 58 -39.8013 59 -42.3479 60 -39.8013 61 -42.3837 62 -39.7449 63 -42.3837 64 -39.7448 65 -41.1632 66 -39.6021 67 -41.1632 68 -39.6021 69 -40.2110 70 -41.1282 71 -40.2111 72 -41.1281 73 -43.3257 74 -44.1551 75 -43.3257 76 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18.87565 -0.008363 0.003858 0.004151 0.26781 -0.49380 23.76333 -0.020603 0.026095 -0.033891 0.41917 7.86026 18.94103 -0.011362 0.002595 0.023072 3.87305 4.45649 23.76333 -0.020603 0.026095 -0.033891 4.02440 2.90997 18.94103 -0.011362 0.002595 0.023072 ----------------------------------------------------------------------------------- total drift: -0.001419 -0.010686 0.041285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5787378187 eV energy without entropy= -504.5627866205 energy(sigma->0) = -504.57076222 d Force = 0.2505047E-02[ 0.106E-02, 0.395E-02] d Energy = 0.2542778E-02-0.377E-04 d Force =-0.2267416E+02[-0.226E+02,-0.227E+02] d Ewald =-0.2267415E+02-0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002543 1 .order -0.002505 -0.003948 -0.001062 (g-gl).g = 0.817E-02 g.g = 0.828E-02 gl.gl = 0.861E-02 g(Force) = 0.828E-02 g(Stress)= 0.000E+00 ortho = 0.129E-03 gamma = 0.94921 trial = 0.46965 opt step = 0.64238 (harmonic = 0.64238) maximal distance =0.00572417 next E = -504.578895 (d E = -0.00270) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1139135E-02 (-0.3331759E-01) number of electron 319.9999986 magnetization augmentation part 24.2858631 magnetization free energy = -0.499365004430E+03 energy without entropy= -0.499349711148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8005671E-03 (-0.7125521E-03) number of electron 319.9999986 magnetization augmentation part 24.2777461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6496 0.6496 free energy = -0.499365804998E+03 energy without entropy= -0.499348388906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2962833E-03 (-0.4820948E-04) number of electron 319.9999986 magnetization augmentation part 24.2955042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 1.0453 0.2046 free energy = -0.499366101281E+03 energy without entropy= -0.499353837233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4893523E-03 (-0.1759825E-04) number of electron 319.9999986 magnetization augmentation part 24.2845670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 2.1312 0.9538 0.2024 free energy = -0.499365611929E+03 energy without entropy= -0.499349912832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3312129E-05 (-0.1175611E-04) number of electron 319.9999986 magnetization augmentation part 24.2843208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 2.2108 0.2025 0.9199 0.9199 free energy = -0.499365615241E+03 energy without entropy= -0.499349832661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2758959E-05 (-0.5271898E-05) number of electron 319.9999986 magnetization augmentation part 24.2843208 magnetization free energy = -0.499365618000E+03 energy without entropy= -0.499349893159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5449 2 -41.5449 3 -44.5544 4 -44.5544 5 -99.8126 6 -96.0147 7 -99.8126 8 -96.0156 9 -79.5945 10 -75.7215 11 -79.5945 12 -75.7197 13 -79.8068 14 -75.3180 15 -79.8068 16 -75.3205 17 -79.1320 18 -76.1430 19 -79.1320 20 -76.1432 21 -79.5116 22 -75.9597 23 -79.5116 24 -75.9614 25 -78.3381 26 -77.0713 27 -78.3381 28 -77.0712 29 -78.6339 30 -76.5434 31 -78.6339 32 -76.5435 33 -77.4837 34 -77.3606 35 -77.4837 36 -77.3606 37 -80.5276 38 -80.6230 39 -80.5276 40 -80.6230 41 -80.4465 42 -80.7907 43 -80.4465 44 -80.7907 45 -81.7199 46 -79.7893 47 -81.7199 48 -79.7893 49 -42.2590 50 -39.5915 51 -42.2590 52 -39.5912 53 -42.0741 54 -40.2152 55 -42.0741 56 -40.2153 57 -42.3430 58 -39.7997 59 -42.3430 60 -39.7996 61 -42.3766 62 -39.7431 63 -42.3766 64 -39.7435 65 -41.1644 66 -39.6034 67 -41.1643 68 -39.6037 69 -40.2043 70 -41.1306 71 -40.2042 72 -41.1306 73 -43.3292 74 -44.1564 75 -43.3292 76 -44.1564 77 -43.7582 78 -43.8331 79 -43.7582 80 -43.8331 81 -43.4849 82 -44.8957 83 -43.4849 84 -44.8957 85 -43.3946 86 -43.7570 87 -43.3946 88 -43.7570 89 -45.5794 90 -43.1934 91 -45.5794 92 -43.1934 93 -45.4256 94 -43.0292 95 -45.4256 96 -43.0292 E-fermi : -1.8422 XC(G=0): -4.3203 alpha+bet : -3.1374 Fermi energy: -1.8421568423 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2374 2.00000 3 -26.3812 2.00000 4 -26.3741 2.00000 5 -25.5785 2.00000 6 -25.5276 2.00000 7 -25.3819 2.00000 8 -25.3426 2.00000 9 -25.1759 2.00000 10 -25.0008 2.00000 11 -24.9156 2.00000 12 -24.8939 2.00000 13 -24.4477 2.00000 14 -24.4426 2.00000 15 -24.4390 2.00000 16 -24.4192 2.00000 17 -24.1019 2.00000 18 -24.0909 2.00000 19 -24.0678 2.00000 20 -24.0656 2.00000 21 -23.9092 2.00000 22 -23.8007 2.00000 23 -23.3747 2.00000 24 -23.3609 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5077221E-02 (-0.2717598E+00) number of electron 319.9999986 magnetization augmentation part 24.2869478 magnetization free energy = -0.499360538020E+03 energy without entropy= -0.499345600253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5469121E-02 (-0.5787737E-02) number of electron 319.9999986 magnetization augmentation part 24.2773679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.499366007141E+03 energy without entropy= -0.499348323666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2177511E-02 (-0.2992799E-03) number of electron 319.9999986 magnetization augmentation part 24.3087965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6630 1.0643 0.2617 free energy = -0.499368184652E+03 energy without entropy= -0.499361099417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2770818E-02 (-0.1274712E-03) number of electron 319.9999986 magnetization augmentation part 24.2837945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 1.9104 0.9324 0.2414 free energy = -0.499365413834E+03 energy without entropy= -0.499349669160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5052575E-03 (-0.5185461E-03) number of electron 319.9999986 magnetization augmentation part 24.2828101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 2.1553 0.9417 0.2349 0.2349 free energy = -0.499365919091E+03 energy without entropy= -0.499350255995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5088387E-03 (-0.2667074E-03) number of electron 319.9999986 magnetization augmentation part 24.2842343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 2.2769 0.9695 0.9695 0.2313 0.2313 free energy = -0.499365410252E+03 energy without entropy= -0.499349821168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1589618E-05 (-0.8505026E-05) number of electron 319.9999986 magnetization augmentation part 24.2842343 magnetization free energy = -0.499365408663E+03 energy without entropy= -0.499349943015E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5382 2 -41.5382 3 -44.5552 4 -44.5552 5 -99.8185 6 -96.0134 7 -99.8185 8 -96.0141 9 -79.5904 10 -75.7101 11 -79.5904 12 -75.7109 13 -79.8050 14 -75.3175 15 -79.8050 16 -75.3162 17 -79.1564 18 -76.1380 19 -79.1564 20 -76.1383 21 -79.5140 22 -75.9653 23 -79.5140 24 -75.9646 25 -78.3435 26 -77.0570 27 -78.3435 28 -77.0570 29 -78.6343 30 -76.5404 31 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0.051626 0.25090 6.60434 12.59700 -0.055781 -0.050684 0.024559 0.78686 2.36969 18.70031 0.004814 0.016376 0.020684 6.40607 7.61919 12.38788 0.013150 -0.027667 -0.009457 4.39209 7.31999 18.70031 0.004814 0.016376 0.020684 2.80084 2.66889 12.38788 0.013150 -0.027667 -0.009457 3.21295 8.79357 20.25872 -0.036118 -0.017172 -0.003969 3.86474 0.58496 11.62952 -0.006822 -0.007071 0.004013 6.81818 3.84327 20.25872 -0.036118 -0.017172 -0.003969 0.25951 5.53526 11.62952 -0.006822 -0.007071 0.004013 3.04685 9.16745 17.85266 -0.015310 0.025286 -0.008310 3.62312 1.03317 14.02490 0.001365 0.014670 -0.025704 6.65208 4.21715 17.85266 -0.015310 0.025286 -0.008310 0.01789 5.98347 14.02490 0.001365 0.014670 -0.025704 1.98228 7.20335 18.87530 0.021486 0.013128 0.004018 5.19517 2.35198 12.69670 0.033791 0.025489 0.000839 5.58751 2.25306 18.87530 0.021486 0.013128 0.004018 1.58994 7.30228 12.69670 0.033791 0.025489 0.000839 1.28792 0.78690 16.39216 0.013710 -0.016804 0.001872 5.37927 8.90614 14.32681 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5.05419 23.14512 0.015296 0.001522 -0.005809 3.22312 3.20987 19.43885 -0.011262 0.012358 0.020532 7.02351 0.10390 23.14512 0.015296 0.001522 -0.005809 6.82836 8.16016 19.43885 -0.011262 0.012358 0.020532 0.99923 1.40483 17.08946 0.005376 0.006142 0.030802 5.70214 8.39363 13.49063 0.015615 -0.023729 -0.030725 4.60446 6.35513 17.08946 0.005376 0.006142 0.030802 2.09690 3.44333 13.49063 0.015615 -0.023729 -0.030725 1.94945 0.20201 16.81424 -0.002720 -0.009481 0.002013 4.70371 9.60017 14.05323 0.014416 -0.003463 0.005898 5.55468 5.15230 16.81424 -0.002720 -0.009481 0.002013 1.09847 4.64987 14.05323 0.014416 -0.003463 0.005898 1.38455 4.42252 16.43287 -0.009847 0.013136 -0.001826 5.72717 5.25343 13.80298 -0.005207 -0.015671 -0.006211 4.98978 9.37282 16.43287 -0.009847 0.013136 -0.001826 2.12194 0.30314 13.80298 -0.005207 -0.015671 -0.006211 1.67549 5.87053 16.88278 0.001512 -0.012380 -0.029651 4.98442 3.99076 13.11994 0.006642 -0.005815 0.005022 5.28072 0.92023 16.88278 0.001512 -0.012380 -0.029651 1.37919 8.94105 13.11994 0.006642 -0.005815 0.005022 1.50108 7.79657 15.56829 0.014531 0.000066 0.000382 6.05980 2.04876 13.85036 0.000178 0.004260 -0.000246 5.10631 2.84628 15.56829 0.014531 0.000066 0.000382 2.45457 6.99905 13.85036 0.000178 0.004260 -0.000246 0.18081 7.12134 15.18716 0.003156 0.012798 -0.008968 0.22672 2.44492 14.58572 0.010215 0.010733 -0.014149 3.78604 2.17104 15.18716 0.003156 0.012798 -0.008968 3.83195 7.39522 14.58572 0.010215 0.010733 -0.014149 0.97286 1.20054 19.77079 -0.007654 0.008746 -0.014409 1.20355 6.97535 21.71694 0.002735 0.005196 -0.039673 4.57809 6.15083 19.77079 -0.007654 0.008746 -0.014409 4.80879 2.02505 21.71694 0.002735 0.005196 -0.039673 1.98023 0.07276 20.33017 -0.002744 0.016799 0.012298 2.09996 8.19847 21.39059 0.018980 0.005691 -0.037897 5.58547 5.02305 20.33017 -0.002744 0.016799 0.012298 5.70519 3.24817 21.39059 0.018980 0.005691 -0.037897 0.88124 4.84258 20.52689 -0.013112 -0.031095 0.002969 1.16025 3.02459 22.47189 0.007480 -0.000944 -0.020377 4.48648 -0.10772 20.52689 -0.013112 -0.031095 0.002969 4.76549 7.97489 22.47189 0.007480 -0.000944 -0.020377 1.83344 6.01778 19.97520 0.015617 -0.004279 -0.011553 1.72279 1.90555 21.53741 0.001080 0.026605 -0.006050 5.43868 1.06749 19.97520 0.015617 -0.004279 -0.011553 5.32803 6.85585 21.53741 0.001080 0.026605 -0.006050 2.70056 5.49204 23.63445 -0.017546 -0.003617 -0.010109 2.42111 3.10535 18.87684 -0.017249 -0.003059 -0.008372 6.30579 0.54175 23.63445 -0.017546 -0.003617 -0.010109 6.02635 8.05564 18.87684 -0.017249 -0.003059 -0.008372 0.26055 -0.50281 23.76340 -0.004714 0.008352 -0.012554 0.42166 7.86261 18.93951 -0.007091 -0.005582 0.014852 3.86579 4.44748 23.76340 -0.004714 0.008352 -0.012554 4.02690 2.91232 18.93951 -0.007091 -0.005582 0.014852 ----------------------------------------------------------------------------------- total drift: 0.021236 0.045522 0.021688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5813161875 eV energy without entropy= -504.5658505394 energy(sigma->0) = -504.57358336 d Force = 0.2378916E-02[ 0.755E-03, 0.400E-02] d Energy = 0.2339954E-02 0.390E-04 d Force =-0.1648539E+02[-0.165E+02,-0.165E+02] d Ewald =-0.1648541E+02 0.199E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002340 1 .order -0.002379 -0.004003 -0.000755 (g-gl).g = 0.847E-02 g.g = 0.859E-02 gl.gl = 0.828E-02 g(Force) = 0.859E-02 g(Stress)= 0.000E+00 ortho = 0.289E-03 gamma = 1.02240 trial = 0.45058 opt step = 0.55525 (harmonic = 0.55525) maximal distance =0.00500273 next E = -504.581443 (d E = -0.00247) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7785946E-03 (-0.1466422E-01) number of electron 319.9999986 magnetization augmentation part 24.2856261 magnetization free energy = -0.499364631658E+03 energy without entropy= -0.499349389666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3198867E-03 (-0.3206889E-03) number of electron 319.9999986 magnetization augmentation part 24.2824535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 0.8581 free energy = -0.499364951544E+03 energy without entropy= -0.499348780581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1915848E-03 (-0.2534474E-04) number of electron 319.9999986 magnetization augmentation part 24.2927224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 1.0776 0.2126 free energy = -0.499365143129E+03 energy without entropy= -0.499352082169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2336592E-03 (-0.9769797E-05) number of electron 319.9999986 magnetization augmentation part 24.2847486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 2.0169 0.9399 0.2044 free energy = -0.499364909470E+03 energy without entropy= -0.499349415451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2318100E-04 (-0.2233361E-04) number of electron 319.9999986 magnetization augmentation part 24.2851604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 2.2004 0.9442 0.2050 0.2360 free energy = -0.499364932651E+03 energy without entropy= -0.499349587339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1967286E-04 (-0.1685367E-04) number of electron 319.9999986 magnetization augmentation part 24.2848804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 2.2722 0.9845 0.9845 0.2032 0.2150 free energy = -0.499364912978E+03 energy without entropy= -0.499349475442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3877722E-07 (-0.5075835E-06) number of electron 319.9999986 magnetization augmentation part 24.2848804 magnetization free energy = -0.499364913017E+03 energy without entropy= -0.499349474718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5361 2 -41.5361 3 -44.5554 4 -44.5554 5 -99.8201 6 -96.0127 7 -99.8201 8 -96.0130 9 -79.5896 10 -75.7075 11 -79.5896 12 -75.7076 13 -79.8048 14 -75.3159 15 -79.8048 16 -75.3157 17 -79.1623 18 -76.1368 19 -79.1623 20 -76.1369 21 -79.5151 22 -75.9661 23 -79.5151 24 -75.9660 25 -78.3450 26 -77.0532 27 -78.3450 28 -77.0531 29 -78.6345 30 -76.5392 31 -78.6345 32 -76.5392 33 -77.4883 34 -77.3600 35 -77.4882 36 -77.3601 37 -80.5262 38 -80.6142 39 -80.5262 40 -80.6142 41 -80.4477 42 -80.8024 43 -80.4477 44 -80.8024 45 -81.7214 46 -79.7921 47 -81.7214 48 -79.7921 49 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0.783E+01 -.626E+01 0.230E+01 0.384E+01 -.583E-04 0.703E-04 -.538E-03 ----------------------------------------------------------------------------------------------- 0.176E+02 0.498E+02 0.915E+02 0.306E-12 -.153E-12 0.232E-11 -.176E+02 -.497E+02 -.913E+02 0.135E-02 -.113E-01 -.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13093 -0.09952 15.12730 0.010433 -0.022105 -0.044040 3.47431 4.85077 15.12730 0.010433 -0.022105 -0.044040 6.88985 9.10309 21.19191 0.003426 -0.001389 -0.003843 3.28461 4.15279 21.19191 0.003426 -0.001389 -0.003843 3.14635 8.13295 18.85472 0.040179 -0.041861 0.076016 3.85602 1.65383 12.59729 -0.076241 -0.049055 0.023806 6.75159 3.18265 18.85472 0.040179 -0.041861 0.076016 0.25079 6.60413 12.59729 -0.076241 -0.049055 0.023806 0.78740 2.36978 18.70051 -0.007320 0.028423 0.016616 6.40534 7.61883 12.38786 0.027160 -0.040435 -0.008750 4.39264 7.32007 18.70051 -0.007320 0.028423 0.016616 2.80010 2.66854 12.38786 0.027160 -0.040435 -0.008750 3.21359 8.79377 20.25909 -0.038139 -0.018990 -0.013362 3.86461 0.58430 11.63015 -0.005054 0.001482 0.010221 6.81882 3.84347 20.25909 -0.038139 -0.018990 -0.013362 0.25938 5.53459 11.63015 -0.005054 0.001482 0.010221 3.04680 9.16758 17.85291 -0.015707 0.036751 -0.018751 3.62295 1.03308 14.02554 0.001469 0.017714 -0.030599 6.65203 4.21728 17.85291 -0.015707 0.036751 -0.018751 0.01772 5.98337 14.02554 0.001469 0.017714 -0.030599 1.98265 7.20339 18.87556 0.023629 0.015750 0.003497 5.19457 2.35206 12.69709 0.038259 0.026011 -0.001206 5.58789 2.25309 18.87556 0.023629 0.015750 0.003497 1.58934 7.30235 12.69709 0.038259 0.026011 -0.001206 1.28719 0.78671 16.39271 0.017968 -0.022727 0.001306 5.37962 8.90572 14.32673 -0.044259 0.047017 0.003458 4.89243 5.73700 16.39271 0.017968 -0.022727 0.001306 1.77438 3.95543 14.32673 -0.044259 0.047017 0.003458 2.08040 4.98162 16.83190 0.001457 0.042244 0.043985 4.84938 4.78363 13.70882 0.011751 0.007283 0.027723 5.68564 0.03133 16.83190 0.001457 0.042244 0.043985 1.24415 9.73392 13.70882 0.011751 0.007283 0.027723 0.54825 7.82909 15.83183 -0.036588 -0.001230 0.004678 6.61281 1.93169 14.73623 0.003572 0.005520 0.019766 4.15348 2.87879 15.83183 -0.036588 -0.001230 0.004678 3.00758 6.88199 14.73623 0.003572 0.005520 0.019766 1.16440 0.60377 20.57130 -0.002284 -0.032663 0.028214 1.29901 7.93678 21.93365 -0.018270 -0.006914 0.016892 4.76964 5.55406 20.57130 -0.002284 -0.032663 0.028214 4.90425 2.98649 21.93365 -0.018270 -0.006914 0.016892 1.67978 5.40956 20.77183 0.035521 0.017186 0.017435 1.99085 2.71318 22.07315 0.023559 0.001588 0.001657 5.28502 0.45926 20.77183 0.035521 0.017186 0.017435 5.59608 7.66348 22.07315 0.023559 0.001588 0.001657 3.41830 5.05341 23.14528 0.010611 0.009014 -0.020907 3.22356 3.21011 19.43860 -0.015421 0.014248 0.025600 7.02354 0.10311 23.14528 0.010611 0.009014 -0.020907 6.82879 8.16041 19.43860 -0.015421 0.014248 0.025600 0.99834 1.40443 17.08998 0.004495 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6.99910 13.85038 -0.000575 0.003888 -0.003393 0.18038 7.12124 15.18768 0.003458 0.009953 -0.013523 0.22692 2.44467 14.58539 0.006800 0.009000 -0.014762 3.78561 2.17095 15.18768 0.003458 0.009953 -0.013523 3.83215 7.39496 14.58539 0.006800 0.009000 -0.014762 0.97308 1.20080 19.77071 -0.009500 0.011038 -0.018950 1.20382 6.97578 21.71652 0.003397 0.009224 -0.037707 4.57832 6.15110 19.77071 -0.009500 0.011038 -0.018950 4.80905 2.02548 21.71652 0.003397 0.009224 -0.037707 1.98042 0.07298 20.32998 -0.004001 0.016464 0.012878 2.10036 8.19864 21.39039 0.021914 0.008070 -0.038648 5.58565 5.02328 20.32998 -0.004001 0.016464 0.012878 5.70560 3.24835 21.39039 0.021914 0.008070 -0.038648 0.88132 4.84252 20.52765 -0.017524 -0.033276 0.000425 1.16096 3.02536 22.47094 -0.000056 0.001029 -0.017410 4.48655 -0.10777 20.52765 -0.017524 -0.033276 0.000425 4.76619 7.97565 22.47094 -0.000056 0.001029 -0.017410 1.83361 6.01734 19.97487 0.013536 -0.007886 -0.003038 1.72356 1.90591 21.53722 -0.000331 0.024569 -0.006514 5.43884 1.06704 19.97487 0.013536 -0.007886 -0.003038 5.32880 6.85621 21.53722 -0.000331 0.024569 -0.006514 2.70150 5.49285 23.63431 -0.020810 -0.001593 -0.007774 2.42131 3.10520 18.87704 -0.018474 -0.004331 -0.010566 6.30674 0.54255 23.63431 -0.020810 -0.001593 -0.007774 6.02655 8.05550 18.87704 -0.018474 -0.004331 -0.010566 0.25928 -0.50427 23.76334 0.001781 -0.000376 -0.003135 0.42206 7.86301 18.93928 -0.005427 -0.007249 0.012569 3.86452 4.44603 23.76334 0.001781 -0.000376 -0.003135 4.02730 2.91272 18.93928 -0.005427 -0.007249 0.012569 ----------------------------------------------------------------------------------- total drift: 0.015572 0.051658 0.047112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5814110101 eV energy without entropy= -504.5659727111 energy(sigma->0) = -504.57369186 d Force = 0.8380674E-04[-0.768E-05, 0.175E-03] d Energy = 0.9482266E-04-0.110E-04 d Force =-0.3819878E+01[-0.382E+01,-0.382E+01] d Ewald =-0.3819877E+01-0.410E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3728356E-02 (-0.1785927E+00) number of electron 319.9999989 magnetization augmentation part 24.2852003 magnetization free energy = -0.499361184622E+03 energy without entropy= -0.499346700545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3972774E-02 (-0.3959005E-02) number of electron 319.9999989 magnetization augmentation part 24.2709553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 0.7731 free energy = -0.499365157396E+03 energy without entropy= -0.499346897372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1922211E-02 (-0.2634413E-03) number of electron 319.9999989 magnetization augmentation part 24.3059515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 1.0717 0.2367 free energy = -0.499367079608E+03 energy without entropy= -0.499360078722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2644430E-02 (-0.1109558E-03) number of electron 319.9999989 magnetization augmentation part 24.2838204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 1.8892 0.9913 0.2380 free energy = -0.499364435177E+03 energy without entropy= -0.499349568951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2915172E-04 (-0.5629706E-04) number of electron 319.9999989 magnetization augmentation part 24.2803538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 2.0959 0.9473 0.9473 0.2404 free energy = -0.499364464329E+03 energy without entropy= -0.499348535053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1491313E-05 (-0.3315480E-04) number of electron 319.9999989 magnetization augmentation part 24.2831861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 2.1696 0.9955 0.9955 0.2408 0.2903 free energy = -0.499364462838E+03 energy without entropy= -0.499349328830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1500610E-04 (-0.2995512E-04) number of electron 319.9999989 magnetization augmentation part 24.2834104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0235 2.4050 1.2129 1.2129 0.8515 0.2406 0.2183 free energy = -0.499364447832E+03 energy without entropy= -0.499349391114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2897465E-05 (-0.1854149E-05) number of electron 319.9999989 magnetization augmentation part 24.2834104 magnetization free energy = -0.499364444934E+03 energy without entropy= -0.499349176525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5296 2 -41.5296 3 -44.5535 4 -44.5535 5 -99.8263 6 -96.0114 7 -99.8263 8 -96.0113 9 -79.6035 10 -75.7098 11 -79.6035 12 -75.7096 13 -79.8188 14 -75.3167 15 -79.8188 16 -75.3168 17 -79.1559 18 -76.1408 19 -79.1559 20 -76.1407 21 -79.5179 22 -75.9501 23 -79.5179 24 -75.9501 25 -78.3439 26 -77.0454 27 -78.3439 28 -77.0454 29 -78.6291 30 -76.5388 31 -78.6291 32 -76.5388 33 -77.4903 34 -77.3532 35 -77.4903 36 -77.3532 37 -80.5277 38 -80.6059 39 -80.5277 40 -80.6059 41 -80.4496 42 -80.8134 43 -80.4496 44 -80.8134 45 -81.7212 46 -79.7956 47 -81.7212 48 -79.7956 49 -42.2624 50 -39.5401 51 -42.2624 52 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0.779E+01 -.626E+01 0.229E+01 0.384E+01 -.944E-04 0.156E-03 -.448E-03 ----------------------------------------------------------------------------------------------- 0.173E+02 0.493E+02 0.926E+02 0.504E-12 0.156E-12 -.343E-11 -.173E+02 -.492E+02 -.924E+02 0.286E-03 -.807E-02 -.188E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13165 -0.09906 15.12755 0.001345 -0.022461 -0.038359 3.47359 4.85124 15.12755 0.001345 -0.022461 -0.038359 6.89033 9.10438 21.19105 0.017337 -0.003762 0.002983 3.28510 4.15408 21.19105 0.017337 -0.003762 0.002983 3.14793 8.13333 18.85632 0.006330 0.021306 -0.009254 3.85389 1.65196 12.59886 0.006225 0.003498 0.019250 6.75317 3.18303 18.85632 0.006330 0.021306 -0.009254 0.24866 6.60225 12.59886 0.006225 0.003498 0.019250 0.78914 2.37073 18.70158 -0.000172 0.023456 0.009904 6.40339 7.61667 12.38757 0.013892 -0.038125 -0.002281 4.39437 7.32102 18.70158 -0.000172 0.023456 0.009904 2.79815 2.66638 12.38757 0.013892 -0.038125 -0.002281 3.21498 8.79405 20.26010 -0.029675 -0.013469 0.000567 3.86403 0.58199 11.63261 -0.001667 -0.002704 0.006853 6.82021 3.84376 20.26010 -0.029675 -0.013469 0.000567 0.25879 5.53229 11.63261 -0.001667 -0.002704 0.006853 3.04625 9.16887 17.85336 0.005200 -0.024949 0.047589 3.62240 1.03313 14.02706 -0.013989 0.008533 -0.022015 6.65149 4.21858 17.85336 0.005200 -0.024949 0.047589 0.01717 5.98343 14.02706 -0.013989 0.008533 -0.022015 1.98451 7.20387 18.87656 0.021122 0.005544 0.015822 5.19334 2.35292 12.69843 -0.018007 -0.006370 -0.011867 5.58974 2.25358 18.87656 0.021122 0.005544 0.015822 1.58811 7.30322 12.69843 -0.018007 -0.006370 -0.011867 1.28504 0.78551 16.39468 -0.003982 0.009348 0.014165 5.37984 8.90531 14.32652 -0.019746 0.011784 -0.034668 4.89027 5.73580 16.39468 -0.003982 0.009348 0.014165 1.77461 3.95502 14.32652 -0.019746 0.011784 -0.034668 2.07706 4.98528 16.82876 0.007627 -0.024631 0.043330 4.84962 4.78238 13.71232 0.030252 0.014405 0.014446 5.68229 0.03498 16.82876 0.007627 -0.024631 0.043330 1.24438 9.73268 13.71232 0.030252 0.014405 0.014446 0.54712 7.82846 15.83259 0.001197 0.011656 0.014381 6.61295 1.93121 14.73534 0.031027 0.021732 0.032249 4.15236 2.87816 15.83259 0.001197 0.011656 0.014381 3.00772 6.88151 14.73534 0.031027 0.021732 0.032249 1.16386 0.60254 20.57034 -0.007360 0.006203 0.007986 1.30109 7.93796 21.93475 0.014421 -0.009059 -0.020647 4.76909 5.55284 20.57034 -0.007360 0.006203 0.007986 4.90633 2.98766 21.93475 0.014421 -0.009059 -0.020647 1.68006 5.41063 20.77387 0.008056 0.007532 -0.024102 1.99397 2.71353 22.07332 0.030725 0.005513 -0.004832 5.28529 0.46033 20.77387 0.008056 0.007532 -0.024102 5.59920 7.66383 22.07332 0.030725 0.005513 -0.004832 3.41863 5.05086 23.14540 -0.013643 0.041018 -0.037314 3.22474 3.21130 19.43829 -0.025449 0.010094 0.006166 7.02387 0.10056 23.14540 -0.013643 0.041018 -0.037314 6.82998 8.16159 19.43829 -0.025449 0.010094 0.006166 0.99533 1.40322 17.09260 0.016320 -0.013521 0.008103 5.70472 8.39221 13.48874 -0.000906 -0.006453 0.004279 4.60057 6.35352 17.09260 0.016320 -0.013521 0.008103 2.09949 3.44192 13.48874 -0.000906 -0.006453 0.004279 1.94741 0.20166 16.81622 0.005100 -0.017385 0.007121 4.70405 9.59848 14.05201 0.019859 -0.007764 0.010050 5.55265 5.15195 16.81622 0.005100 -0.017385 0.007121 1.09881 4.64819 14.05201 0.019859 -0.007764 0.010050 1.38333 4.42095 16.43105 -0.001820 0.020050 -0.000305 5.72748 5.25267 13.80502 -0.017660 -0.015154 0.002253 4.98856 9.37125 16.43105 -0.001820 0.020050 -0.000305 2.12224 0.30237 13.80502 -0.017660 -0.015154 0.002253 1.66782 5.87267 16.87043 -0.019457 0.036926 -0.025631 4.98551 3.99044 13.12296 -0.003527 -0.023521 -0.001666 5.27306 0.92237 16.87043 -0.019457 0.036926 -0.025631 1.38027 8.94073 13.12296 -0.003527 -0.023521 -0.001666 1.50011 7.79766 15.56758 -0.013010 -0.002011 0.003517 6.05929 2.04905 13.85038 -0.011062 0.003521 -0.018372 5.10535 2.84737 15.56758 -0.013010 -0.002011 0.003517 2.45405 6.99934 13.85038 -0.011062 0.003521 -0.018372 0.17895 7.12113 15.18922 0.000739 -0.000466 -0.026700 0.22777 2.44398 14.58388 -0.015045 -0.003067 -0.010146 3.78419 2.17084 15.18922 0.000739 -0.000466 -0.026700 3.83300 7.39428 14.58388 -0.015045 -0.003067 -0.010146 0.97366 1.20199 19.77003 -0.006481 -0.009550 0.003498 1.20483 6.97748 21.71418 0.002160 0.015864 -0.027243 4.57890 6.15228 19.77003 -0.006481 -0.009550 0.003498 4.81007 2.02719 21.71418 0.002160 0.015864 -0.027243 1.98097 0.07414 20.32959 -0.000732 0.008134 0.011185 2.10227 8.19943 21.38880 -0.011010 0.005311 -0.008921 5.58621 5.02444 20.32959 -0.000732 0.008134 0.011185 5.70751 3.24914 21.38880 -0.011010 0.005311 -0.008921 0.88117 4.84156 20.53033 0.013127 -0.006170 0.007379 1.16344 3.02806 22.46719 -0.014298 0.005731 -0.008524 4.48641 -0.10873 20.53033 0.013127 -0.006170 0.007379 4.76867 7.97836 22.46719 -0.014298 0.005731 -0.008524 1.83450 6.01560 19.97365 0.006217 -0.018374 0.025799 1.72627 1.90775 21.53642 -0.002989 0.010620 -0.009280 5.43974 1.06531 19.97365 0.006217 -0.018374 0.025799 5.33151 6.85804 21.53642 -0.002989 0.010620 -0.009280 2.70434 5.49563 23.63367 -0.011791 -0.007678 -0.013673 2.42160 3.10460 18.87750 -0.000949 -0.003526 -0.000651 6.30957 0.54533 23.63367 -0.011791 -0.007678 -0.013673 6.02683 8.05489 18.87750 -0.000949 -0.003526 -0.000651 0.25486 -0.50939 23.76304 0.019116 -0.022148 0.021550 0.42335 7.86425 18.93878 -0.012960 -0.005461 0.016028 3.86009 4.44090 23.76304 0.019116 -0.022148 0.021550 4.02858 2.91395 18.93878 -0.012960 -0.005461 0.016028 ----------------------------------------------------------------------------------- total drift: 0.026846 0.051875 0.026060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5831875013 eV energy without entropy= -504.5679190926 energy(sigma->0) = -504.57555330 d Force = 0.1743115E-02[ 0.495E-03, 0.299E-02] d Energy = 0.1776491E-02-0.334E-04 d Force =-0.1304181E+02[-0.130E+02,-0.131E+02] d Ewald =-0.1304182E+02 0.857E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001776 1 .order -0.001743 -0.002991 -0.000495 (g-gl).g = 0.669E-02 g.g = 0.640E-02 gl.gl = 0.859E-02 g(Force) = 0.640E-02 g(Stress)= 0.000E+00 ortho =-0.734E-04 gamma = 0.77840 trial = 0.47151 opt step = 0.56512 (harmonic = 0.56512) maximal distance =0.00437840 next E = -504.583203 (d E = -0.00179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5152214E-03 (-0.7059169E-02) number of electron 319.9999990 magnetization augmentation part 24.2832861 magnetization free energy = -0.499363932610E+03 energy without entropy= -0.499349000466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1926991E-03 (-0.1608261E-03) number of electron 319.9999990 magnetization augmentation part 24.2783788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5597 0.5597 free energy = -0.499364125309E+03 energy without entropy= -0.499347825538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3228670E-04 (-0.1312940E-04) number of electron 319.9999990 magnetization augmentation part 24.2874020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 1.0639 0.2016 free energy = -0.499364157596E+03 energy without entropy= -0.499350472708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9726876E-04 (-0.3967417E-05) number of electron 319.9999990 magnetization augmentation part 24.2823962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0108 1.8283 1.0043 0.1997 free energy = -0.499364060327E+03 energy without entropy= -0.499348850121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2122117E-05 (-0.3198767E-05) number of electron 319.9999990 magnetization augmentation part 24.2823962 magnetization free energy = -0.499364062449E+03 energy without entropy= -0.499348895574E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5282 2 -41.5281 3 -44.5532 4 -44.5532 5 -99.8277 6 -96.0115 7 -99.8277 8 -96.0120 9 -79.6060 10 -75.7104 11 -79.6060 12 -75.7093 13 -79.8215 14 -75.3158 15 -79.8215 16 -75.3173 17 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289362 Edisp (eV): -5.21919 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78827.95363 79000.79571-85510.13866 -316.67590 575.25848 94.12107 Hartree 83647.25264 83896.47538-77940.03063 -126.95661 272.39026 82.20886 E(xc) -1469.91870 -1470.26836 -1472.66510 -1.05355 1.61890 0.12637 Local ************************159112.16806 395.75108 -772.82815 -181.33820 n-local -844.17085 -838.16714 -852.39758 -1.95305 2.01874 0.68213 augment 206.61196 210.99618 218.28892 3.04380 -4.93380 0.44869 Kinetic 6060.95820 6110.58264 6234.62655 47.53171 -72.68357 4.21891 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67849 -6.73855 -5.82176 0.02624 0.16168 -0.06991 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0.950E-03 -.399E+02 0.479E+02 -.238E+03 0.439E+02 -.532E+02 0.243E+03 -.399E+01 0.534E+01 -.514E+01 -.517E-04 0.274E-04 -.708E-04 -.319E+02 0.182E+02 -.116E+02 0.381E+02 -.205E+02 0.778E+01 -.626E+01 0.229E+01 0.384E+01 -.227E-03 0.149E-03 0.931E-03 -.399E+02 0.479E+02 -.238E+03 0.439E+02 -.532E+02 0.243E+03 -.399E+01 0.534E+01 -.514E+01 -.516E-04 0.214E-04 -.723E-04 -.319E+02 0.182E+02 -.116E+02 0.381E+02 -.205E+02 0.778E+01 -.626E+01 0.229E+01 0.384E+01 -.225E-03 0.737E-04 0.757E-03 ----------------------------------------------------------------------------------------------- 0.173E+02 0.492E+02 0.924E+02 0.206E-12 -.508E-12 -.524E-12 -.172E+02 -.491E+02 -.926E+02 -.637E-02 -.310E-02 0.146E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13179 -0.09896 15.12761 -0.000995 -0.022166 -0.037310 3.47345 4.85133 15.12761 -0.000995 -0.022166 -0.037310 6.89043 9.10463 21.19088 0.019972 -0.003871 0.004208 3.28519 4.15434 21.19088 0.019972 -0.003871 0.004208 3.14825 8.13340 18.85664 -0.000895 0.033620 -0.026348 3.85347 1.65159 12.59918 0.022257 0.013401 0.016899 6.75348 3.18311 18.85664 -0.000895 0.033620 -0.026348 0.24824 6.60188 12.59918 0.022257 0.013401 0.016899 0.78948 2.37091 18.70180 0.002866 0.023708 0.009153 6.40300 7.61624 12.38752 0.014083 -0.037444 0.002522 4.39471 7.32121 18.70180 0.002866 0.023708 0.009153 2.79776 2.66595 12.38752 0.014083 -0.037444 0.002522 3.21525 8.79411 20.26029 -0.027067 -0.012006 0.004559 3.86391 0.58153 11.63309 -0.002617 -0.003128 0.007108 6.82049 3.84381 20.26029 -0.027067 -0.012006 0.004559 0.25868 5.53183 11.63309 -0.002617 -0.003128 0.007108 3.04614 9.16913 17.85344 0.008539 -0.039219 0.060924 3.62229 1.03315 14.02736 -0.017037 0.006877 -0.019508 6.65138 4.21883 17.85344 0.008539 -0.039219 0.060924 0.01706 5.98344 14.02736 -0.017037 0.006877 -0.019508 1.98488 7.20397 18.87676 0.019298 0.002718 0.018216 5.19310 2.35309 12.69869 -0.029397 -0.012824 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----------------------------------------------------------------------------------- total drift: 0.042754 0.036868 0.028668 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5832491170 eV energy without entropy= -504.5680822420 energy(sigma->0) = -504.57566568 d Force = 0.4675303E-04[-0.485E-05, 0.984E-04] d Energy = 0.6161578E-04-0.149E-04 d Force =-0.2583535E+01[-0.258E+01,-0.258E+01] d Ewald =-0.2583535E+01 0.532E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2523493E-02 (-0.1103037E+00) number of electron 319.9999993 magnetization augmentation part 24.2847533 magnetization free energy = -0.499361536835E+03 energy without entropy= -0.499346919722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2413518E-02 (-0.2466338E-02) number of electron 319.9999993 magnetization augmentation part 24.2744345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 0.6977 free energy = -0.499363950353E+03 energy without entropy= -0.499346773005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7650975E-03 (-0.3606709E-03) number of electron 319.9999993 magnetization augmentation part 24.2983291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5923 0.9251 0.2595 free energy = -0.499364715450E+03 energy without entropy= -0.499354897755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1111417E-02 (-0.6698407E-04) number of electron 319.9999993 magnetization augmentation part 24.2807770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 1.0970 1.0970 0.2250 free energy = -0.499363604033E+03 energy without entropy= -0.499347858167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4479797E-03 (-0.5638546E-03) number of electron 319.9999993 magnetization augmentation part 24.2838815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 2.0694 1.0088 0.2288 0.2288 free energy = -0.499364052012E+03 energy without entropy= -0.499349404755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4903827E-03 (-0.1744497E-03) number of electron 319.9999993 magnetization augmentation part 24.2837450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 2.3428 1.0149 1.0149 0.2331 0.2331 free energy = -0.499363561630E+03 energy without entropy= -0.499348594965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2297060E-05 (-0.1292026E-04) number of electron 319.9999993 magnetization augmentation part 24.2832337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 2.3869 1.1254 1.1254 0.7971 0.2337 0.2337 free energy = -0.499363563927E+03 energy without entropy= -0.499348428791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1631517E-05 (-0.1062226E-05) number of electron 319.9999993 magnetization augmentation part 24.2832337 magnetization free energy = -0.499363562295E+03 energy without entropy= -0.499348601844E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5289 2 -41.5289 3 -44.5485 4 -44.5485 5 -99.8242 6 -96.0120 7 -99.8242 8 -96.0118 9 -79.6045 10 -75.7120 11 -79.6045 12 -75.7124 13 -79.8200 14 -75.3119 15 -79.8200 16 -75.3113 17 -79.1609 18 -76.1471 19 -79.1609 20 -76.1472 21 -79.5069 22 -75.9484 23 -79.5069 24 -75.9480 25 -78.3422 26 -77.0465 27 -78.3422 28 -77.0464 29 -78.6230 30 -76.5456 31 -78.6230 32 -76.5456 33 -77.4959 34 -77.3489 35 -77.4959 36 -77.3490 37 -80.5265 38 -80.5964 39 -80.5265 40 -80.5964 41 -80.4487 42 -80.8205 43 -80.4487 44 -80.8205 45 -81.7185 46 -79.7948 47 -81.7185 48 -79.7948 49 -42.2632 50 -39.5288 51 -42.2632 52 -39.5286 53 -42.0795 54 -40.2075 55 -42.0795 56 -40.2075 57 -42.3441 58 -39.8023 59 -42.3441 60 -39.8023 61 -42.3599 62 -39.7416 63 -42.3599 64 -39.7418 65 -41.1749 66 -39.5957 67 -41.1748 68 -39.5958 69 -40.2238 70 -41.1139 71 -40.2237 72 -41.1139 73 -43.3223 74 -44.1237 75 -43.3223 76 -44.1237 77 -43.7737 78 -43.8014 79 -43.7737 80 -43.8014 81 -43.4744 82 -44.9248 83 -43.4744 84 -44.9248 85 -43.3792 86 -43.8048 87 -43.3792 88 -43.8048 89 -45.5886 90 -43.1945 91 -45.5886 92 -43.1945 93 -45.4352 94 -43.0356 95 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67811 -6.73845 -5.82407 0.02477 0.15997 -0.07000 ------------------------------------------------------------------------------------- Total 2.21411 -3.17260 -3.12510 -0.13194 0.84977 0.30510 in kB 1.91123 -2.73859 -2.69759 -0.11389 0.73352 0.26336 external pressure = -1.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.216E-03 0.309E-03 0.387E+02 0.424E+01 -.570E+01 -.452E+02 -.510E+01 0.117E+01 0.655E+01 0.842E+00 0.449E+01 0.210E-04 -.117E-04 0.921E-03 -.395E+02 0.479E+02 -.237E+03 0.434E+02 -.532E+02 0.243E+03 -.394E+01 0.532E+01 -.510E+01 -.154E-03 0.411E-04 0.206E-03 -.319E+02 0.183E+02 -.116E+02 0.381E+02 -.206E+02 0.779E+01 -.625E+01 0.229E+01 0.383E+01 0.387E-04 0.106E-03 0.863E-03 -.395E+02 0.479E+02 -.237E+03 0.434E+02 -.532E+02 0.243E+03 -.394E+01 0.532E+01 -.510E+01 -.154E-03 0.420E-04 0.206E-03 -.319E+02 0.183E+02 -.116E+02 0.381E+02 -.206E+02 0.779E+01 -.625E+01 0.229E+01 0.383E+01 0.369E-04 0.110E-03 0.880E-03 ----------------------------------------------------------------------------------------------- 0.169E+02 0.493E+02 0.931E+02 0.476E-12 0.224E-12 -.253E-12 -.169E+02 -.493E+02 -.933E+02 -.663E-02 0.269E-02 0.254E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13236 -0.09913 15.12692 -0.007198 -0.014411 -0.021689 3.47288 4.85116 15.12692 -0.007198 -0.014411 -0.021689 6.89127 9.10552 21.19033 0.025009 -0.003279 0.005640 3.28603 4.15523 21.19033 0.025009 -0.003279 0.005640 3.14943 8.13448 18.85723 -0.016109 -0.035807 0.024435 3.85238 1.65048 12.60077 0.040877 -0.006844 -0.023931 6.75466 3.18419 18.85723 -0.016109 -0.035807 0.024435 0.24715 6.60077 12.60077 0.040877 -0.006844 -0.023931 0.79087 2.37220 18.70283 0.010921 0.024993 0.006455 6.40184 7.61371 12.38736 -0.017107 -0.008786 0.006218 4.39610 7.32249 18.70283 0.010921 0.024993 0.006455 2.79661 2.66342 12.38736 -0.017107 -0.008786 0.006218 3.21567 8.79404 20.26116 -0.012130 0.006307 0.018040 3.86341 0.57971 11.63513 0.001223 0.002185 0.018069 6.82090 3.84375 20.26116 -0.012130 0.006307 0.018040 0.25817 5.53000 11.63513 0.001223 0.002185 0.018069 3.04593 9.16918 17.85523 0.011080 0.014983 0.009935 3.62147 1.03335 14.02806 -0.013567 0.003807 0.013503 6.65117 4.21889 17.85523 0.011080 0.014983 0.009935 0.01624 5.98365 14.02806 -0.013567 0.003807 0.013503 1.98675 7.20441 18.87796 0.014198 0.002463 0.017797 5.19147 2.35344 12.69936 -0.021761 -0.011941 -0.002584 5.59198 2.25411 18.87796 0.014198 0.002463 0.017797 1.58623 7.30374 12.69936 -0.021761 -0.011941 -0.002584 1.28287 0.78473 16.39696 0.012583 -0.010045 0.010979 5.37970 8.90507 14.32530 0.032981 -0.036560 -0.036080 4.88810 5.73502 16.39696 0.012583 -0.010045 0.010979 1.77446 3.95478 14.32530 0.032981 -0.036560 -0.036080 2.07400 4.98786 16.82676 -0.021212 0.017796 0.038110 4.85063 4.78156 13.71598 0.000213 -0.036845 -0.026248 5.67924 0.03757 16.82676 -0.021212 0.017796 0.038110 1.24539 9.73186 13.71598 0.000213 -0.036845 -0.026248 0.54626 7.82818 15.83368 0.005147 -0.000509 0.006964 6.61394 1.93136 14.73531 -0.019365 0.009986 0.006557 4.15150 2.87788 15.83368 0.005147 -0.000509 0.006964 3.00871 6.88165 14.73531 -0.019365 0.009986 0.006557 1.16316 0.60170 20.56948 -0.001022 0.034123 -0.000937 1.30355 7.93884 21.93511 0.004847 0.000950 -0.031352 4.76839 5.55199 20.56948 -0.001022 0.034123 -0.000937 4.90879 2.98855 21.93511 0.004847 0.000950 -0.031352 1.68042 5.41175 20.77502 -0.013608 -0.034569 -0.017958 1.99771 2.71401 22.07333 -0.009919 0.016244 0.009126 5.28566 0.46145 20.77502 -0.013608 -0.034569 -0.017958 5.60295 7.66431 22.07333 -0.009919 0.016244 0.009126 3.41851 5.04949 23.14459 0.032574 -0.018072 0.016107 3.22525 3.21267 19.43807 -0.004383 0.005056 -0.002002 7.02375 0.09920 23.14459 0.032574 -0.018072 0.016107 6.83048 8.16296 19.43807 -0.004383 0.005056 -0.002002 0.99289 1.40165 17.09517 0.013787 -0.007409 0.013808 5.70663 8.39097 13.48744 -0.016009 0.004997 0.015233 4.59812 6.35194 17.09517 0.013787 -0.007409 0.013808 2.10140 3.44068 13.48744 -0.016009 0.004997 0.015233 1.94603 0.20091 16.81790 -0.004694 -0.007937 0.001010 4.70487 9.59700 14.05139 -0.009924 0.019072 -0.009337 5.55127 5.15120 16.81790 -0.004694 -0.007937 0.001010 1.09963 4.64671 14.05139 -0.009924 0.019072 -0.009337 1.38237 4.42036 16.42969 0.002667 0.017191 0.000545 5.72720 5.25167 13.80661 0.021911 0.010988 0.010663 4.98760 9.37065 16.42969 0.002667 0.017191 0.000545 2.12196 0.30137 13.80661 0.021911 0.010988 0.010663 1.66155 5.87530 16.86048 0.004530 0.000530 -0.022446 4.98622 3.98953 13.12516 -0.011548 -0.005942 0.013937 5.26679 0.92501 16.86048 0.004530 0.000530 -0.022446 1.38098 8.93983 13.12516 -0.011548 -0.005942 0.013937 1.49902 7.79842 15.56714 -0.018155 -0.000430 0.004911 6.05858 2.04937 13.84987 -0.001014 0.000786 0.000158 5.10426 2.84813 15.56714 -0.018155 -0.000430 0.004911 2.45335 6.99966 13.84987 -0.001014 0.000786 0.000158 0.17758 7.12098 15.19000 0.004992 0.005051 -0.022268 0.22812 2.44319 14.58221 0.013573 0.014553 -0.012428 3.78282 2.17068 15.19000 0.004992 0.005051 -0.022268 3.83335 7.39349 14.58221 0.013573 0.014553 -0.012428 0.97407 1.20280 19.76955 -0.007723 -0.017661 0.012945 1.20585 6.97953 21.71134 0.000539 0.000346 -0.023485 4.57931 6.15310 19.76955 -0.007723 -0.017661 0.012945 4.81108 2.02924 21.71134 0.000539 0.000346 -0.023485 1.98151 0.07542 20.32947 0.000564 0.001065 0.010359 2.10368 8.20031 21.38722 -0.012528 0.009075 -0.002503 5.58674 5.02571 20.32947 0.000564 0.001065 0.010359 5.70891 3.25001 21.38722 -0.012528 0.009075 -0.002503 0.88148 4.84063 20.53311 0.029894 0.013313 0.006298 1.16541 3.03082 22.46342 0.015067 -0.002588 -0.019478 4.48672 -0.10967 20.53311 0.029894 0.013313 0.006298 4.77065 7.98112 22.46342 0.015067 -0.002588 -0.019478 1.83547 6.01346 19.97323 0.005038 -0.001896 0.012854 1.72878 1.90969 21.53542 0.000252 0.002338 -0.011307 5.44071 1.06316 19.97323 0.005038 -0.001896 0.012854 5.33402 6.85999 21.53542 0.000252 0.002338 -0.011307 2.70683 5.49808 23.63268 -0.020706 -0.002016 -0.010764 2.42192 3.10394 18.87797 -0.004864 -0.003901 -0.003041 6.31206 0.54778 23.63268 -0.020706 -0.002016 -0.010764 6.02716 8.05423 18.87797 -0.004864 -0.003901 -0.003041 0.25113 -0.51492 23.76337 -0.017336 0.031524 -0.033269 0.42424 7.86531 18.93869 -0.022585 -0.002274 0.022450 3.85637 4.43538 23.76337 -0.017336 0.031524 -0.033269 4.02947 2.91502 18.93869 -0.022585 -0.002274 0.022450 ----------------------------------------------------------------------------------- total drift: 0.033656 0.028884 0.073387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5847612184 eV energy without entropy= -504.5698007675 energy(sigma->0) = -504.57728099 d Force = 0.1452683E-02[ 0.437E-03, 0.247E-02] d Energy = 0.1512101E-02-0.594E-04 d Force =-0.1692793E+02[-0.169E+02,-0.169E+02] d Ewald =-0.1692792E+02-0.137E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001512 1 .order -0.001453 -0.002468 -0.000437 (g-gl).g = 0.468E-02 g.g = 0.507E-02 gl.gl = 0.640E-02 g(Force) = 0.507E-02 g(Stress)= 0.000E+00 ortho =-0.518E-04 gamma = 0.73167 trial = 0.49023 opt step = 0.57769 (harmonic = 0.59579) maximal distance =0.00367958 next E = -504.584801 (d E = -0.00155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3790777E-03 (-0.3525528E-02) number of electron 319.9999993 magnetization augmentation part 24.2838054 magnetization free energy = -0.499363184849E+03 energy without entropy= -0.499348214435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7246311E-04 (-0.7883824E-04) number of electron 319.9999993 magnetization augmentation part 24.2831686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 0.8506 free energy = -0.499363257312E+03 energy without entropy= -0.499348145736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6541555E-05 (-0.5881415E-05) number of electron 319.9999993 magnetization augmentation part 24.2831686 magnetization free energy = -0.499363263854E+03 energy without entropy= -0.499348755351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5293 2 -41.5293 3 -44.5474 4 -44.5474 5 -99.8239 6 -96.0141 7 -99.8239 8 -96.0132 9 -79.6041 10 -75.7137 11 -79.6041 12 -75.7155 13 -79.8194 14 -75.3143 15 -79.8194 16 -75.3119 17 -79.1622 18 -76.1493 19 -79.1622 20 -76.1491 21 -79.5048 22 -75.9507 23 -79.5048 24 -75.9491 25 -78.3421 26 -77.0474 27 -78.3421 28 -77.0475 29 -78.6222 30 -76.5475 31 -78.6222 32 -76.5474 33 -77.4969 34 -77.3490 35 -77.4970 36 -77.3490 37 -80.5258 38 -80.5947 39 -80.5258 40 -80.5947 41 -80.4481 42 -80.8202 43 -80.4481 44 -80.8202 45 -81.7170 46 -79.7942 47 -81.7170 48 -79.7942 49 -42.2645 50 -39.5281 51 -42.2645 52 -39.5284 53 -42.0786 54 -40.2120 55 -42.0786 56 -40.2119 57 -42.3441 58 -39.8070 59 -42.3441 60 -39.8070 61 -42.3570 62 -39.7409 63 -42.3571 64 -39.7406 65 -41.1753 66 -39.5939 67 -41.1754 68 -39.5936 69 -40.2240 70 -41.1165 71 -40.2240 72 -41.1164 73 -43.3213 74 -44.1227 75 -43.3213 76 -44.1227 77 -43.7736 78 -43.8006 79 -43.7736 80 -43.8006 81 -43.4726 82 -44.9216 83 -43.4726 84 -44.9216 85 -43.3801 86 -43.8049 87 -43.3801 88 -43.8049 89 -45.5877 90 -43.1942 91 -45.5877 92 -43.1942 93 -45.4296 94 -43.0343 95 -45.4296 96 -43.0343 E-fermi : -1.8364 XC(G=0): -4.3191 alpha+bet : -3.1374 Fermi energy: -1.8364405714 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2627 2.00000 2 -28.2459 2.00000 3 -26.3839 2.00000 4 -26.3768 2.00000 5 -25.5952 2.00000 6 -25.5535 2.00000 7 -25.3602 2.00000 8 -25.3330 2.00000 9 -25.1787 2.00000 10 -25.0095 2.00000 11 -24.9029 2.00000 12 -24.8903 2.00000 13 -24.4539 2.00000 14 -24.4474 2.00000 15 -24.4299 2.00000 16 -24.4098 2.00000 17 -24.1176 2.00000 18 -24.1029 2.00000 19 -24.0797 2.00000 20 -24.0623 2.00000 21 -23.9199 2.00000 22 -23.8027 2.00000 23 -23.3699 2.00000 24 -23.3560 2.00000 25 -23.0977 2.00000 26 -23.0822 2.00000 27 -22.1803 2.00000 28 -22.1755 2.00000 29 -21.8151 2.00000 30 -21.8142 2.00000 31 -21.5802 2.00000 32 -21.4945 2.00000 33 -21.2338 2.00000 34 -21.1419 2.00000 35 -20.3449 2.00000 36 -20.3017 2.00000 37 -20.2745 2.00000 38 -20.2423 2.00000 39 -20.1142 2.00000 40 -20.0323 2.00000 41 -14.6016 2.00000 42 -14.2875 2.00000 43 -14.2706 2.00000 44 -14.1701 2.00000 45 -13.6068 2.00000 46 -13.4402 2.00000 47 -13.2803 2.00000 48 -13.2128 2.00000 49 -13.1105 2.00000 50 -12.8099 2.00000 51 -12.7657 2.00000 52 -12.6330 2.00000 53 -12.5322 2.00000 54 -12.4734 2.00000 55 -11.8556 2.00000 56 -11.6911 2.00000 57 -11.5242 2.00000 58 -11.4293 2.00000 59 -11.3546 2.00000 60 -11.3190 2.00000 61 -11.2702 2.00000 62 -11.1637 2.00000 63 -11.0879 2.00000 64 -10.9619 2.00000 65 -10.8213 2.00000 66 -10.7585 2.00000 67 -10.6088 2.00000 68 -10.5626 2.00000 69 -10.4308 2.00000 70 -10.3071 2.00000 71 -10.1716 2.00000 72 -10.0608 2.00000 73 -10.0067 2.00000 74 -9.9539 2.00000 75 -9.9248 2.00000 76 -9.8923 2.00000 77 -9.8600 2.00000 78 -9.7550 2.00000 79 -9.6347 2.00000 80 -9.5644 2.00000 81 -9.5489 2.00000 82 -9.4894 2.00000 83 -9.4102 2.00000 84 -9.3911 2.00000 85 -9.1460 2.00000 86 -8.6647 2.00000 87 -8.6436 2.00000 88 -8.4768 2.00000 89 -8.4709 2.00000 90 -8.3668 2.00000 91 -8.3149 2.00000 92 -8.2743 2.00000 93 -8.2153 2.00000 94 -8.1693 2.00000 95 -8.1381 2.00000 96 -8.1144 2.00000 97 -7.9888 2.00000 98 -7.9647 2.00000 99 -7.8740 2.00000 100 -7.7875 2.00000 101 -7.7810 2.00000 102 -7.7471 2.00000 103 -7.7092 2.00000 104 -7.6889 2.00000 105 -7.6220 2.00000 106 -7.6166 2.00000 107 -7.6090 2.00000 108 -7.5502 2.00000 109 -7.5313 2.00000 110 -7.4829 2.00000 111 -7.4683 2.00000 112 -7.4507 2.00000 113 -7.4340 2.00000 114 -7.2177 2.00000 115 -7.0981 2.00000 116 -6.9422 2.00000 117 -6.7767 2.00000 118 -6.7519 2.00000 119 -6.7072 2.00000 120 -6.6857 2.00000 121 -6.6273 2.00000 122 -6.5894 2.00000 123 -6.5179 2.00000 124 -6.4235 2.00000 125 -6.2600 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0.911E+02 -.327E-12 0.618E-12 -.188E-11 -.168E+02 -.493E+02 -.934E+02 -.301E-01 0.372E-01 0.231E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13246 -0.09916 15.12680 -0.008128 -0.013002 -0.018371 3.47277 4.85113 15.12680 -0.008128 -0.013002 -0.018371 6.89142 9.10568 21.19023 0.025678 -0.003725 0.005572 3.28618 4.15539 21.19023 0.025678 -0.003725 0.005572 3.14964 8.13468 18.85734 -0.019071 -0.048085 0.033691 3.85219 1.65028 12.60105 0.044187 -0.013169 -0.037668 6.75487 3.18438 18.85734 -0.019071 -0.048085 0.033691 0.24695 6.60057 12.60105 0.044187 -0.013169 -0.037668 0.79111 2.37243 18.70302 0.012937 0.024983 0.006319 6.40164 7.61326 12.38733 -0.017749 -0.008741 0.008355 4.39635 7.32272 18.70302 0.012937 0.024983 0.006319 2.79640 2.66296 12.38733 -0.017749 -0.008741 0.008355 3.21574 8.79403 20.26132 -0.010565 0.009707 0.020501 3.86332 0.57938 11.63549 0.001849 0.008607 0.025439 6.82098 3.84373 20.26132 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-0.006241 -0.004062 -0.003498 6.31241 0.54812 23.63253 -0.020476 -0.002351 -0.011524 6.02720 8.05414 18.87804 -0.006241 -0.004062 -0.003498 0.25062 -0.51572 23.76344 -0.025139 0.042850 -0.045105 0.42435 7.86546 18.93869 -0.024205 -0.001961 0.023725 3.85586 4.43457 23.76344 -0.025139 0.042850 -0.045105 4.02959 2.91517 18.93869 -0.024205 -0.001961 0.023725 ----------------------------------------------------------------------------------- total drift: 0.051291 0.035975 0.061641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5848205722 eV energy without entropy= -504.5703120694 energy(sigma->0) = -504.57756632 d Force = 0.4870468E-04[ 0.194E-04, 0.780E-04] d Energy = 0.5935381E-04-0.106E-04 d Force =-0.3017094E+01[-0.302E+01,-0.302E+01] d Ewald =-0.3017094E+01 0.101E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2842214E-02 (-0.1208990E+00) number of electron 319.9999996 magnetization augmentation part 24.2913232 magnetization free energy = -0.499360415098E+03 energy without entropy= -0.499346697508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3229795E-02 (-0.2621398E-02) number of electron 319.9999996 magnetization augmentation part 24.2697407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4795 0.4795 free energy = -0.499363644893E+03 energy without entropy= -0.499344724399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1435706E-03 (-0.2027233E-03) number of electron 319.9999996 magnetization augmentation part 24.3016297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 1.0541 0.2188 free energy = -0.499363501322E+03 energy without entropy= -0.499353743427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1022636E-02 (-0.5450312E-04) number of electron 319.9999996 magnetization augmentation part 24.2869849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0866 2.1080 0.9408 0.2110 free energy = -0.499362478686E+03 energy without entropy= -0.499347505238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2447295E-03 (-0.2509859E-03) number of electron 319.9999996 magnetization augmentation part 24.2865307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 2.2774 0.9400 0.2180 0.2325 free energy = -0.499362723416E+03 energy without entropy= -0.499347663103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2407739E-03 (-0.1452706E-03) number of electron 319.9999996 magnetization augmentation part 24.2871998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 2.2795 1.0086 1.0086 0.2191 0.2191 free energy = -0.499362482642E+03 energy without entropy= -0.499347435130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8059960E-05 (-0.5352710E-05) number of electron 319.9999996 magnetization augmentation part 24.2871998 magnetization free energy = -0.499362474582E+03 energy without entropy= -0.499347797063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5292 2 -41.5292 3 -44.5462 4 -44.5462 5 -99.8170 6 -96.0090 7 -99.8170 8 -96.0088 9 -79.6011 10 -75.7014 11 -79.6011 12 -75.7006 13 -79.8130 14 -75.3113 15 -79.8130 16 -75.3125 17 -79.1500 18 -76.1465 19 -79.1500 20 -76.1464 21 -79.5040 22 -75.9534 23 -79.5040 24 -75.9540 25 -78.3365 26 -77.0483 27 -78.3365 28 -77.0483 29 -78.6150 30 -76.5491 31 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-5.22385 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78861.72147 79037.50972-85544.67072 -314.62237 570.63366 92.57713 Hartree 83681.54437 83931.57730-77972.86347 -126.76497 270.83098 81.83372 E(xc) -1470.05619 -1470.38905 -1472.80730 -1.04593 1.60760 0.12808 Local ************************159179.20572 393.88766 -767.44732 -179.79689 n-local -844.25185 -838.14870 -852.47698 -1.97164 1.95546 0.67084 augment 206.67805 211.00332 218.34746 3.03918 -4.89042 0.46102 Kinetic 6061.92797 6110.68995 6235.55790 47.50219 -71.97670 4.36749 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67747 -6.73895 -5.82677 0.02391 0.15738 -0.07099 ------------------------------------------------------------------------------------- Total 2.60433 -2.76723 -2.79551 0.04804 0.87063 0.17041 in kB 2.24807 -2.38868 -2.41309 0.04147 0.75153 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0.230E+01 0.383E+01 -.558E-04 0.280E-03 0.202E-02 -.392E+02 0.482E+02 -.238E+03 0.431E+02 -.535E+02 0.243E+03 -.391E+01 0.536E+01 -.511E+01 -.260E-03 0.234E-03 -.541E-04 -.320E+02 0.184E+02 -.116E+02 0.383E+02 -.207E+02 0.777E+01 -.627E+01 0.230E+01 0.383E+01 -.555E-04 0.252E-03 0.195E-02 ----------------------------------------------------------------------------------------------- 0.167E+02 0.492E+02 0.940E+02 0.249E-12 0.284E-13 -.301E-11 -.166E+02 -.492E+02 -.944E+02 -.966E-03 -.161E-02 0.458E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13319 -0.09962 15.12572 -0.008302 -0.003755 -0.001444 3.47204 4.85067 15.12572 -0.008302 -0.003755 -0.001444 6.89281 9.10645 21.18983 0.026646 -0.002288 0.005885 3.28757 4.15615 21.18983 0.026646 -0.002288 0.005885 3.15033 8.13461 18.85867 0.003400 0.008093 0.018767 3.85216 1.64892 12.60171 -0.021135 0.031668 -0.004800 6.75556 3.18431 18.85867 0.003400 0.008093 0.018767 0.24692 6.59922 12.60171 -0.021135 0.031668 -0.004800 0.79273 2.37422 18.70415 0.020925 0.013216 0.004481 6.40014 7.61065 12.38737 -0.010506 -0.008940 -0.000923 4.39796 7.32451 18.70415 0.020925 0.013216 0.004481 2.79490 2.66035 12.38737 -0.010506 -0.008940 -0.000923 3.21590 8.79418 20.26262 -0.004726 0.012927 0.029193 3.86288 0.57783 11.63802 0.011888 -0.044365 -0.018587 6.82113 3.84389 20.26262 -0.004726 0.012927 0.029193 0.25764 5.52813 11.63802 0.011888 -0.044365 -0.018587 3.04596 9.16978 17.85729 0.011198 0.014058 0.007391 3.62025 1.03366 14.02922 -0.002997 -0.008742 0.033732 6.65119 4.21949 17.85729 0.011198 0.014058 0.007391 0.01501 5.98395 14.02922 -0.002997 -0.008742 0.033732 1.98917 7.20499 18.87970 -0.023105 -0.032570 0.020401 5.18909 2.35355 12.70013 0.021653 -0.005630 0.004756 5.59440 2.25470 18.87970 -0.023105 -0.032570 0.020401 1.58385 7.30385 12.70013 0.021653 -0.005630 0.004756 1.28121 0.78378 16.39933 0.010278 -0.014860 -0.002272 5.38044 8.90390 14.32318 0.020435 -0.003310 0.007327 4.88644 5.73408 16.39933 0.010278 -0.014860 -0.002272 1.77521 3.95360 14.32318 0.020435 -0.003310 0.007327 2.07070 4.99062 16.82610 -0.030371 0.020717 0.018368 4.85159 4.77990 13.71861 -0.008875 -0.027160 -0.022889 5.67593 0.04033 16.82610 -0.030371 0.020717 0.018368 1.24635 9.73019 13.71861 -0.008875 -0.027160 -0.022889 0.54566 7.82797 15.83487 -0.020899 -0.014726 -0.002781 6.61440 1.93181 14.73554 -0.036083 0.013306 -0.031010 4.15090 2.87768 15.83487 -0.020899 -0.014726 -0.002781 3.00917 6.88210 14.73554 -0.036083 0.013306 -0.031010 1.16246 0.60185 20.56868 0.016113 0.026112 0.015403 1.30594 7.93963 21.93453 -0.028153 0.000705 -0.020525 4.76770 5.55215 20.56868 0.016113 0.026112 0.015403 4.91118 2.98934 21.93453 -0.028153 0.000705 -0.020525 1.68044 5.41188 20.77552 0.020767 -0.029293 0.009568 2.00084 2.71489 22.07349 -0.009915 -0.000957 -0.011503 5.28568 0.46158 20.77552 0.020767 -0.029293 0.009568 5.60607 7.66519 22.07349 -0.009915 -0.000957 -0.011503 3.41924 5.04785 23.14427 -0.000233 0.016873 0.018506 3.22554 3.21407 19.43783 -0.000215 0.005501 0.000574 7.02447 0.09755 23.14427 -0.000233 0.016873 0.018506 6.83077 8.16437 19.43783 -0.000215 0.005501 0.000574 0.99110 1.40000 17.09786 0.011584 -0.002851 0.017379 5.70791 8.38999 13.48670 -0.013079 -0.011022 -0.018352 4.59633 6.35030 17.09786 0.011584 -0.002851 0.017379 2.10268 3.43969 13.48670 -0.013079 -0.011022 -0.018352 1.94468 0.19999 16.81946 -0.000366 -0.011678 0.005546 4.70536 9.59617 14.05060 -0.006348 0.010096 -0.012902 5.54992 5.15028 16.81946 -0.000366 -0.011678 0.005546 1.10013 4.64588 14.05060 -0.006348 0.010096 -0.012902 1.38158 4.42031 16.42849 0.004401 0.013771 0.005751 5.72749 5.25103 13.80832 0.030296 0.015838 0.011632 4.98681 9.37061 16.42849 0.004401 0.013771 0.005751 2.12225 0.30074 13.80832 0.030296 0.015838 0.011632 1.65601 5.87775 16.85093 0.013046 -0.007267 -0.016853 4.98653 3.98851 13.12750 -0.009528 -0.017079 0.003065 5.26124 0.92745 16.85093 0.013046 -0.007267 -0.016853 1.38129 8.93881 13.12750 -0.009528 -0.017079 0.003065 1.49752 7.79909 15.56690 0.003517 0.002784 0.002251 6.05789 2.04968 13.84938 0.012027 -0.002232 0.025877 5.10276 2.84880 15.56690 0.003517 0.002784 0.002251 2.45266 6.99998 13.84938 0.012027 -0.002232 0.025877 0.17649 7.12097 15.19007 0.009694 0.013471 -0.011234 0.22876 2.44287 14.58037 0.011846 0.012953 -0.007410 3.78172 2.17068 15.19007 0.009694 0.013471 -0.011234 3.83400 7.39316 14.58037 0.011846 0.012953 -0.007410 0.97422 1.20304 19.76950 -0.011948 -0.005233 -0.004129 1.20677 6.98142 21.70811 -0.000417 -0.014085 -0.019629 4.57946 6.15333 19.76950 -0.011948 -0.005233 -0.004129 4.81200 2.03112 21.70811 -0.000417 -0.014085 -0.019629 1.98199 0.07660 20.32967 -0.005883 0.001050 0.010692 2.10456 8.20134 21.38573 0.014450 0.019068 -0.014830 5.58722 5.02689 20.32967 -0.005883 0.001050 0.010692 5.70979 3.25104 21.38573 0.014450 0.019068 -0.014830 0.88259 4.84014 20.53579 0.000316 -0.000556 -0.010550 1.16758 3.03322 22.45950 0.000576 0.006537 -0.009667 4.48782 -0.11015 20.53579 0.000316 -0.000556 -0.010550 4.77282 7.98352 22.45950 0.000576 0.006537 -0.009667 1.83647 6.01144 19.97326 0.001221 0.010448 -0.003755 1.73103 1.91151 21.53420 0.007106 0.008169 -0.004296 5.44171 1.06115 19.97326 0.001221 0.010448 -0.003755 5.33627 6.86181 21.53420 0.007106 0.008169 -0.004296 2.70854 5.50018 23.63145 0.001094 -0.016350 -0.025184 2.42208 3.10324 18.87832 -0.010060 -0.003185 -0.003611 6.31377 0.54988 23.63145 0.001094 -0.016350 -0.025184 6.02732 8.05353 18.87832 -0.010060 -0.003185 -0.003611 0.24734 -0.51904 23.76278 -0.004909 0.015531 -0.013249 0.42440 7.86620 18.93924 -0.016425 -0.004757 0.015838 3.85257 4.43125 23.76278 -0.004909 0.015531 -0.013249 4.02964 2.91590 18.93924 -0.016425 -0.004757 0.015838 ----------------------------------------------------------------------------------- total drift: 0.060135 0.009357 0.041251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5863265818 eV energy without entropy= -504.5716490634 energy(sigma->0) = -504.57898782 d Force = 0.1613274E-02[ 0.795E-03, 0.243E-02] d Energy = 0.1506010E-02 0.107E-03 d Force =-0.1600472E+02[-0.160E+02,-0.160E+02] d Ewald =-0.1600472E+02 0.302E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001506 1 .order -0.001613 -0.002431 -0.000795 (g-gl).g = 0.500E-02 g.g = 0.491E-02 gl.gl = 0.507E-02 g(Force) = 0.491E-02 g(Stress)= 0.000E+00 ortho = 0.222E-03 gamma = 0.98558 trial = 0.47398 opt step = 0.70439 (harmonic = 0.70439) maximal distance =0.00382048 next E = -504.586627 (d E = -0.00181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1431963E-02 (-0.2858266E-01) number of electron 319.9999998 magnetization augmentation part 24.2922059 magnetization free energy = -0.499361050679E+03 energy without entropy= -0.499347102060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9357404E-03 (-0.6409091E-03) number of electron 319.9999998 magnetization augmentation part 24.2784953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3958 0.3958 free energy = -0.499361986419E+03 energy without entropy= -0.499344477155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2461227E-03 (-0.4591093E-04) number of electron 319.9999998 magnetization augmentation part 24.2959306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6107 1.0135 0.2079 free energy = -0.499361740297E+03 energy without entropy= -0.499349198256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1883243E-03 (-0.1185292E-04) number of electron 319.9999998 magnetization augmentation part 24.2891832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 2.2207 0.9496 0.2008 free energy = -0.499361551972E+03 energy without entropy= -0.499346719555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2438355E-06 (-0.1091405E-04) number of electron 319.9999998 magnetization augmentation part 24.2898468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.2132 0.2007 0.9932 0.9932 free energy = -0.499361551729E+03 energy without entropy= -0.499346812510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1329125E-05 (-0.1464598E-05) number of electron 319.9999998 magnetization augmentation part 24.2898468 magnetization free energy = -0.499361550399E+03 energy without entropy= -0.499346910193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5285 2 -41.5285 3 -44.5455 4 -44.5455 5 -99.8133 6 -96.0077 7 -99.8133 8 -96.0078 9 -79.5988 10 -75.6950 11 -79.5988 12 -75.6948 13 -79.8092 14 -75.3118 15 -79.8092 16 -75.3121 17 -79.1433 18 -76.1454 19 -79.1433 20 -76.1454 21 -79.5032 22 -75.9566 23 -79.5032 24 -75.9568 25 -78.3329 26 -77.0487 27 -78.3329 28 -77.0487 29 -78.6106 30 -76.5501 31 -78.6106 32 -76.5501 33 -77.4958 34 -77.3440 35 -77.4958 36 -77.3440 37 -80.5295 38 -80.5906 39 -80.5295 40 -80.5906 41 -80.4535 42 -80.8282 43 -80.4535 44 -80.8282 45 -81.7209 46 -79.7955 47 -81.7209 48 -79.7955 49 -42.2572 50 -39.5375 51 -42.2572 52 -39.5375 53 -42.0723 54 -40.2107 55 -42.0723 56 -40.2108 57 -42.3334 58 -39.8050 59 -42.3334 60 -39.8050 61 -42.3397 62 -39.7539 63 -42.3397 64 -39.7539 65 -41.1843 66 -39.5834 67 -41.1843 68 -39.5834 69 -40.2128 70 -41.1065 71 -40.2128 72 -41.1065 73 -43.3335 74 -44.1249 75 -43.3335 76 -44.1249 77 -43.7718 78 -43.8018 79 -43.7718 80 -43.8018 81 -43.4918 82 -44.9379 83 -43.4918 84 -44.9379 85 -43.3929 86 -43.8105 87 -43.3929 88 -43.8105 89 -45.5819 90 -43.1910 91 -45.5819 92 -43.1910 93 -45.4518 94 -43.0437 95 -45.4518 96 -43.0437 E-fermi : -1.8342 XC(G=0): -4.3120 alpha+bet : -3.1374 Fermi energy: -1.8341720601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2620 2.00000 2 -28.2452 2.00000 3 -26.3903 2.00000 4 -26.3832 2.00000 5 -25.6040 2.00000 6 -25.5632 2.00000 7 -25.3651 2.00000 8 -25.3394 2.00000 9 -25.1883 2.00000 10 -25.0177 2.00000 11 -24.9130 2.00000 12 -24.8996 2.00000 13 -24.4545 2.00000 14 -24.4485 2.00000 15 -24.4382 2.00000 16 -24.4183 2.00000 17 -24.1051 2.00000 18 -24.1005 2.00000 19 -24.0796 2.00000 20 -24.0689 2.00000 21 -23.9128 2.00000 22 -23.7996 2.00000 23 -23.3580 2.00000 24 -23.3442 2.00000 25 -23.0895 2.00000 26 -23.0739 2.00000 27 -22.1781 2.00000 28 -22.1736 2.00000 29 -21.8076 2.00000 30 -21.8061 2.00000 31 -21.5830 2.00000 32 -21.4986 2.00000 33 -21.2407 2.00000 34 -21.1476 2.00000 35 -20.3442 2.00000 36 -20.3100 2.00000 37 -20.2809 2.00000 38 -20.2426 2.00000 39 -20.1175 2.00000 40 -20.0330 2.00000 41 -14.5968 2.00000 42 -14.2961 2.00000 43 -14.2795 2.00000 44 -14.1616 2.00000 45 -13.6108 2.00000 46 -13.4470 2.00000 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-3.9020 2.00000 149 -3.7766 2.00000 150 -3.7739 2.00000 151 -3.6814 2.00000 152 -3.6753 2.00000 153 -3.4710 2.00000 154 -3.4000 2.00000 155 -2.4718 2.00000 156 -2.3935 2.00000 157 -2.2046 2.00000 158 -2.1150 2.00000 159 -1.9130 1.97416 160 -1.8808 1.81312 161 -1.8249 0.79379 162 -0.6020 0.00000 163 -0.1081 0.00000 164 -0.0296 0.00000 165 0.6434 0.00000 166 1.0121 0.00000 167 1.4378 0.00000 168 1.5412 0.00000 169 1.7279 0.00000 170 1.8324 0.00000 171 2.0515 0.00000 172 2.1711 0.00000 173 2.4088 0.00000 174 2.4883 0.00000 175 2.6690 0.00000 176 2.6852 0.00000 177 2.8048 0.00000 178 2.9014 0.00000 179 3.0030 0.00000 180 3.0870 0.00000 181 3.0913 0.00000 182 3.2034 0.00000 183 3.2169 0.00000 184 3.3662 0.00000 185 3.3929 0.00000 186 3.5185 0.00000 187 3.5194 0.00000 188 3.6091 0.00000 189 3.6474 0.00000 190 3.8072 0.00000 191 3.8235 0.00000 192 4.0313 0.00000 193 4.0507 0.00000 194 4.1619 0.00000 195 4.2235 0.00000 196 4.2483 0.00000 197 4.3093 0.00000 198 4.3981 0.00000 199 4.5047 0.00000 200 4.5482 0.00000 201 4.6447 0.00000 202 4.7292 0.00000 203 4.9186 0.00000 204 4.9199 0.00000 205 4.9772 0.00000 206 5.0315 0.00000 207 5.1083 0.00000 208 5.2291 0.00000 209 5.3470 0.00000 210 5.3518 0.00000 211 5.3893 0.00000 212 5.4126 0.00000 213 5.4919 0.00000 214 5.6017 0.00000 215 5.6044 0.00000 216 5.6468 0.00000 217 5.7141 0.00000 218 5.7266 0.00000 219 5.8034 0.00000 220 5.8569 0.00000 221 5.8610 0.00000 222 5.9541 0.00000 223 5.9681 0.00000 224 6.0107 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2472 2.00000 3 -26.3883 2.00000 4 -26.3848 2.00000 5 -25.5941 2.00000 6 -25.5737 2.00000 7 -25.3614 2.00000 8 -25.3486 2.00000 9 -25.1474 2.00000 10 -25.0583 2.00000 11 -24.9239 2.00000 12 -24.9164 2.00000 13 -24.5067 2.00000 14 -24.4984 2.00000 15 -24.4325 2.00000 16 -24.4226 2.00000 17 -24.1436 2.00000 18 -24.1380 2.00000 19 -23.9920 2.00000 20 -23.9670 2.00000 21 -23.8707 2.00000 22 -23.8003 2.00000 23 -23.3581 2.00000 24 -23.3512 2.00000 25 -23.0840 2.00000 26 -23.0760 2.00000 27 -22.1747 2.00000 28 -22.1721 2.00000 29 -21.8340 2.00000 30 -21.8328 2.00000 31 -21.5404 2.00000 32 -21.4970 2.00000 33 -21.2123 2.00000 34 -21.1690 2.00000 35 -20.3255 2.00000 36 -20.3074 2.00000 37 -20.2907 2.00000 38 -20.2726 2.00000 39 -20.0890 2.00000 40 -20.0472 2.00000 41 -14.5768 2.00000 42 -14.3931 2.00000 43 -14.2904 2.00000 44 -14.2833 2.00000 45 -13.6024 2.00000 46 -13.5074 2.00000 47 -13.2805 2.00000 48 -13.2315 2.00000 49 -12.9594 2.00000 50 -12.9567 2.00000 51 -12.8471 2.00000 52 -12.7348 2.00000 53 -12.4984 2.00000 54 -12.3347 2.00000 55 -11.8038 2.00000 56 -11.7599 2.00000 57 -11.4607 2.00000 58 -11.4342 2.00000 59 -11.2329 2.00000 60 -11.2031 2.00000 61 -11.1345 2.00000 62 -11.1020 2.00000 63 -11.0009 2.00000 64 -10.9135 2.00000 65 -10.8081 2.00000 66 -10.7091 2.00000 67 -10.6612 2.00000 68 -10.5778 2.00000 69 -10.4619 2.00000 70 -10.3845 2.00000 71 -10.1189 2.00000 72 -10.0256 2.00000 73 -9.9749 2.00000 74 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----------------------------------------------------------------------------------- total drift: 0.057363 -0.006645 0.053147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5865137497 eV energy without entropy= -504.5718735434 energy(sigma->0) = -504.57919365 d Force = 0.1930725E-03[-0.461E-06, 0.387E-03] d Energy = 0.1871679E-03 0.590E-05 d Force =-0.7768721E+01[-0.776E+01,-0.777E+01] d Ewald =-0.7768721E+01 0.700E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2773145E-02 (-0.1074037E+00) number of electron 320.0000001 magnetization augmentation part 24.2903859 magnetization free energy = -0.499358778584E+03 energy without entropy= -0.499344662644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2190755E-02 (-0.2330838E-02) number of electron 320.0000001 magnetization augmentation part 24.2850372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 free energy = -0.499360969338E+03 energy without entropy= -0.499345141900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6909751E-03 (-0.1648564E-03) number of electron 320.0000001 magnetization augmentation part 24.3034787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6392 1.0151 0.2633 free energy = -0.499361660313E+03 energy without entropy= -0.499352069574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9018052E-03 (-0.5106707E-04) number of electron 320.0000001 magnetization augmentation part 24.2881179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 1.6636 0.9539 0.2335 free energy = -0.499360758508E+03 energy without entropy= -0.499345896684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2068067E-03 (-0.2426679E-03) number of electron 320.0000001 magnetization augmentation part 24.2900868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8752 2.0518 0.9677 0.2408 0.2408 free energy = -0.499360965315E+03 energy without entropy= -0.499346849981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2217036E-03 (-0.1202727E-03) number of electron 320.0000001 magnetization augmentation part 24.2897251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 2.2195 1.0395 1.0395 0.2381 0.2381 free energy = -0.499360743611E+03 energy without entropy= -0.499346398640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1046799E-05 (-0.4192964E-05) number of electron 320.0000001 magnetization augmentation part 24.2897251 magnetization free energy = -0.499360744658E+03 energy without entropy= -0.499346275524E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5303 2 -41.5303 3 -44.5414 4 -44.5414 5 -99.8144 6 -96.0075 7 -99.8144 8 -96.0079 9 -79.6017 10 -75.7014 11 -79.6017 12 -75.7021 13 -79.8123 14 -75.3034 15 -79.8123 16 -75.3023 17 -79.1452 18 -76.1444 19 -79.1452 20 -76.1446 21 -79.4990 22 -75.9552 23 -79.4990 24 -75.9548 25 -78.3308 26 -77.0496 27 -78.3308 28 -77.0496 29 -78.6056 30 -76.5483 31 -78.6057 32 -76.5481 33 -77.4965 34 -77.3455 35 -77.4965 36 -77.3456 37 -80.5312 38 -80.5852 39 -80.5312 40 -80.5852 41 -80.4517 42 -80.8308 43 -80.4517 44 -80.8308 45 -81.7222 46 -79.7948 47 -81.7222 48 -79.7948 49 -42.2513 50 -39.5387 51 -42.2513 52 -39.5386 53 -42.0720 54 -40.2071 55 -42.0720 56 -40.2070 57 -42.3342 58 -39.7915 59 -42.3342 60 -39.7915 61 -42.3410 62 -39.7584 63 -42.3409 64 -39.7584 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3.10235 18.87864 -0.005260 -0.000141 0.003328 6.31590 0.55188 23.62937 -0.012659 -0.008536 -0.013758 6.02726 8.05264 18.87864 -0.005260 -0.000141 0.003328 0.24286 -0.52359 23.76189 0.010038 -0.004813 0.013517 0.42424 7.86711 18.94022 0.003004 -0.012523 0.000270 3.84810 4.42670 23.76189 0.010038 -0.004813 0.013517 4.02948 2.91681 18.94022 0.003004 -0.012523 0.000270 ----------------------------------------------------------------------------------- total drift: 0.050957 -0.018275 0.065670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5880744061 eV energy without entropy= -504.5736052723 energy(sigma->0) = -504.58083984 d Force = 0.1547450E-02[ 0.974E-03, 0.212E-02] d Energy = 0.1560656E-02-0.132E-04 d Force =-0.8909880E+01[-0.890E+01,-0.892E+01] d Ewald =-0.8909885E+01 0.516E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001561 1 .order -0.001547 -0.002121 -0.000974 (g-gl).g = 0.557E-02 g.g = 0.565E-02 gl.gl = 0.491E-02 g(Force) = 0.565E-02 g(Stress)= 0.000E+00 ortho =-0.200E-05 gamma = 1.13425 trial = 0.37552 opt step = 0.69447 (harmonic = 0.69447) maximal distance =0.00475597 next E = -504.588475 (d E = -0.00196) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3009334E-02 (-0.7741982E-01) number of electron 320.0000003 magnetization augmentation part 24.2899353 magnetization free energy = -0.499357734277E+03 energy without entropy= -0.499343760514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1578075E-02 (-0.1673673E-02) number of electron 320.0000003 magnetization augmentation part 24.2856458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 0.9282 free energy = -0.499359312352E+03 energy without entropy= -0.499343926149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4653370E-03 (-0.6980128E-04) number of electron 320.0000003 magnetization augmentation part 24.3010451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 1.0216 0.2623 free energy = -0.499359777689E+03 energy without entropy= -0.499349606176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6075310E-03 (-0.3437985E-04) number of electron 320.0000003 magnetization augmentation part 24.2879016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 1.9692 0.9740 0.2257 free energy = -0.499359170158E+03 energy without entropy= -0.499344523836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1275533E-04 (-0.3820145E-04) number of electron 320.0000003 magnetization augmentation part 24.2895700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 2.0766 0.9661 0.2246 0.4081 free energy = -0.499359182913E+03 energy without entropy= -0.499345048681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1144921E-04 (-0.5249836E-04) number of electron 320.0000003 magnetization augmentation part 24.2892732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 2.2564 1.0593 1.0593 0.2227 0.2398 free energy = -0.499359171464E+03 energy without entropy= -0.499344958895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7947448E-05 (-0.6776893E-05) number of electron 320.0000003 magnetization augmentation part 24.2892732 magnetization free energy = -0.499359163517E+03 energy without entropy= -0.499344932552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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18.94082 0.016022 -0.018138 -0.009056 3.84566 4.42421 23.76140 0.014078 -0.010776 0.023540 4.02933 2.91728 18.94082 0.016022 -0.018138 -0.009056 ----------------------------------------------------------------------------------- total drift: 0.057811 -0.000723 0.041532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5884957756 eV energy without entropy= -504.5742648107 energy(sigma->0) = -504.58138029 d Force = 0.4129046E-03[-0.149E-05, 0.827E-03] d Energy = 0.4213695E-03-0.846E-05 d Force =-0.7547768E+01[-0.754E+01,-0.756E+01] d Ewald =-0.7547771E+01 0.348E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2365864E-02 (-0.9509467E-01) number of electron 320.0000004 magnetization augmentation part 24.2889109 magnetization free energy = -0.499356805600E+03 energy without entropy= -0.499343654675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2225522E-02 (-0.2103466E-02) number of electron 320.0000004 magnetization augmentation part 24.2772925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 0.6976 free energy = -0.499359031122E+03 energy without entropy= -0.499342262700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7085001E-03 (-0.1386932E-03) number of electron 320.0000004 magnetization augmentation part 24.3029551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 1.0286 0.2238 free energy = -0.499359739622E+03 energy without entropy= -0.499351498684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1188117E-02 (-0.5152228E-04) number of electron 320.0000004 magnetization augmentation part 24.2886718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 1.9457 0.9644 0.2358 free energy = -0.499358551505E+03 energy without entropy= -0.499345188492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4467838E-06 (-0.3005305E-04) number of electron 320.0000004 magnetization augmentation part 24.2854391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 2.2624 0.9166 0.9166 0.2375 free energy = -0.499358551058E+03 energy without entropy= -0.499344134000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8052346E-05 (-0.3888332E-05) number of electron 320.0000004 magnetization augmentation part 24.2854391 magnetization free energy = -0.499358543006E+03 energy without entropy= -0.499344701250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5303 2 -41.5303 3 -44.5316 4 -44.5316 5 -99.8178 6 -96.0065 7 -99.8178 8 -96.0065 9 -79.6054 10 -75.7024 11 -79.6054 12 -75.7024 13 -79.8181 14 -75.3035 15 -79.8181 16 -75.3035 17 -79.1489 18 -76.1365 19 -79.1489 20 -76.1365 21 -79.4973 22 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0.29985 13.81335 -0.008756 -0.018002 0.003711 1.64290 5.88403 16.82601 -0.002868 0.034404 -0.002148 4.98685 3.98399 13.13291 0.005624 -0.027568 -0.011630 5.24813 0.93373 16.82601 -0.002868 0.034404 -0.002148 1.38162 8.93428 13.13291 0.005624 -0.027568 -0.011630 1.49420 7.80109 15.56652 -0.011428 0.010838 0.010357 6.05708 2.05031 13.85014 -0.006705 0.004640 -0.008459 5.09943 2.85080 15.56652 -0.011428 0.010838 0.010357 2.45185 7.00060 13.85014 -0.006705 0.004640 -0.008459 0.17440 7.12186 15.18953 -0.004901 -0.013219 -0.018819 0.23036 2.44250 14.57549 -0.020205 -0.002011 0.001786 3.77964 2.17156 15.18953 -0.004901 -0.013219 -0.018819 3.83559 7.39280 14.57549 -0.020205 -0.002011 0.001786 0.97367 1.20362 19.76858 -0.004674 0.004310 -0.006093 1.20902 6.98486 21.69877 0.000724 -0.012811 -0.003355 4.57890 6.15392 19.76858 -0.004674 0.004310 -0.006093 4.81426 2.03457 21.69877 0.000724 -0.012811 -0.003355 1.98267 0.07964 20.33091 0.001786 -0.001771 0.005681 2.10804 8.20543 21.38092 -0.012716 0.009527 0.015036 5.58790 5.02994 20.33091 0.001786 -0.001771 0.005681 5.71328 3.25514 21.38092 -0.012716 0.009527 0.015036 0.88462 4.83849 20.54127 -0.004194 -0.000895 -0.017363 1.17259 3.03999 22.44923 -0.006984 0.012488 -0.003622 4.48985 -0.11180 20.54127 -0.004194 -0.000895 -0.017363 4.77783 7.99029 22.44923 -0.006984 0.012488 -0.003622 1.83897 6.00733 19.97288 -0.001292 0.005561 0.011178 1.73729 1.91654 21.53084 0.005705 -0.017588 -0.013135 5.44420 1.05704 19.97288 -0.001292 0.005561 0.011178 5.34252 6.86683 21.53084 0.005705 -0.017588 -0.013135 2.71277 5.50426 23.62664 -0.030354 0.001747 -0.000251 2.42183 3.10133 18.87909 -0.006755 0.003322 0.007495 6.31800 0.55396 23.62664 -0.030354 0.001747 -0.000251 6.02707 8.05162 18.87909 -0.006755 0.003322 0.007495 0.23799 -0.52891 23.76120 0.002662 0.007571 0.007496 0.42415 7.86783 18.94134 0.005612 -0.015015 -0.004453 3.84322 4.42138 23.76120 0.002662 0.007571 0.007496 4.02938 2.91753 18.94134 0.005612 -0.015015 -0.004453 ----------------------------------------------------------------------------------- total drift: 0.058012 -0.015111 0.027710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5899316674 eV energy without entropy= -504.5760899113 energy(sigma->0) = -504.58301079 d Force = 0.1419620E-02[ 0.828E-03, 0.201E-02] d Energy = 0.1435892E-02-0.163E-04 d Force =-0.7143949E+01[-0.713E+01,-0.715E+01] d Ewald =-0.7143943E+01-0.632E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001436 1 .order -0.001420 -0.002011 -0.000828 (g-gl).g = 0.682E-02 g.g = 0.708E-02 gl.gl = 0.565E-02 g(Force) = 0.708E-02 g(Stress)= 0.000E+00 ortho =-0.467E-05 gamma = 1.20667 trial = 0.28434 opt step = 0.48318 (harmonic = 0.48318) maximal distance =0.00373026 next E = -504.590205 (d E = -0.00171) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1992456E-02 (-0.4651177E-01) number of electron 320.0000004 magnetization augmentation part 24.2863307 magnetization free energy = -0.499356558602E+03 energy without entropy= -0.499343261738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1023151E-02 (-0.1032154E-02) number of electron 320.0000004 magnetization augmentation part 24.2804877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8025 0.8025 free energy = -0.499357581752E+03 energy without entropy= -0.499342311808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3995409E-03 (-0.5863767E-04) number of electron 320.0000004 magnetization augmentation part 24.2967205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6291 1.0287 0.2295 free energy = -0.499357981293E+03 energy without entropy= -0.499348193136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5608453E-03 (-0.2487336E-04) number of electron 320.0000004 magnetization augmentation part 24.2857082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 1.9513 0.9641 0.2314 free energy = -0.499357420448E+03 energy without entropy= -0.499343807781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5326910E-06 (-0.1325099E-04) number of electron 320.0000004 magnetization augmentation part 24.2851974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 2.2963 0.9467 0.9467 0.2316 free energy = -0.499357420981E+03 energy without entropy= -0.499343626674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6404916E-06 (-0.1485464E-05) number of electron 320.0000004 magnetization augmentation part 24.2851974 magnetization free energy = -0.499357421621E+03 energy without entropy= -0.499343744181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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----------------------------------------------------------------------------------- -0.13638 -0.10096 15.12301 0.002795 0.021678 0.034349 3.46885 4.84933 15.12301 0.002795 0.021678 0.034349 6.89975 9.10897 21.18896 0.006085 -0.003854 0.005974 3.29452 4.15868 21.18896 0.006085 -0.003854 0.005974 3.15329 8.13649 18.86443 -0.015384 -0.016409 0.009655 3.84897 1.64473 12.60340 -0.004226 0.034008 0.066631 6.75852 3.18620 18.86443 -0.015384 -0.016409 0.009655 0.24374 6.59503 12.60340 -0.004226 0.034008 0.066631 0.79984 2.38097 18.70866 -0.033305 0.011023 0.014818 6.39327 7.60228 12.38694 0.000829 -0.009258 -0.016449 4.40508 7.33127 18.70866 -0.033305 0.011023 0.014818 2.78803 2.65198 12.38694 0.000829 -0.009258 -0.016449 3.21660 8.79593 20.27005 0.011613 0.005449 0.010241 3.86253 0.56892 11.64534 0.016790 -0.028686 -0.020194 6.82184 3.84564 20.27005 0.011613 0.005449 0.010241 0.25730 5.51922 11.64534 0.016790 -0.028686 -0.020194 3.04692 9.17275 17.86432 -0.002515 0.000420 0.023349 3.61668 1.03351 14.03581 0.016930 0.002942 -0.031095 6.65215 4.22245 17.86432 -0.002515 0.000420 0.023349 0.01144 5.98380 14.03581 0.016930 0.002942 -0.031095 1.99420 7.20319 18.88683 0.032346 0.015509 0.008885 5.18471 2.35356 12.70258 -0.036512 -0.026815 -0.026306 5.59943 2.25289 18.88683 0.032346 0.015509 0.008885 1.57948 7.30386 12.70258 -0.036512 -0.026815 -0.026306 1.27644 0.78009 16.40627 0.009565 -0.021594 0.003565 5.38337 8.90173 14.31871 0.000492 0.010635 0.002744 4.88167 5.73038 16.40627 0.009565 -0.021594 0.003565 1.77813 3.95143 14.31871 0.000492 0.010635 0.002744 2.05866 5.00014 16.82529 0.014090 0.022336 -0.006065 4.85464 4.77456 13.72544 0.012059 -0.002081 -0.023226 5.66390 0.04984 16.82529 0.014090 0.022336 -0.006065 1.24940 9.72486 13.72544 0.012059 -0.002081 -0.023226 0.54200 7.82586 15.83777 0.017015 0.006523 0.004099 6.61401 1.93486 14.73292 0.021299 -0.020845 0.027295 4.14723 2.87556 15.83777 0.017015 0.006523 0.004099 3.00878 6.88516 14.73292 0.021299 -0.020845 0.027295 1.16276 0.60440 20.56867 0.012492 0.034856 0.011983 1.30970 7.94200 21.93101 0.003840 -0.007506 -0.048075 4.76800 5.55470 20.56867 0.012492 0.034856 0.011983 4.91493 2.99171 21.93101 0.003840 -0.007506 -0.048075 1.68375 5.41009 20.77854 0.009012 -0.013941 -0.018754 2.00948 2.71701 22.07251 -0.023017 0.018052 0.007152 5.28898 0.45980 20.77854 0.009012 -0.013941 -0.018754 5.61472 7.66730 22.07251 -0.023017 0.018052 0.007152 3.42120 5.04536 23.14336 0.035448 -0.001344 -0.002628 3.22570 3.21903 19.43730 0.010321 0.004790 -0.005979 7.02644 0.09507 23.14336 0.035448 -0.001344 -0.002628 6.83094 8.16933 19.43730 0.010321 0.004790 -0.005979 0.98704 1.39445 17.10701 0.010912 -0.006854 0.002004 5.71053 8.38555 13.48160 -0.018668 -0.002252 -0.007110 4.59228 6.34474 17.10701 0.010912 -0.006854 0.002004 2.10529 3.43525 13.48160 -0.018668 -0.002252 -0.007110 1.94095 0.19582 16.82480 -0.009845 -0.002978 -0.005909 4.70699 9.59369 14.04711 0.007267 -0.011988 -0.005005 5.54618 5.14612 16.82480 -0.009845 -0.002978 -0.005909 1.10176 4.64339 14.04711 0.007267 -0.011988 -0.005005 1.37929 4.42107 16.42550 -0.023729 -0.015321 -0.001771 5.73020 5.24987 13.81436 -0.002293 -0.017022 0.003999 4.98452 9.37136 16.42550 -0.023729 -0.015321 -0.001771 2.12496 0.29957 13.81436 -0.002293 -0.017022 0.003999 1.64032 5.88556 16.82113 0.001959 0.023229 -0.000183 4.98695 3.98269 13.13373 0.005256 -0.009577 0.002253 5.24556 0.93527 16.82113 0.001959 0.023229 -0.000183 1.38171 8.93299 13.13373 0.005256 -0.009577 0.002253 1.49353 7.80155 15.56651 -0.013990 0.011836 0.010824 6.05697 2.05043 13.85042 -0.012202 0.007023 -0.020265 5.09877 2.85125 15.56651 -0.013990 0.011836 0.010824 2.45173 7.00072 13.85042 -0.012202 0.007023 -0.020265 0.17402 7.12204 15.18932 -0.008551 -0.020459 -0.022725 0.23036 2.44232 14.57458 -0.002470 0.009955 -0.002082 3.77926 2.17175 15.18932 -0.008551 -0.020459 -0.022725 3.83560 7.39261 14.57458 -0.002470 0.009955 -0.002082 0.97346 1.20380 19.76825 -0.000523 0.000708 0.002603 1.20945 6.98536 21.69687 0.001848 -0.008752 -0.000068 4.57869 6.15410 19.76825 -0.000523 0.000708 0.002603 4.81469 2.03506 21.69687 0.001848 -0.008752 -0.000068 1.98273 0.08025 20.33123 0.008102 -0.004135 0.003786 2.10879 8.20638 21.37996 -0.023185 0.005175 0.023770 5.58796 5.03054 20.33123 0.008102 -0.004135 0.003786 5.71403 3.25609 21.37996 -0.023185 0.005175 0.023770 0.88481 4.83806 20.54212 0.009463 0.007278 -0.012581 1.17344 3.04143 22.44724 -0.002492 0.010147 -0.006260 4.49005 -0.11223 20.54212 0.009463 0.007278 -0.012581 4.77868 7.99173 22.44724 -0.002492 0.010147 -0.006260 1.83943 6.00665 19.97278 -0.000419 0.001195 0.019470 1.73858 1.91747 21.53013 0.003561 -0.024697 -0.016179 5.44467 1.05635 19.97278 -0.000419 0.001195 0.019470 5.34381 6.86777 21.53013 0.003561 -0.024697 -0.016179 2.71338 5.50503 23.62567 -0.029443 0.000698 -0.001474 2.42176 3.10096 18.87930 -0.011601 0.004177 0.005849 6.31861 0.55473 23.62567 -0.029443 0.000698 -0.001474 6.02700 8.05126 18.87930 -0.011601 0.004177 0.005849 0.23629 -0.53089 23.76106 -0.005332 0.019783 -0.003548 0.42418 7.86801 18.94171 -0.001686 -0.013056 -0.001365 3.84152 4.41940 23.76106 -0.005332 0.019783 -0.003548 4.02942 2.91771 18.94171 -0.001686 -0.013056 -0.001365 ----------------------------------------------------------------------------------- total drift: 0.069319 -0.005811 0.024646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5902431081 eV energy without entropy= -504.5765656679 energy(sigma->0) = -504.58340439 d Force = 0.3118997E-03[ 0.450E-04, 0.579E-03] d Energy = 0.3114407E-03 0.459E-06 d Force =-0.4983968E+01[-0.498E+01,-0.499E+01] d Ewald =-0.4983966E+01-0.212E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7337336E-03 (-0.3698670E-01) number of electron 320.0000003 magnetization augmentation part 24.2836977 magnetization free energy = -0.499356687247E+03 energy without entropy= -0.499342686908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7944268E-03 (-0.8235390E-03) number of electron 320.0000003 magnetization augmentation part 24.2888017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 0.8708 free energy = -0.499357481674E+03 energy without entropy= -0.499345107470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3370959E-03 (-0.4392152E-04) number of electron 320.0000003 magnetization augmentation part 24.2738623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 1.0625 0.2401 free energy = -0.499357818770E+03 energy without entropy= -0.499341023214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4360351E-03 (-0.2200477E-04) number of electron 320.0000003 magnetization augmentation part 24.2869602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 1.9043 0.9448 0.2013 free energy = -0.499357382735E+03 energy without entropy= -0.499344394592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1384933E-04 (-0.1171134E-04) number of electron 320.0000003 magnetization augmentation part 24.2848828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 2.1397 0.9263 0.9263 0.2002 free energy = -0.499357368886E+03 energy without entropy= -0.499343652332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2624038E-06 (-0.1519504E-05) number of electron 320.0000003 magnetization augmentation part 24.2848828 magnetization free energy = -0.499357369148E+03 energy without entropy= -0.499343803594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5299 2 -41.5299 3 -44.5233 4 -44.5233 5 -99.8181 6 -96.0072 7 -99.8181 8 -96.0072 9 -79.6070 10 -75.7000 11 -79.6070 12 -75.7000 13 -79.8177 14 -75.3028 15 -79.8177 16 -75.3028 17 -79.1475 18 -76.1388 19 -79.1475 20 -76.1388 21 -79.5015 22 -75.9478 23 -79.5015 24 -75.9478 25 -78.3259 26 -77.0385 27 -78.3259 28 -77.0385 29 -78.5863 30 -76.5338 31 -78.5863 32 -76.5338 33 -77.4961 34 -77.3445 35 -77.4961 36 -77.3445 37 -80.5333 38 -80.5702 39 -80.5333 40 -80.5702 41 -80.4395 42 -80.8287 43 -80.4395 44 -80.8287 45 -81.7236 46 -79.7900 47 -81.7236 48 -79.7900 49 -42.2493 50 -39.4985 51 -42.2493 52 -39.4985 53 -42.0641 54 -40.2110 55 -42.0641 56 -40.2110 57 -42.3180 58 -39.7765 59 -42.3180 60 -39.7765 61 -42.3113 62 -39.7275 63 -42.3113 64 -39.7275 65 -41.1863 66 -39.6076 67 -41.1863 68 -39.6076 69 -40.2059 70 -41.1053 71 -40.2059 72 -41.1053 73 -43.3326 74 -44.1041 75 -43.3326 76 -44.1041 77 -43.7859 78 -43.7573 79 -43.7859 80 -43.7573 81 -43.4741 82 -44.9418 83 -43.4741 84 -44.9418 85 -43.3704 86 -43.8220 87 -43.3704 88 -43.8220 89 -45.5957 90 -43.1765 91 -45.5957 92 -43.1765 93 -45.4583 94 -43.0518 95 -45.4583 96 -43.0518 E-fermi : -1.8304 XC(G=0): 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0.031103 3.46845 4.84955 15.12334 0.005855 0.021902 0.031103 6.90085 9.10923 21.18899 0.001907 -0.004951 0.005056 3.29562 4.15893 21.18899 0.001907 -0.004951 0.005056 3.15336 8.13651 18.86542 0.002094 0.015417 0.013081 3.84846 1.64426 12.60444 -0.017338 -0.004677 0.001407 6.75860 3.18622 18.86542 0.002094 0.015417 0.013081 0.24322 6.59455 12.60444 -0.017338 -0.004677 0.001407 0.80027 2.38207 18.70952 -0.024302 0.000787 0.010538 6.39213 7.60127 12.38654 0.008781 -0.018490 -0.008929 4.40551 7.33236 18.70952 -0.024302 0.000787 0.010538 2.78690 2.65097 12.38654 0.008781 -0.018490 -0.008929 3.21691 8.79632 20.27135 0.012204 0.002681 0.005193 3.86285 0.56739 11.64610 0.010788 0.009620 0.018048 6.82214 3.84602 20.27135 0.012204 0.002681 0.005193 0.25761 5.51769 11.64610 0.010788 0.009620 0.018048 3.04703 9.17321 17.86564 -0.006194 -0.001936 0.026756 3.61652 1.03347 14.03632 0.014068 0.007076 -0.015279 6.65227 4.22291 17.86564 -0.006194 -0.001936 0.026756 0.01128 5.98377 14.03632 0.014068 0.007076 -0.015279 1.99534 7.20305 18.88798 0.011656 0.005421 0.009610 5.18373 2.35312 12.70245 -0.025250 -0.015514 -0.015597 5.60057 2.25276 18.88798 0.011656 0.005421 0.009610 1.57850 7.30342 12.70245 -0.025250 -0.015514 -0.015597 1.27590 0.77930 16.40727 0.002054 -0.016177 -0.000489 5.38367 8.90184 14.31835 0.012970 -0.010155 -0.008878 4.88113 5.72959 16.40727 0.002054 -0.016177 -0.000489 1.77843 3.95154 14.31835 0.012970 -0.010155 -0.008878 2.05732 5.00166 16.82509 -0.008570 0.016608 -0.020170 4.85538 4.77408 13.72601 -0.010203 -0.019531 -0.027203 5.66256 0.05137 16.82509 -0.008570 0.016608 -0.020170 1.25014 9.72438 13.72601 -0.010203 -0.019531 -0.027203 0.54175 7.82562 15.83816 -0.006973 -0.004348 -0.000714 6.61445 1.93508 14.73285 -0.001221 -0.027800 0.015774 4.14699 2.87533 15.83816 -0.006973 -0.004348 -0.000714 3.00922 6.88537 14.73285 -0.001221 -0.027800 0.015774 1.16319 0.60537 20.56905 0.011349 0.034291 0.003964 1.31007 7.94219 21.92965 -0.014808 -0.010186 -0.032153 4.76843 5.55567 20.56905 0.011349 0.034291 0.003964 4.91531 2.99190 21.92965 -0.014808 -0.010186 -0.032153 1.68459 5.40958 20.77874 0.001433 -0.013564 -0.019830 2.01020 2.71755 22.07242 -0.010609 0.002128 -0.005064 5.28982 0.45929 20.77874 0.001433 -0.013564 -0.019830 5.61543 7.66784 22.07242 -0.010609 0.002128 -0.005064 3.42208 5.04516 23.14301 0.003012 0.023954 0.013745 3.22574 3.21981 19.43715 0.015035 0.000728 -0.012756 7.02732 0.09487 23.14301 0.003012 0.023954 0.013745 6.83098 8.17011 19.43715 0.015035 0.000728 -0.012756 0.98679 1.39352 17.10821 0.010072 -0.005326 0.001222 5.71049 8.38483 13.48060 -0.019770 0.005475 0.006275 4.59202 6.34381 17.10821 0.010072 -0.005326 0.001222 2.10526 3.43454 13.48060 -0.019770 0.005475 0.006275 1.94036 0.19512 16.82545 -0.001310 -0.010437 -0.001440 4.70741 9.59308 14.04653 -0.000163 -0.004074 -0.007536 5.54559 5.14542 16.82545 -0.001310 -0.010437 -0.001440 1.10217 4.64278 14.04653 -0.000163 -0.004074 -0.007536 1.37857 4.42092 16.42511 -0.003857 0.002434 0.010556 5.73047 5.24938 13.81524 0.007777 -0.014625 0.001656 4.98380 9.37121 16.42511 -0.003857 0.002434 0.010556 2.12523 0.29908 13.81524 0.007777 -0.014625 0.001656 1.63830 5.88716 16.81722 0.007667 0.009328 0.001265 4.98710 3.98151 13.13442 0.007137 0.004036 0.009306 5.24353 0.93686 16.81722 0.007667 0.009328 0.001265 1.38187 8.93181 13.13442 0.007137 0.004036 0.009306 1.49278 7.80210 15.56667 0.003000 0.012128 0.006001 6.05669 2.05064 13.85033 -0.005652 0.004701 -0.010984 5.09802 2.85180 15.56667 0.003000 0.012128 0.006001 2.45145 7.00093 13.85033 -0.005652 0.004701 -0.010984 0.17359 7.12187 15.18879 -0.001798 -0.011365 -0.011785 0.23033 2.44233 14.57383 0.012955 0.018615 -0.003686 3.77882 2.17158 15.18879 -0.001798 -0.011365 -0.011785 3.83557 7.39262 14.57383 0.012955 0.018615 -0.003686 0.97328 1.20396 19.76802 0.002877 0.000676 0.006912 1.20982 6.98562 21.69535 0.004362 -0.008862 -0.000474 4.57852 6.15425 19.76802 0.002877 0.000676 0.006912 4.81506 2.03532 21.69535 0.004362 -0.008862 -0.000474 1.98290 0.08066 20.33154 0.007929 -0.001511 0.004180 2.10903 8.20722 21.37957 -0.006936 0.006533 0.013396 5.58814 5.03096 20.33154 0.007929 -0.001511 0.004180 5.71426 3.25693 21.37957 -0.006936 0.006533 0.013396 0.88512 4.83784 20.54261 0.013864 0.008051 -0.011046 1.17409 3.04275 22.44555 -0.015476 0.012827 -0.002424 4.49036 -0.11246 20.54261 0.013864 0.008051 -0.011046 4.77932 7.99304 22.44555 -0.015476 0.012827 -0.002424 1.83980 6.00612 19.97300 0.002105 0.000620 0.019159 1.73967 1.91784 21.52930 0.004427 -0.012773 -0.006436 5.44503 1.05582 19.97300 0.002105 0.000620 0.019159 5.34490 6.86813 21.52930 0.004427 -0.012773 -0.006436 2.71341 5.50566 23.62486 -0.001257 -0.017439 -0.021261 2.42153 3.10074 18.87956 -0.008570 0.005442 0.008338 6.31864 0.55536 23.62486 -0.001257 -0.017439 -0.021261 6.02676 8.05104 18.87956 -0.008570 0.005442 0.008338 0.23484 -0.53217 23.76090 -0.000831 0.014050 0.002573 0.42419 7.86794 18.94198 -0.006289 -0.011788 -0.000982 3.84008 4.41813 23.76090 -0.000831 0.014050 0.002573 4.02942 2.91765 18.94198 -0.006289 -0.011788 -0.000982 ----------------------------------------------------------------------------------- total drift: 0.050908 -0.009675 0.042269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5911862294 eV energy without entropy= -504.5776206752 energy(sigma->0) = -504.58440345 d Force = 0.9127695E-03[ 0.601E-03, 0.122E-02] d Energy = 0.9431214E-03-0.304E-04 d Force =-0.5385184E+01[-0.538E+01,-0.539E+01] d Ewald =-0.5385184E+01-0.482E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000943 1 .order -0.000913 -0.001225 -0.000601 (g-gl).g = 0.348E-02 g.g = 0.367E-02 gl.gl = 0.708E-02 g(Force) = 0.367E-02 g(Stress)= 0.000E+00 ortho = 0.226E-03 gamma = 0.49106 trial = 0.32411 opt step = 0.63605 (harmonic = 0.63605) maximal distance =0.00312410 next E = -504.591445 (d E = -0.00120) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1280258E-02 (-0.3425198E-01) number of electron 320.0000003 magnetization augmentation part 24.2833330 magnetization free energy = -0.499356088628E+03 energy without entropy= -0.499342147591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7385133E-03 (-0.7622479E-03) number of electron 320.0000003 magnetization augmentation part 24.2884716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 0.8625 free energy = -0.499356827141E+03 energy without entropy= -0.499344539680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3272043E-03 (-0.4195937E-04) number of electron 320.0000003 magnetization augmentation part 24.2736912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 1.0648 0.2373 free energy = -0.499357154345E+03 energy without entropy= -0.499340456937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4262990E-03 (-0.2115375E-04) number of electron 320.0000003 magnetization augmentation part 24.2864718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 1.9213 0.9441 0.2016 free energy = -0.499356728046E+03 energy without entropy= -0.499343766728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1187753E-04 (-0.1125787E-04) number of electron 320.0000003 magnetization augmentation part 24.2845123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 2.1415 0.9298 0.9298 0.2006 free energy = -0.499356716169E+03 energy without entropy= -0.499343062539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6664122E-06 (-0.1438326E-05) number of electron 320.0000003 magnetization augmentation part 24.2845123 magnetization free energy = -0.499356715502E+03 energy without entropy= -0.499343214862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge 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----------------------------------------------------------------------------------- -0.13717 -0.10053 15.12365 0.008496 0.021877 0.028409 3.46807 4.84977 15.12365 0.008496 0.021877 0.028409 6.90191 9.10947 21.18901 -0.002018 -0.004692 0.006223 3.29668 4.15917 21.18901 -0.002018 -0.004692 0.006223 3.15344 8.13653 18.86638 0.018644 0.046481 0.017276 3.84796 1.64380 12.60544 -0.031199 -0.042620 -0.062206 6.75867 3.18623 18.86638 0.018644 0.046481 0.017276 0.24273 6.59409 12.60544 -0.031199 -0.042620 -0.062206 0.80068 2.38312 18.71035 -0.015662 -0.007543 0.008700 6.39104 7.60030 12.38616 0.015105 -0.025355 0.000687 4.40592 7.33342 18.71035 -0.015662 -0.007543 0.008700 2.78581 2.65001 12.38616 0.015105 -0.025355 0.000687 3.21721 8.79669 20.27261 0.012082 0.000474 -0.005364 3.86315 0.56592 11.64684 0.006068 0.039928 0.054368 6.82244 3.84639 20.27261 0.012082 0.000474 -0.005364 0.25791 5.51622 11.64684 0.006068 0.039928 0.054368 3.04715 9.17365 17.86692 -0.009699 -0.001406 0.026095 3.61636 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0.011326 1.21018 6.98587 21.69389 0.006483 -0.009401 -0.000516 4.57835 6.15440 19.76780 0.006091 0.000515 0.011326 4.81541 2.03557 21.69389 0.006483 -0.009401 -0.000516 1.98307 0.08107 20.33184 0.007514 0.001001 0.004717 2.10925 8.20803 21.37919 0.008258 0.007631 0.003828 5.58831 5.03136 20.33184 0.007514 0.001001 0.004717 5.71449 3.25773 21.37919 0.008258 0.007631 0.003828 0.88541 4.83762 20.54308 0.018022 0.008751 -0.009423 1.17471 3.04401 22.44392 -0.028399 0.015457 0.001605 4.49065 -0.11268 20.54308 0.018022 0.008751 -0.009423 4.77994 7.99430 22.44392 -0.028399 0.015457 0.001605 1.84015 6.00561 19.97322 0.004197 -0.000185 0.019104 1.74071 1.91819 21.52851 0.004927 -0.001605 0.002996 5.44538 1.05531 19.97322 0.004197 -0.000185 0.019104 5.34595 6.86849 21.52851 0.004927 -0.001605 0.002996 2.71344 5.50626 23.62409 0.025299 -0.034813 -0.039686 2.42130 3.10053 18.87981 -0.005907 0.006551 0.010867 6.31867 0.55596 23.62409 0.025299 -0.034813 -0.039686 6.02653 8.05082 18.87981 -0.005907 0.006551 0.010867 0.23345 -0.53339 23.76074 0.003186 0.008402 0.008669 0.42419 7.86788 18.94224 -0.010973 -0.010656 -0.000390 3.83869 4.41690 23.76074 0.003186 0.008402 0.008669 4.02943 2.91759 18.94224 -0.010973 -0.010656 -0.000390 ----------------------------------------------------------------------------------- total drift: 0.052814 -0.003171 0.045477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5914869823 eV energy without entropy= -504.5779863418 energy(sigma->0) = -504.58473666 d Force = 0.2896801E-03[ 0.121E-05, 0.578E-03] d Energy = 0.3007529E-03-0.111E-04 d Force =-0.5176616E+01[-0.517E+01,-0.518E+01] d Ewald =-0.5176613E+01-0.272E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4128932E-03 (-0.2822757E-01) number of electron 320.0000002 magnetization augmentation part 24.2873488 magnetization free energy = -0.499356303276E+03 energy without entropy= -0.499343293629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7087888E-03 (-0.6316312E-03) number of electron 320.0000002 magnetization augmentation part 24.2784981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5153 0.5153 free energy = -0.499357012064E+03 energy without entropy= -0.499341492843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6670816E-06 (-0.3620088E-04) number of electron 320.0000002 magnetization augmentation part 24.2920303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6002 0.9710 0.2294 free energy = -0.499357011397E+03 energy without entropy= -0.499345737905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1938393E-03 (-0.1198478E-04) number of electron 320.0000002 magnetization augmentation part 24.2851237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0391 1.9378 0.9632 0.2162 free energy = -0.499356817558E+03 energy without entropy= -0.499343089366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1175475E-05 (-0.8331132E-05) number of electron 320.0000002 magnetization augmentation part 24.2851237 magnetization free energy = -0.499356816382E+03 energy without entropy= -0.499343233448E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5349 2 -41.5349 3 -44.5190 4 -44.5190 5 -99.8186 6 -96.0084 7 -99.8186 8 -96.0082 9 -79.6091 10 -75.6996 11 -79.6091 12 -75.7000 13 -79.8164 14 -75.2959 15 -79.8164 16 -75.2954 17 -79.1485 18 -76.1484 19 -79.1485 20 -76.1484 21 -79.5053 22 -75.9498 23 -79.5053 24 -75.9494 25 -78.3327 26 -77.0416 27 -78.3327 28 -77.0416 29 -78.5862 30 -76.5353 31 -78.5862 32 -76.5352 33 -77.5010 34 -77.3486 35 -77.5010 36 -77.3486 37 -80.5360 38 -80.5699 39 -80.5360 40 -80.5699 41 -80.4379 42 -80.8230 43 -80.4379 44 -80.8230 45 -81.7229 46 -79.7906 47 -81.7229 48 -79.7906 49 -42.2553 50 -39.4906 51 -42.2553 52 -39.4907 53 -42.0728 54 -40.2225 55 -42.0728 56 -40.2225 57 -42.3125 58 -39.7826 59 -42.3125 60 -39.7826 61 -42.3051 62 -39.7267 63 -42.3051 64 -39.7266 65 -41.1976 66 -39.6059 67 -41.1976 68 -39.6058 69 -40.2022 70 -41.1091 71 -40.2022 72 -41.1091 73 -43.3356 74 -44.1061 75 -43.3356 76 -44.1061 77 -43.7854 78 -43.7612 79 -43.7854 80 -43.7612 81 -43.4721 82 -44.9398 83 -43.4721 84 -44.9398 85 -43.3743 86 -43.8108 87 -43.3743 88 -43.8108 89 -45.5908 90 -43.1739 91 -45.5908 92 -43.1739 93 -45.4599 94 -43.0575 95 -45.4599 96 -43.0575 E-fermi : -1.8281 XC(G=0): -4.3160 alpha+bet : -3.1374 Fermi energy: -1.8281012431 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2612 2.00000 2 -28.2443 2.00000 3 -26.3952 2.00000 4 -26.3882 2.00000 5 -25.6047 2.00000 6 -25.5659 2.00000 7 -25.3490 2.00000 8 -25.3244 2.00000 9 -25.1852 2.00000 10 -25.0229 2.00000 11 -24.8947 2.00000 12 -24.8907 2.00000 13 -24.4522 2.00000 14 -24.4460 2.00000 15 -24.4222 2.00000 16 -24.4019 2.00000 17 -24.1075 2.00000 18 -24.1035 2.00000 19 -24.0851 2.00000 20 -24.0741 2.00000 21 -23.9083 2.00000 22 -23.7926 2.00000 23 -23.3345 2.00000 24 -23.3204 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0.981E+02 -.206E-12 -.355E-13 -.452E-11 -.188E+02 -.499E+02 -.978E+02 -.208E-02 -.130E-01 -.327E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13741 -0.10014 15.12418 0.010652 0.017672 0.020635 3.46782 4.85015 15.12418 0.010652 0.017672 0.020635 6.90279 9.10963 21.18909 -0.003977 -0.004522 0.003259 3.29755 4.15934 21.18909 -0.003977 -0.004522 0.003259 3.15367 8.13697 18.86734 0.015844 0.035113 0.026805 3.84725 1.64302 12.60571 -0.020483 -0.019080 -0.053594 6.75891 3.18668 18.86734 0.015844 0.035113 0.026805 0.24202 6.59331 12.60571 -0.020483 -0.019080 -0.053594 0.80088 2.38394 18.71113 -0.006533 -0.011284 0.006291 6.39026 7.59925 12.38584 0.011771 -0.024164 0.002638 4.40612 7.33424 18.71113 -0.006533 -0.011284 0.006291 2.78503 2.64896 12.38584 0.011771 -0.024164 0.002638 3.21757 8.79701 20.27362 0.011351 0.001588 -0.007609 3.86346 0.56505 11.64796 -0.002022 0.015162 0.029819 6.82280 3.84671 20.27362 0.011351 0.001588 -0.007609 0.25822 5.51534 11.64796 -0.002022 0.015162 0.029819 3.04715 9.17401 17.86824 -0.015647 0.012627 0.012212 3.61635 1.03351 14.03719 0.009293 0.004924 0.006345 6.65238 4.22371 17.86824 -0.015647 0.012627 0.012212 0.01112 5.98380 14.03719 0.009293 0.004924 0.006345 1.99727 7.20276 18.89014 -0.014612 -0.002155 0.008059 5.18192 2.35232 12.70216 0.006817 0.002407 -0.003028 5.60250 2.25246 18.89014 -0.014612 -0.002155 0.008059 1.57668 7.30262 12.70216 0.006817 0.002407 -0.003028 1.27490 0.77778 16.40899 -0.005596 -0.007838 -0.002773 5.38444 8.90177 14.31753 0.022041 -0.025993 -0.022128 4.88014 5.72808 16.40899 -0.005596 -0.007838 -0.002773 1.77921 3.95148 14.31753 0.022041 -0.025993 -0.022128 2.05460 5.00446 16.82440 -0.031360 0.009067 -0.032870 4.85645 4.77289 13.72675 -0.028102 -0.019903 -0.013294 5.65984 0.05417 16.82440 -0.031360 0.009067 -0.032870 1.25121 9.72318 13.72675 -0.028102 -0.019903 -0.013294 0.54105 7.82509 15.83879 -0.027235 -0.016475 -0.011590 6.61503 1.93515 14.73280 -0.013833 -0.020013 -0.006955 4.14628 2.87479 15.83879 -0.027235 -0.016475 -0.011590 3.00980 6.88544 14.73280 -0.013833 -0.020013 -0.006955 1.16405 0.60741 20.56970 0.016461 0.020695 0.001011 1.31046 7.94238 21.92708 -0.035638 -0.009317 -0.006640 4.76929 5.55770 20.56970 0.016461 0.020695 0.001011 4.91569 2.99209 21.92708 -0.035638 -0.009317 -0.006640 1.68600 5.40857 20.77891 -0.007324 -0.011661 -0.007412 2.01145 2.71841 22.07209 -0.006045 -0.008658 -0.013849 5.29123 0.45827 20.77891 -0.007324 -0.011661 -0.007412 5.61669 7.66870 22.07209 -0.006045 -0.008658 -0.013849 3.42339 5.04525 23.14267 -0.013689 0.033616 0.020242 3.22600 3.22118 19.43674 0.011014 0.000177 -0.013427 7.02863 0.09495 23.14267 -0.013689 0.033616 0.020242 6.83123 8.17148 19.43674 0.011014 0.000177 -0.013427 0.98642 1.39184 17.11035 0.008224 -0.003548 -0.000870 5.71024 8.38368 13.47899 -0.017280 0.012154 0.020270 4.59166 6.34213 17.11035 0.008224 -0.003548 -0.000870 2.10501 3.43338 13.47899 -0.017280 0.012154 0.020270 1.93937 0.19372 16.82663 0.009366 -0.019861 0.003943 4.70808 9.59202 14.04541 -0.005899 0.002965 -0.007632 5.54461 5.14402 16.82663 0.009366 -0.019861 0.003943 1.10284 4.64173 14.04541 -0.005899 0.002965 -0.007632 1.37743 4.42084 16.42463 0.011678 0.019456 0.021992 5.73111 5.24840 13.81678 0.011640 -0.017032 -0.002833 4.98266 9.37114 16.42463 0.011678 0.019456 0.021992 2.12587 0.29810 13.81678 0.011640 -0.017032 -0.002833 1.63482 5.88993 16.81031 0.010573 -0.004967 0.004136 4.98746 3.97956 13.13580 0.011033 0.008047 0.008022 5.24006 0.93964 16.81031 0.010573 -0.004967 0.004136 1.38223 8.92986 13.13580 0.011033 0.008047 0.008022 1.49163 7.80319 15.56697 0.015470 0.011300 0.001495 6.05619 2.05102 13.85014 0.000844 -0.000969 0.002077 5.09686 2.85289 15.56697 0.015470 0.011300 0.001495 2.45095 7.00132 13.85014 0.000844 -0.000969 0.002077 0.17285 7.12154 15.18785 0.007627 0.000167 0.002292 0.23053 2.44259 14.57244 0.014560 0.017171 -0.000489 3.77808 2.17124 15.18785 0.007627 0.000167 0.002292 3.83576 7.39288 14.57244 0.014560 0.017171 -0.000489 0.97303 1.20424 19.76773 0.007260 0.005060 0.008332 1.21054 6.98599 21.69265 0.007350 -0.014110 -0.001778 4.57826 6.15453 19.76773 0.007260 0.005060 0.008332 4.81577 2.03570 21.69265 0.007350 -0.014110 -0.001778 1.98329 0.08141 20.33214 0.003203 0.006302 0.005887 2.10952 8.20878 21.37890 0.013702 0.005384 0.000080 5.58852 5.03171 20.33214 0.003203 0.006302 0.005887 5.71476 3.25849 21.37890 0.013702 0.005384 0.000080 0.88583 4.83751 20.54339 0.014622 0.004782 -0.009881 1.17497 3.04522 22.44256 -0.024177 0.010932 -0.001771 4.49107 -0.11278 20.54339 0.014622 0.004782 -0.009881 4.78020 7.99551 22.44256 -0.024177 0.010932 -0.001771 1.84048 6.00518 19.97358 0.007105 0.004243 0.011944 1.74164 1.91847 21.52787 0.003020 0.002418 0.007207 5.44572 1.05488 19.97358 0.007105 0.004243 0.011944 5.34688 6.86877 21.52787 0.003020 0.002418 0.007207 2.71369 5.50645 23.62307 0.011505 -0.026191 -0.029329 2.42105 3.10040 18.88013 -0.001411 0.006766 0.013444 6.31893 0.55615 23.62307 0.011505 -0.026191 -0.029329 6.02629 8.05070 18.88013 -0.001411 0.006766 0.013444 0.23231 -0.53435 23.76068 0.001219 0.011433 0.007551 0.42409 7.86773 18.94246 -0.004385 -0.013885 -0.006238 3.83755 4.41595 23.76068 0.001219 0.011433 0.007551 4.02933 2.91744 18.94246 -0.004385 -0.013885 -0.006238 ----------------------------------------------------------------------------------- total drift: 0.046068 0.019433 0.027369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5922982406 eV energy without entropy= -504.5787153059 energy(sigma->0) = -504.58550677 d Force = 0.7610068E-03[ 0.609E-03, 0.913E-03] d Energy = 0.8112583E-03-0.503E-04 d Force =-0.4932255E+01[-0.493E+01,-0.494E+01] d Ewald =-0.4932255E+01-0.104E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000811 1 .order -0.000761 -0.000913 -0.000609 (g-gl).g = 0.501E-02 g.g = 0.473E-02 gl.gl = 0.367E-02 g(Force) = 0.473E-02 g(Stress)= 0.000E+00 ortho = 0.389E-05 gamma = 1.36597 trial = 0.19252 opt step = 0.33444 (harmonic = 0.57974) maximal distance =0.00231536 next E = -504.592543 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3658809E-03 (-0.1538780E-01) number of electron 320.0000001 magnetization augmentation part 24.2878439 magnetization free energy = -0.499356451677E+03 energy without entropy= -0.499343342190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3918563E-03 (-0.3650922E-03) number of electron 320.0000001 magnetization augmentation part 24.2815044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5080 0.5080 free energy = -0.499356843533E+03 energy without entropy= -0.499341928731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5298331E-05 (-0.6752356E-04) number of electron 320.0000001 magnetization augmentation part 24.2910860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6038 0.9747 0.2329 free energy = -0.499356838235E+03 energy without entropy= -0.499344946251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1026846E-03 (-0.7960116E-05) number of electron 320.0000001 magnetization augmentation part 24.2859115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 1.3373 0.8777 0.2193 free energy = -0.499356735550E+03 energy without entropy= -0.499343007812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3815713E-04 (-0.5554927E-04) number of electron 320.0000001 magnetization augmentation part 24.2876535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 2.0409 0.9443 0.2549 0.2176 free energy = -0.499356773707E+03 energy without entropy= -0.499343581824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4244308E-04 (-0.2664061E-04) number of electron 320.0000001 magnetization augmentation part 24.2868105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9703 2.3304 1.0247 1.0247 0.2177 0.2542 free energy = -0.499356731264E+03 energy without entropy= -0.499343243366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5174043E-06 (-0.8496473E-06) number of electron 320.0000001 magnetization augmentation part 24.2868105 magnetization free energy = -0.499356731782E+03 energy without entropy= -0.499343260038E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5359 2 -41.5359 3 -44.5179 4 -44.5179 5 -99.8188 6 -96.0082 7 -99.8188 8 -96.0079 9 -79.6093 10 -75.7004 11 -79.6093 12 -75.7000 13 -79.8182 14 -75.2974 15 -79.8182 16 -75.2980 17 -79.1496 18 -76.1507 19 -79.1496 20 -76.1507 21 -79.5034 22 -75.9460 23 -79.5034 24 -75.9463 25 -78.3348 26 -77.0414 27 -78.3348 28 -77.0414 29 -78.5845 30 -76.5338 31 -78.5845 32 -76.5339 33 -77.5017 34 -77.3483 35 -77.5017 36 -77.3482 37 -80.5371 38 -80.5695 39 -80.5371 40 -80.5695 41 -80.4381 42 -80.8214 43 -80.4381 44 -80.8214 45 -81.7234 46 -79.7904 47 -81.7234 48 -79.7904 49 -42.2572 50 -39.4899 51 -42.2572 52 -39.4899 53 -42.0754 54 -40.2237 55 -42.0754 56 -40.2238 57 -42.3131 58 -39.7813 59 -42.3131 60 -39.7813 61 -42.3040 62 -39.7275 63 -42.3041 64 -39.7275 65 -41.1985 66 -39.6036 67 -41.1985 68 -39.6036 69 -40.2004 70 -41.1064 71 -40.2004 72 -41.1064 73 -43.3379 74 -44.1078 75 -43.3379 76 -44.1078 77 -43.7852 78 -43.7623 79 -43.7852 80 -43.7623 81 -43.4732 82 -44.9375 83 -43.4732 84 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Kinetic 6062.93258 6108.65632 6236.85495 47.73144 -70.53696 3.38410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.67320 -6.72644 -5.83200 0.02222 0.14731 -0.07946 ------------------------------------------------------------------------------------- Total 2.78559 -2.72429 -2.81547 0.08509 0.51563 0.09378 in kB 2.40452 -2.35161 -2.43032 0.07345 0.44510 0.08095 external pressure = -0.79 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) 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----------------------------------------------------------------------------------- -0.13759 -0.09986 15.12457 0.011217 0.014917 0.014730 3.46764 4.85043 15.12457 0.011217 0.014917 0.014730 6.90343 9.10975 21.18915 -0.006125 -0.004061 0.001623 3.29820 4.15945 21.18915 -0.006125 -0.004061 0.001623 3.15384 8.13730 18.86806 0.012872 0.026116 0.032536 3.84673 1.64244 12.60591 -0.011010 -0.002247 -0.049801 6.75908 3.18701 18.86806 0.012872 0.026116 0.032536 0.24150 6.59274 12.60591 -0.011010 -0.002247 -0.049801 0.80103 2.38454 18.71170 0.002547 -0.013720 0.003728 6.38968 7.59847 12.38561 0.008246 -0.025505 0.004377 4.40627 7.33484 18.71170 0.002547 -0.013720 0.003728 2.78445 2.64818 12.38561 0.008246 -0.025505 0.004377 3.21783 8.79724 20.27437 0.007730 0.003103 -0.006317 3.86368 0.56441 11.64879 -0.004473 -0.000742 0.022605 6.82307 3.84695 20.27437 0.007730 0.003103 -0.006317 0.25845 5.51470 11.64879 -0.004473 -0.000742 0.022605 3.04715 9.17427 17.86921 -0.018048 0.021735 0.007619 3.61634 1.03356 14.03747 0.005920 0.002983 0.014487 6.65239 4.22398 17.86921 -0.018048 0.021735 0.007619 0.01111 5.98386 14.03747 0.005920 0.002983 0.014487 1.99788 7.20263 18.89090 -0.015911 0.001384 0.009040 5.18128 2.35204 12.70204 0.010141 0.003591 0.001106 5.60312 2.25233 18.89090 -0.015911 0.001384 0.009040 1.57605 7.30234 12.70204 0.010141 0.003591 0.001106 1.27455 0.77723 16.40956 -0.004614 -0.003365 -0.001233 5.38480 8.90165 14.31718 0.019131 -0.024772 -0.024712 4.87978 5.72753 16.40956 -0.004614 -0.003365 -0.001233 1.77957 3.95136 14.31718 0.019131 -0.024772 -0.024712 2.05355 5.00545 16.82404 -0.029821 0.007661 -0.032974 4.85672 4.77235 13.72689 -0.027677 -0.013163 -0.002361 5.65879 0.05515 16.82404 -0.029821 0.007661 -0.032974 1.25148 9.72264 13.72689 -0.027677 -0.013163 -0.002361 0.54070 7.82486 15.83898 -0.027774 -0.017014 -0.011850 6.61514 1.93504 14.73280 -0.005949 -0.011439 -0.015907 4.14593 2.87456 15.83898 -0.027774 -0.017014 -0.011850 3.00991 6.88534 14.73280 -0.005949 -0.011439 -0.015907 1.16438 0.60821 20.56991 0.019631 0.011368 0.002379 1.31047 7.94239 21.92615 -0.039577 -0.006133 -0.002249 4.76962 5.55851 20.56991 0.019631 0.011368 0.002379 4.91571 2.99210 21.92615 -0.039577 -0.006133 -0.002249 1.68644 5.40818 20.77890 -0.006894 -0.011964 -0.001801 2.01186 2.71866 22.07192 -0.007464 -0.007655 -0.013915 5.29167 0.45788 20.77890 -0.006894 -0.011964 -0.001801 5.61710 7.66895 22.07192 -0.007464 -0.007655 -0.013915 3.42374 5.04545 23.14265 -0.001458 0.024382 0.014628 3.22616 3.22163 19.43653 0.004361 0.003879 -0.012427 7.02897 0.09515 23.14265 -0.001458 0.024382 0.014628 6.83140 8.17193 19.43653 0.004361 0.003879 -0.012427 0.98633 1.39126 17.11108 0.007639 -0.003529 -0.002201 5.71008 8.38334 13.47852 -0.014735 0.012353 0.021390 4.59157 6.34155 17.11108 0.007639 -0.003529 -0.002201 2.10484 3.43304 13.47852 -0.014735 0.012353 0.021390 1.93906 0.19318 16.82705 0.010868 -0.021247 0.004220 4.70827 9.59168 14.04499 -0.004627 0.002604 -0.006310 5.54430 5.14348 16.82705 0.010868 -0.021247 0.004220 1.10304 4.64139 14.04499 -0.004627 0.002604 -0.006310 1.37710 4.42089 16.42455 0.008700 0.019780 0.021050 5.73139 5.24802 13.81730 0.007454 -0.020561 -0.004744 4.98233 9.37118 16.42455 0.008700 0.019780 0.021050 2.12615 0.29773 13.81730 0.007454 -0.020561 -0.004744 1.63370 5.89085 16.80799 0.008355 -0.004742 0.004543 4.98761 3.97897 13.13632 0.012625 0.001539 0.002159 5.23894 0.94056 16.80799 0.008355 -0.004742 0.004543 1.38238 8.92927 13.13632 0.012625 0.001539 0.002159 1.49131 7.80360 15.56708 0.012881 0.010745 0.001382 6.05602 2.05116 13.85006 0.001235 -0.003380 0.005065 5.09654 2.85331 15.56708 0.012881 0.010745 0.001382 2.45079 7.00146 13.85006 0.001235 -0.003380 0.005065 0.17262 7.12142 15.18753 0.009837 0.002575 0.004779 0.23070 2.44278 14.57195 0.005236 0.010465 0.002507 3.77785 2.17112 15.18753 0.009837 0.002575 0.004779 3.83593 7.39307 14.57195 0.005236 0.010465 0.002507 0.97297 1.20434 19.76767 0.008045 0.008801 0.005906 1.21080 6.98608 21.69174 0.007840 -0.017427 -0.003465 4.57820 6.15463 19.76767 0.008045 0.008801 0.005906 4.81604 2.03579 21.69174 0.007840 -0.017427 -0.003465 1.98344 0.08167 20.33236 0.000012 0.010553 0.006549 2.10972 8.20934 21.37869 0.017566 0.003890 -0.003296 5.58868 5.03197 20.33236 0.000012 0.010553 0.006549 5.71496 3.25904 21.37869 0.017566 0.003890 -0.003296 0.88614 4.83744 20.54361 0.011948 0.001819 -0.010558 1.17516 3.04611 22.44156 -0.020709 0.007617 -0.005151 4.49137 -0.11286 20.54361 0.011948 0.001819 -0.010558 4.78039 7.99640 22.44156 -0.020709 0.007617 -0.005151 1.84073 6.00486 19.97384 0.009242 0.007959 0.005844 1.74233 1.91868 21.52740 0.001496 0.005614 0.009882 5.44596 1.05456 19.97384 0.009242 0.007959 0.005844 5.34756 6.86897 21.52740 0.001496 0.005614 0.009882 2.71388 5.50658 23.62232 0.002354 -0.020270 -0.022745 2.42087 3.10032 18.88035 0.001982 0.007255 0.015063 6.31912 0.55629 23.62232 0.002354 -0.020270 -0.022745 6.02610 8.05061 18.88035 0.001982 0.007255 0.015063 0.23147 -0.53505 23.76064 -0.000684 0.014309 0.005698 0.42402 7.86762 18.94261 0.000439 -0.016064 -0.010877 3.83670 4.41524 23.76064 -0.000684 0.014309 0.005698 4.02926 2.91733 18.94261 0.000439 -0.016064 -0.010877 ----------------------------------------------------------------------------------- total drift: 0.048986 0.016917 0.037989 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5927359581 eV energy without entropy= -504.5792642145 energy(sigma->0) = -504.58600009 d Force = 0.4063686E-03[ 0.363E-03, 0.449E-03] d Energy = 0.4377175E-03-0.313E-04 d Force =-0.3631991E+01[-0.363E+01,-0.363E+01] d Ewald =-0.3631991E+01 0.326E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1678481E-02 (-0.6134078E-01) number of electron 320.0000000 magnetization augmentation part 24.2904855 magnetization free energy = -0.499355052784E+03 energy without entropy= -0.499342375519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1496264E-02 (-0.1361581E-02) number of electron 320.0000000 magnetization augmentation part 24.2779574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5296 0.5296 free energy = -0.499356549048E+03 energy without entropy= -0.499340368158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3764568E-04 (-0.7642701E-04) number of electron 320.0000000 magnetization augmentation part 24.2972938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6049 0.9755 0.2342 free energy = -0.499356586693E+03 energy without entropy= -0.499346532763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4298985E-03 (-0.2579896E-04) number of electron 320.0000000 magnetization augmentation part 24.2875338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 1.9551 0.9669 0.2217 free energy = -0.499356156795E+03 energy without entropy= -0.499342526006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1454053E-05 (-0.1878690E-04) number of electron 320.0000000 magnetization augmentation part 24.2881284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 2.0875 0.9872 0.9872 0.2222 free energy = -0.499356155341E+03 energy without entropy= -0.499342550087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6510618E-05 (-0.1597408E-04) number of electron 320.0000000 magnetization augmentation part 24.2886606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 2.1450 1.0403 1.0403 0.2222 0.3026 free energy = -0.499356161851E+03 energy without entropy= -0.499342794588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8403691E-05 (-0.1117337E-04) number of electron 320.0000000 magnetization augmentation part 24.2887175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 2.3530 1.1974 1.1974 0.8074 0.2221 0.2548 free energy = -0.499356153448E+03 energy without entropy= -0.499342826673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2115921E-06 (-0.4738024E-06) number of electron 320.0000000 magnetization augmentation part 24.2887175 magnetization free energy = -0.499356153236E+03 energy without entropy= -0.499342798133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5375 2 -41.5375 3 -44.5161 4 -44.5161 5 -99.8188 6 -96.0070 7 -99.8188 8 -96.0070 9 -79.6096 10 -75.6991 11 -79.6096 12 -75.6992 13 -79.8198 14 -75.2990 15 -79.8198 16 -75.2989 17 -79.1521 18 -76.1536 19 -79.1521 20 -76.1537 21 -79.5011 22 -75.9414 23 -79.5011 24 -75.9414 25 -78.3390 26 -77.0418 27 -78.3390 28 -77.0418 29 -78.5833 30 -76.5321 31 -78.5833 32 -76.5321 33 -77.5025 34 -77.3484 35 -77.5025 36 -77.3484 37 -80.5394 38 -80.5699 39 -80.5394 40 -80.5699 41 -80.4381 42 -80.8182 43 -80.4381 44 -80.8182 45 -81.7242 46 -79.7901 47 -81.7242 48 -79.7901 49 -42.2604 50 -39.4881 51 -42.2604 52 -39.4880 53 -42.0799 54 -40.2263 55 -42.0799 56 -40.2263 57 -42.3147 58 -39.7788 59 -42.3147 60 -39.7788 61 -42.3018 62 -39.7293 63 -42.3018 64 -39.7293 65 -41.1999 66 -39.5992 67 -41.1998 68 -39.5993 69 -40.1964 70 -41.1006 71 -40.1964 72 -41.1006 73 -43.3422 74 -44.1113 75 -43.3422 76 -44.1113 77 -43.7848 78 -43.7644 79 -43.7848 80 -43.7644 81 -43.4756 82 -44.9332 83 -43.4756 84 -44.9332 85 -43.3796 86 -43.8025 87 -43.3796 88 -43.8025 89 -45.6028 90 -43.1693 91 -45.6028 92 -43.1693 93 -45.4597 94 -43.0644 95 -45.4597 96 -43.0644 E-fermi : -1.8270 XC(G=0): -4.3187 alpha+bet : -3.1374 Fermi energy: -1.8270407235 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2675 2.00000 2 -28.2505 2.00000 3 -26.3997 2.00000 4 -26.3928 2.00000 5 -25.6022 2.00000 6 -25.5617 2.00000 7 -25.3524 2.00000 8 -25.3262 2.00000 9 -25.1884 2.00000 10 -25.0244 2.00000 11 -24.8985 2.00000 12 -24.8932 2.00000 13 -24.4533 2.00000 14 -24.4471 2.00000 15 -24.4285 2.00000 16 -24.4083 2.00000 17 -24.1138 2.00000 18 -24.1051 2.00000 19 -24.0900 2.00000 20 -24.0747 2.00000 21 -23.9120 2.00000 22 -23.7954 2.00000 23 -23.3334 2.00000 24 -23.3191 2.00000 25 -23.0928 2.00000 26 -23.0783 2.00000 27 -22.1792 2.00000 28 -22.1755 2.00000 29 -21.8127 2.00000 30 -21.8116 2.00000 31 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2.00000 82 -9.4936 2.00000 83 -9.4127 2.00000 84 -9.3972 2.00000 85 -9.1448 2.00000 86 -8.6632 2.00000 87 -8.6504 2.00000 88 -8.4797 2.00000 89 -8.4737 2.00000 90 -8.3625 2.00000 91 -8.3046 2.00000 92 -8.2626 2.00000 93 -8.2034 2.00000 94 -8.1705 2.00000 95 -8.1336 2.00000 96 -8.1116 2.00000 97 -7.9643 2.00000 98 -7.9602 2.00000 99 -7.8654 2.00000 100 -7.7891 2.00000 101 -7.7743 2.00000 102 -7.7400 2.00000 103 -7.6991 2.00000 104 -7.6935 2.00000 105 -7.6267 2.00000 106 -7.6095 2.00000 107 -7.6078 2.00000 108 -7.5493 2.00000 109 -7.5262 2.00000 110 -7.4761 2.00000 111 -7.4705 2.00000 112 -7.4493 2.00000 113 -7.4194 2.00000 114 -7.2123 2.00000 115 -7.0978 2.00000 116 -6.9455 2.00000 117 -6.7682 2.00000 118 -6.7377 2.00000 119 -6.7019 2.00000 120 -6.6738 2.00000 121 -6.6225 2.00000 122 -6.5839 2.00000 123 -6.4975 2.00000 124 -6.4141 2.00000 125 -6.2584 2.00000 126 -6.0639 2.00000 127 -6.0080 2.00000 128 -5.9487 2.00000 129 -5.8765 2.00000 130 -5.8758 2.00000 131 -5.8378 2.00000 132 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(eV/Angst) ----------------------------------------------------------------------------------- -0.13795 -0.09930 15.12535 0.015015 0.009894 0.004838 3.46728 4.85100 15.12535 0.015015 0.009894 0.004838 6.90472 9.10999 21.18926 -0.011427 -0.003835 -0.001001 3.29949 4.15969 21.18926 -0.011427 -0.003835 -0.001001 3.15419 8.13796 18.86948 0.006986 0.007192 0.042175 3.84569 1.64129 12.60630 0.005521 0.033050 -0.041064 6.75943 3.18767 18.86948 0.006986 0.007192 0.042175 0.24046 6.59158 12.60630 0.005521 0.033050 -0.041064 0.80133 2.38575 18.71285 0.017601 -0.017339 0.000663 6.38853 7.59692 12.38514 0.004372 -0.026715 0.002343 4.40656 7.33605 18.71285 0.017601 -0.017339 0.000663 2.78330 2.64663 12.38514 0.004372 -0.026715 0.002343 3.21837 8.79771 20.27586 0.001710 0.007490 -0.003867 3.86414 0.56312 11.65045 -0.009806 -0.030607 -0.001180 6.82360 3.84742 20.27586 0.001710 0.007490 -0.003867 0.25891 5.51342 11.65045 -0.009806 -0.030607 -0.001180 3.04716 9.17480 17.87116 -0.025622 0.040299 -0.005654 3.61633 1.03367 14.03804 -0.002344 -0.003567 0.027650 6.65239 4.22451 17.87116 -0.025622 0.040299 -0.005654 0.01110 5.98396 14.03804 -0.002344 -0.003567 0.027650 1.99911 7.20237 18.89243 -0.021295 0.008227 0.005966 5.18000 2.35149 12.70179 0.015893 0.008588 0.006293 5.60435 2.25208 18.89243 -0.021295 0.008227 0.005966 1.57477 7.30178 12.70179 0.015893 0.008588 0.006293 1.27384 0.77613 16.41068 -0.006938 0.001006 0.004789 5.38552 8.90141 14.31647 0.012440 -0.022139 -0.029069 4.87907 5.72642 16.41068 -0.006938 0.001006 0.004789 1.78028 3.95111 14.31647 0.012440 -0.022139 -0.029069 2.05145 5.00741 16.82331 -0.014656 0.000472 -0.040404 4.85725 4.77127 13.72717 -0.027673 0.005929 0.022360 5.65669 0.05712 16.82331 -0.014656 0.000472 -0.040404 1.25201 9.72157 13.72717 -0.027673 0.005929 0.022360 0.54000 7.82440 15.83936 -0.026767 -0.021220 -0.015539 6.61537 1.93484 14.73281 0.006695 0.008785 -0.033169 4.14524 2.87411 15.83936 -0.026767 -0.021220 -0.015539 3.01013 6.88513 14.73281 0.006695 0.008785 -0.033169 1.16504 0.60983 20.57032 0.029253 -0.007871 0.009725 1.31051 7.94241 21.92429 -0.042629 0.000047 0.013213 4.77028 5.56012 20.57032 0.029253 -0.007871 0.009725 4.91574 2.99212 21.92429 -0.042629 0.000047 0.013213 1.68733 5.40740 20.77888 -0.005214 -0.008869 0.009910 2.01269 2.71916 22.07157 -0.013194 -0.004192 -0.012472 5.29256 0.45711 20.77888 -0.005214 -0.008869 0.009910 5.61793 7.66946 22.07157 -0.013194 -0.004192 -0.012472 3.42443 5.04585 23.14262 0.020354 0.004323 0.003225 3.22648 3.22254 19.43613 -0.010407 0.008543 -0.008452 7.02967 0.09556 23.14262 0.020354 0.004323 0.003225 6.83172 8.17283 19.43613 -0.010407 0.008543 -0.008452 0.98615 1.39009 17.11253 0.006492 -0.003286 -0.004671 5.70975 8.38265 13.47758 -0.009646 0.012445 0.023804 4.59139 6.34039 17.11253 0.006492 -0.003286 -0.004671 2.10452 3.43235 13.47758 -0.009646 0.012445 0.023804 1.93845 0.19211 16.82787 0.014197 -0.024213 0.005229 4.70867 9.59100 14.04416 -0.002260 0.001955 -0.003124 5.54368 5.14240 16.82787 0.014197 -0.024213 0.005229 1.10343 4.64070 14.04416 -0.002260 0.001955 -0.003124 1.37644 4.42098 16.42439 0.003607 0.020278 0.020004 5.73195 5.24727 13.81834 -0.000937 -0.027731 -0.008025 4.98168 9.37127 16.42439 0.003607 0.020278 0.020004 2.12671 0.29697 13.81834 -0.000937 -0.027731 -0.008025 1.63146 5.89269 16.80336 0.004475 -0.005040 0.005518 4.98792 3.97778 13.13736 0.015714 -0.011048 -0.009138 5.23669 0.94239 16.80336 0.004475 -0.005040 0.005518 1.38269 8.92808 13.13736 0.015714 -0.011048 -0.009138 1.49067 7.80443 15.56729 0.007532 0.009383 0.001483 6.05569 2.05144 13.84992 0.002441 -0.008360 0.011926 5.09591 2.85413 15.56729 0.007532 0.009383 0.001483 2.45045 7.00174 13.84992 0.002441 -0.008360 0.011926 0.17215 7.12117 15.18689 0.014360 0.007409 0.010486 0.23104 2.44315 14.57098 -0.013455 -0.003109 0.009140 3.77739 2.17087 15.18689 0.014360 0.007409 0.010486 3.83627 7.39344 14.57098 -0.013455 -0.003109 0.009140 0.97284 1.20453 19.76755 0.009553 0.015841 0.001425 1.21134 6.98627 21.68991 0.009004 -0.024183 -0.006012 4.57808 6.15482 19.76755 0.009553 0.015841 0.001425 4.81657 2.03597 21.68991 0.009004 -0.024183 -0.006012 1.98376 0.08218 20.33280 -0.006339 0.018635 0.008250 2.11012 8.21044 21.37828 0.025170 0.000864 -0.009190 5.58899 5.03248 20.33280 -0.006339 0.018635 0.008250 5.71535 3.26015 21.37828 0.025170 0.000864 -0.009190 0.88675 4.83729 20.54407 0.006837 -0.003929 -0.011387 1.17554 3.04789 22.43956 -0.013808 0.000841 -0.010987 4.49198 -0.11301 20.54407 0.006837 -0.003929 -0.011387 4.78078 7.99819 22.43956 -0.013808 0.000841 -0.010987 1.84122 6.00422 19.97437 0.013360 0.014948 -0.005123 1.74370 1.91909 21.52645 -0.001623 0.011833 0.015863 5.44646 1.05393 19.97437 0.013360 0.014948 -0.005123 5.34893 6.86939 21.52645 -0.001623 0.011833 0.015863 2.71426 5.50686 23.62081 -0.016839 -0.008274 -0.008581 2.42050 3.10014 18.88081 0.008621 0.007897 0.018773 6.31950 0.55656 23.62081 -0.016839 -0.008274 -0.008581 6.02574 8.05043 18.88081 0.008621 0.007897 0.018773 0.22978 -0.53646 23.76056 -0.004380 0.020027 0.002749 0.42387 7.86740 18.94293 0.010058 -0.020670 -0.019690 3.83502 4.41383 23.76056 -0.004380 0.020027 0.002749 4.02911 2.91711 18.94293 0.010058 -0.020670 -0.019690 ----------------------------------------------------------------------------------- total drift: 0.053956 0.032748 0.019754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5931986116 eV energy without entropy= -504.5798435081 energy(sigma->0) = -504.58652106 d Force = 0.4575681E-03[ 0.188E-03, 0.727E-03] d Energy = 0.4626535E-03-0.509E-05 d Force =-0.7254013E+01[-0.725E+01,-0.726E+01] d Ewald =-0.7254013E+01-0.280E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4588495E-03 (-0.7504630E-02) number of electron 319.9999999 magnetization augmentation part 24.2898560 magnetization free energy = -0.499355694598E+03 energy without entropy= -0.499342604938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1892174E-03 (-0.1680651E-03) number of electron 319.9999999 magnetization augmentation part 24.2852115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5078 0.5078 free energy = -0.499355883816E+03 energy without entropy= -0.499341429967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4213114E-05 (-0.9726785E-05) number of electron 319.9999999 magnetization augmentation part 24.2852115 magnetization free energy = -0.499355879603E+03 energy without entropy= -0.499343633152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5386 2 -41.5386 3 -44.5147 4 -44.5147 5 -99.8191 6 -96.0102 7 -99.8191 8 -96.0103 9 -79.6095 10 -75.7036 11 -79.6095 12 -75.7035 13 -79.8205 14 -75.3059 15 -79.8205 16 -75.3061 17 -79.1528 18 -76.1574 19 -79.1528 20 -76.1574 21 -79.4996 22 -75.9425 23 -79.4996 24 -75.9427 25 -78.3401 26 -77.0429 27 -78.3401 28 -77.0429 29 -78.5827 30 -76.5328 31 -78.5827 32 -76.5328 33 -77.5034 34 -77.3490 35 -77.5034 36 -77.3490 37 -80.5392 38 -80.5685 39 -80.5392 40 -80.5685 41 -80.4376 42 -80.8156 43 -80.4376 44 -80.8156 45 -81.7224 46 -79.7895 47 -81.7224 48 -79.7895 49 -42.2612 50 -39.4895 51 -42.2612 52 -39.4895 53 -42.0818 54 -40.2279 55 -42.0818 56 -40.2279 57 -42.3160 58 -39.7792 59 -42.3160 60 -39.7792 61 -42.3038 62 -39.7325 63 -42.3038 64 -39.7325 65 -41.2001 66 -39.5985 67 -41.2001 68 -39.5986 69 -40.1962 70 -41.0992 71 -40.1962 72 -41.0992 73 -43.3432 74 -44.1112 75 -43.3432 76 -44.1112 77 -43.7832 78 -43.7647 79 -43.7832 80 -43.7647 81 -43.4758 82 -44.9294 83 -43.4758 84 -44.9294 85 -43.3805 86 -43.7995 87 -43.3805 88 -43.7995 89 -45.6031 90 -43.1678 91 -45.6031 92 -43.1678 93 -45.4572 94 -43.0659 95 -45.4572 96 -43.0659 E-fermi : -1.8289 XC(G=0): -4.3142 alpha+bet : -3.1374 Fermi energy: -1.8288959793 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2688 2.00000 2 -28.2519 2.00000 3 -26.3986 2.00000 4 -26.3916 2.00000 5 -25.6003 2.00000 6 -25.5593 2.00000 7 -25.3521 2.00000 8 -25.3254 2.00000 9 -25.1882 2.00000 10 -25.0236 2.00000 11 -24.8986 2.00000 12 -24.8928 2.00000 13 -24.4532 2.00000 14 -24.4470 2.00000 15 -24.4335 2.00000 16 -24.4133 2.00000 17 -24.1153 2.00000 18 -24.1055 2.00000 19 -24.0910 2.00000 20 -24.0747 2.00000 21 -23.9123 2.00000 22 -23.7954 2.00000 23 -23.3340 2.00000 24 -23.3197 2.00000 25 -23.0943 2.00000 26 -23.0798 2.00000 27 -22.1793 2.00000 28 -22.1755 2.00000 29 -21.8124 2.00000 30 -21.8112 2.00000 31 -21.5718 2.00000 32 -21.4859 2.00000 33 -21.2193 2.00000 34 -21.1232 2.00000 35 -20.3437 2.00000 36 -20.3040 2.00000 37 -20.2724 2.00000 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2.00000 89 -8.4729 2.00000 90 -8.3622 2.00000 91 -8.3042 2.00000 92 -8.2631 2.00000 93 -8.2035 2.00000 94 -8.1710 2.00000 95 -8.1343 2.00000 96 -8.1128 2.00000 97 -7.9638 2.00000 98 -7.9599 2.00000 99 -7.8651 2.00000 100 -7.7895 2.00000 101 -7.7744 2.00000 102 -7.7399 2.00000 103 -7.6995 2.00000 104 -7.6932 2.00000 105 -7.6264 2.00000 106 -7.6086 2.00000 107 -7.6080 2.00000 108 -7.5483 2.00000 109 -7.5256 2.00000 110 -7.4762 2.00000 111 -7.4699 2.00000 112 -7.4499 2.00000 113 -7.4193 2.00000 114 -7.2134 2.00000 115 -7.0997 2.00000 116 -6.9467 2.00000 117 -6.7706 2.00000 118 -6.7390 2.00000 119 -6.7031 2.00000 120 -6.6748 2.00000 121 -6.6233 2.00000 122 -6.5834 2.00000 123 -6.4983 2.00000 124 -6.4157 2.00000 125 -6.2602 2.00000 126 -6.0641 2.00000 127 -6.0092 2.00000 128 -5.9484 2.00000 129 -5.8768 2.00000 130 -5.8763 2.00000 131 -5.8380 2.00000 132 -5.7583 2.00000 133 -5.4007 2.00000 134 -5.3305 2.00000 135 -5.2320 2.00000 136 -5.1939 2.00000 137 -5.0080 2.00000 138 -4.9479 2.00000 139 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3.8086 0.00000 191 3.8153 0.00000 192 4.0262 0.00000 193 4.0650 0.00000 194 4.1676 0.00000 195 4.2144 0.00000 196 4.2526 0.00000 197 4.3293 0.00000 198 4.3819 0.00000 199 4.5090 0.00000 200 4.5535 0.00000 201 4.6368 0.00000 202 4.7379 0.00000 203 4.9278 0.00000 204 4.9332 0.00000 205 4.9869 0.00000 206 5.0390 0.00000 207 5.1242 0.00000 208 5.2442 0.00000 209 5.3466 0.00000 210 5.3557 0.00000 211 5.4006 0.00000 212 5.4216 0.00000 213 5.4834 0.00000 214 5.6113 0.00000 215 5.6290 0.00000 216 5.6511 0.00000 217 5.7198 0.00000 218 5.7306 0.00000 219 5.7968 0.00000 220 5.8768 0.00000 221 5.8792 0.00000 222 5.9533 0.00000 223 5.9756 0.00000 224 6.0387 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2624 2.00000 2 -28.2539 2.00000 3 -26.3967 2.00000 4 -26.3932 2.00000 5 -25.5905 2.00000 6 -25.5700 2.00000 7 -25.3476 2.00000 8 -25.3345 2.00000 9 -25.1489 2.00000 10 -25.0624 2.00000 11 -24.9126 2.00000 12 -24.9086 2.00000 13 -24.5046 2.00000 14 -24.4964 2.00000 15 -24.4278 2.00000 16 -24.4177 2.00000 17 -24.1570 2.00000 18 -24.1510 2.00000 19 -23.9951 2.00000 20 -23.9696 2.00000 21 -23.8696 2.00000 22 -23.7972 2.00000 23 -23.3339 2.00000 24 -23.3268 2.00000 25 -23.0890 2.00000 26 -23.0815 2.00000 27 -22.1760 2.00000 28 -22.1738 2.00000 29 -21.8378 2.00000 30 -21.8366 2.00000 31 -21.5297 2.00000 32 -21.4856 2.00000 33 -21.1904 2.00000 34 -21.1455 2.00000 35 -20.3252 2.00000 36 -20.3029 2.00000 37 -20.2822 2.00000 38 -20.2670 2.00000 39 -20.0910 2.00000 40 -20.0478 2.00000 41 -14.5868 2.00000 42 -14.4031 2.00000 43 -14.3049 2.00000 44 -14.2981 2.00000 45 -13.6092 2.00000 46 -13.5162 2.00000 47 -13.2779 2.00000 48 -13.2286 2.00000 49 -12.9575 2.00000 50 -12.9560 2.00000 51 -12.8543 2.00000 52 -12.7423 2.00000 53 -12.4946 2.00000 54 -12.3260 2.00000 55 -11.8041 2.00000 56 -11.7601 2.00000 57 -11.4568 2.00000 58 -11.4284 2.00000 59 -11.2232 2.00000 60 -11.1925 2.00000 61 -11.1278 2.00000 62 -11.0831 2.00000 63 -10.9860 2.00000 64 -10.9123 2.00000 65 -10.8099 2.00000 66 -10.7152 2.00000 67 -10.6533 2.00000 68 -10.5746 2.00000 69 -10.4556 2.00000 70 -10.3844 2.00000 71 -10.1205 2.00000 72 -10.0158 2.00000 73 -9.9706 2.00000 74 -9.9534 2.00000 75 -9.9318 2.00000 76 -9.8759 2.00000 77 -9.7691 2.00000 78 -9.7528 2.00000 79 -9.7097 2.00000 80 -9.6664 2.00000 81 -9.5159 2.00000 82 -9.4560 2.00000 83 -9.4236 2.00000 84 -9.3582 2.00000 85 -9.1131 2.00000 86 -8.8256 2.00000 87 -8.6169 2.00000 88 -8.5036 2.00000 89 -8.4681 2.00000 90 -8.3826 2.00000 91 -8.3214 2.00000 92 -8.2856 2.00000 93 -8.1846 2.00000 94 -8.1719 2.00000 95 -8.0780 2.00000 96 -8.0599 2.00000 97 -7.9370 2.00000 98 -7.9282 2.00000 99 -7.9153 2.00000 100 -7.8818 2.00000 101 -7.8203 2.00000 102 -7.7953 2.00000 103 -7.7503 2.00000 104 -7.7108 2.00000 105 -7.6970 2.00000 106 -7.5869 2.00000 107 -7.5826 2.00000 108 -7.5521 2.00000 109 -7.5150 2.00000 110 -7.5049 2.00000 111 -7.4382 2.00000 112 -7.4371 2.00000 113 -7.3776 2.00000 114 -7.3255 2.00000 115 -7.0114 2.00000 116 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4.41334 23.76053 -0.007673 0.025161 -0.003095 4.02906 2.91703 18.94305 0.013359 -0.022367 -0.022954 ----------------------------------------------------------------------------------- total drift: 0.059274 0.045938 0.061446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5932878217 eV energy without entropy= -504.5810413713 energy(sigma->0) = -504.58716460 d Force = 0.5879653E-04[ 0.518E-04, 0.658E-04] d Energy = 0.8921005E-04-0.304E-04 d Force =-0.2532310E+01[-0.253E+01,-0.253E+01] d Ewald =-0.2532310E+01 0.313E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6494974E-03 (-0.4217187E-01) number of electron 319.9999998 magnetization augmentation part 24.2915420 magnetization free energy = -0.499355234318E+03 energy without entropy= -0.499342549083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1006442E-02 (-0.9184411E-03) number of electron 319.9999998 magnetization augmentation part 24.2818658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6600 0.6600 free energy = -0.499356240760E+03 energy without entropy= -0.499340625248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2831748E-03 (-0.6841307E-04) number of electron 319.9999998 magnetization augmentation part 24.3005553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6323 1.0311 0.2335 free energy = -0.499356523935E+03 energy without entropy= -0.499347096899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5579565E-03 (-0.2496637E-04) number of electron 319.9999998 magnetization augmentation part 24.2899013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 2.0070 1.0192 0.2304 free energy = -0.499355965978E+03 energy without entropy= -0.499342699141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3440935E-05 (-0.1797650E-04) number of electron 319.9999998 magnetization augmentation part 24.2890915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 2.0939 0.2316 0.7818 1.0303 free energy = -0.499355969419E+03 energy without entropy= -0.499342359439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4801808E-05 (-0.2104542E-04) number of electron 319.9999998 magnetization augmentation part 24.2896896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 2.1272 1.0351 1.0351 0.2312 0.2669 free energy = -0.499355974221E+03 energy without entropy= -0.499342580667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9844789E-05 (-0.9266530E-05) number of electron 319.9999998 magnetization augmentation part 24.2896896 magnetization free energy = -0.499355964376E+03 energy without entropy= -0.499342686581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5368 2 -41.5368 3 -44.5144 4 -44.5144 5 -99.8221 6 -96.0034 7 -99.8221 8 -96.0030 9 -79.6124 10 -75.7000 11 -79.6124 12 -75.7003 13 -79.8293 14 -75.2993 15 -79.8293 16 -75.2989 17 -79.1508 18 -76.1430 19 -79.1508 20 -76.1430 21 -79.5024 22 -75.9374 23 -79.5024 24 -75.9371 25 -78.3409 26 -77.0403 27 -78.3409 28 -77.0403 29 -78.5821 30 -76.5276 31 -78.5821 32 -76.5276 33 -77.5002 34 -77.3490 35 -77.5002 36 -77.3490 37 -80.5422 38 -80.5695 39 -80.5422 40 -80.5695 41 -80.4399 42 -80.8167 43 -80.4399 44 -80.8167 45 -81.7258 46 -79.7894 47 -81.7258 48 -79.7894 49 -42.2649 50 -39.4940 51 -42.2649 52 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5.44720 1.05349 19.97481 0.014874 0.013403 -0.005268 5.35036 6.87004 21.52569 -0.007599 0.005526 0.013238 2.71442 5.50704 23.61907 -0.025061 -0.002942 -0.002427 2.42027 3.10006 18.88159 -0.000083 0.006147 0.009935 6.31965 0.55674 23.61907 -0.025061 -0.002942 -0.002427 6.02550 8.05035 18.88159 -0.000083 0.006147 0.009935 0.22786 -0.53762 23.76043 0.003152 0.009163 0.014576 0.42391 7.86685 18.94295 0.001952 -0.017353 -0.017170 3.83309 4.41268 23.76043 0.003152 0.009163 0.014576 4.02915 2.91655 18.94295 0.001952 -0.017353 -0.017170 ----------------------------------------------------------------------------------- total drift: 0.049359 0.046681 0.047131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5941533025 eV energy without entropy= -504.5808755070 energy(sigma->0) = -504.58751440 d Force = 0.9480191E-03[ 0.560E-03, 0.134E-02] d Energy = 0.8654808E-03 0.825E-04 d Force =-0.2728069E+01[-0.272E+01,-0.273E+01] d Ewald =-0.2728069E+01-0.236E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000865 1 .order -0.000948 -0.001336 -0.000560 (g-gl).g = 0.328E-02 g.g = 0.413E-02 gl.gl = 0.473E-02 g(Force) = 0.413E-02 g(Stress)= 0.000E+00 ortho = 0.522E-03 gamma = 0.69353 trial = 0.29752 opt step = 0.51218 (harmonic = 0.51218) maximal distance =0.00290921 next E = -504.594438 (d E = -0.00115) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7361248E-03 (-0.2205399E-01) number of electron 319.9999997 magnetization augmentation part 24.2920655 magnetization free energy = -0.499355238096E+03 energy without entropy= -0.499342532253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5894401E-03 (-0.4947957E-03) number of electron 319.9999997 magnetization augmentation part 24.2834574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5785 0.5785 free energy = -0.499355827537E+03 energy without entropy= -0.499340513288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7187062E-04 (-0.3836125E-04) number of electron 319.9999997 magnetization augmentation part 24.2979065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6081 0.9934 0.2229 free energy = -0.499355899407E+03 energy without entropy= -0.499345273953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2634096E-03 (-0.1179314E-04) number of electron 319.9999997 magnetization augmentation part 24.2905272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 1.9223 1.0264 0.2221 free energy = -0.499355635998E+03 energy without entropy= -0.499342407000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9076684E-06 (-0.7451928E-05) number of electron 319.9999997 magnetization augmentation part 24.2905272 magnetization free energy = -0.499355635090E+03 energy without entropy= -0.499342184663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5355 2 -41.5355 3 -44.5139 4 -44.5139 5 -99.8247 6 -96.0003 7 -99.8247 8 -96.0005 9 -79.6144 10 -75.7002 11 -79.6144 12 -75.6998 13 -79.8354 14 -75.2966 15 -79.8354 16 -75.2972 17 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----------------------------------------------------------------------------------- total drift: 0.058901 0.043787 0.036355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5943863018 eV energy without entropy= -504.5809358745 energy(sigma->0) = -504.58766109 d Force = 0.2006089E-03[-0.281E-05, 0.404E-03] d Energy = 0.2329993E-03-0.324E-04 d Force =-0.1963654E+01[-0.196E+01,-0.197E+01] d Ewald =-0.1963652E+01-0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8002870E-03 (-0.4770728E-01) number of electron 319.9999995 magnetization augmentation part 24.2858598 magnetization free energy = -0.499354835710E+03 energy without entropy= -0.499340739294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1331140E-02 (-0.1103710E-02) number of electron 319.9999996 magnetization augmentation part 24.2990321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 0.6384 free energy = -0.499356166851E+03 energy without entropy= -0.499346311531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2867199E-03 (-0.1238869E-03) number of electron 319.9999995 magnetization augmentation part 24.2743801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.0307 0.2387 free energy = -0.499356453571E+03 energy without entropy= -0.499339084463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7408384E-03 (-0.4044737E-04) number of electron 319.9999996 magnetization augmentation part 24.2921565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 1.9340 0.9525 0.2086 free energy = -0.499355712732E+03 energy without entropy= -0.499343662538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2613382E-04 (-0.3380757E-04) number of electron 319.9999995 magnetization augmentation part 24.2876160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 2.0616 0.9593 0.4077 0.2063 free energy = -0.499355686598E+03 energy without entropy= -0.499342071834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1328280E-04 (-0.5746969E-04) number of electron 319.9999995 magnetization augmentation part 24.2883848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 2.2004 0.8973 0.8973 0.2066 0.2507 free energy = -0.499355673316E+03 energy without entropy= -0.499342261813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1076014E-04 (-0.7531663E-05) number of electron 319.9999995 magnetization augmentation part 24.2889310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 2.5566 1.0595 1.0595 0.8762 0.2069 0.2522 free energy = -0.499355662555E+03 energy without entropy= -0.499342432853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1759763E-06 (-0.4288634E-06) number of electron 319.9999995 magnetization augmentation part 24.2889310 magnetization free energy = -0.499355662731E+03 energy without entropy= -0.499342403243E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5391 2 -41.5391 3 -44.5103 4 -44.5103 5 -99.8308 6 -96.0027 7 -99.8308 8 -96.0025 9 -79.6199 10 -75.7017 11 -79.6199 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-0.010938 3.46721 4.85262 15.12701 0.001318 -0.003117 -0.010938 6.90700 9.11031 21.18932 -0.011730 -0.005560 -0.004246 3.30177 4.16001 21.18932 -0.011730 -0.005560 -0.004246 3.15510 8.13982 18.87381 -0.005135 -0.016554 -0.008180 3.84437 1.64034 12.60602 0.017452 -0.066538 -0.009638 6.76034 3.18953 18.87381 -0.005135 -0.016554 -0.008180 0.23913 6.59064 12.60602 0.017452 -0.066538 -0.009638 0.80303 2.38756 18.71557 -0.011962 0.002385 -0.002779 6.38578 7.59213 12.38398 -0.012808 -0.000310 -0.016883 4.40827 7.33786 18.71557 -0.011962 0.002385 -0.002779 2.78054 2.64183 12.38398 -0.012808 -0.000310 -0.016883 3.21968 8.79935 20.27963 0.007428 0.004146 0.010538 3.86453 0.55813 11.65360 -0.007864 0.003075 0.009314 6.82492 3.84905 20.27963 0.007428 0.004146 0.010538 0.25929 5.50843 11.65360 -0.007864 0.003075 0.009314 3.04586 9.17777 17.87599 -0.013263 0.013990 0.021093 3.61607 1.03376 14.04048 0.000845 0.001990 -0.004104 6.65110 4.22747 17.87599 -0.013263 0.013990 0.021093 0.01084 5.98405 14.04048 0.000845 0.001990 -0.004104 2.00061 7.20256 18.89638 -0.003877 0.032038 0.012547 5.17793 2.35086 12.70159 0.019857 0.022700 -0.004747 5.60585 2.25226 18.89638 -0.003877 0.032038 0.012547 1.57270 7.30116 12.70159 0.019857 0.022700 -0.004747 1.27225 0.77334 16.41367 0.012009 -0.014320 0.007888 5.38739 8.90000 14.31369 -0.015225 0.017910 0.019598 4.87748 5.72363 16.41367 0.012009 -0.014320 0.007888 1.78215 3.94971 14.31369 -0.015225 0.017910 0.019598 2.04675 5.01239 16.81985 0.027971 0.007316 -0.025022 4.85719 4.76910 13.72913 0.002880 -0.021061 0.001644 5.65198 0.06209 16.81985 0.027971 0.007316 -0.025022 1.25196 9.71939 13.72913 0.002880 -0.021061 0.001644 0.53770 7.82260 15.83964 0.010233 0.013934 0.013134 6.61619 1.93511 14.73086 -0.008876 -0.004062 -0.005260 4.14293 2.87231 15.83964 0.010233 0.013934 0.013134 3.01095 6.88541 14.73086 -0.008876 -0.004062 -0.005260 1.16772 0.61286 20.57180 -0.020395 0.002304 -0.000385 1.30896 7.94251 21.92056 0.013409 -0.014113 -0.013968 4.77295 5.56315 20.57180 -0.020395 0.002304 -0.000385 4.91419 2.99222 21.92056 0.013409 -0.014113 -0.013968 1.68936 5.40548 20.77956 0.005687 0.020813 -0.004754 2.01387 2.72046 22.07046 0.001243 0.016177 0.005120 5.29459 0.45518 20.77956 0.005687 0.020813 -0.004754 5.61911 7.67075 22.07046 0.001243 0.016177 0.005120 3.42734 5.04698 23.14235 0.000218 0.019795 -0.001836 3.22718 3.22516 19.43498 0.025371 0.002713 -0.004331 7.03258 0.09668 23.14235 0.000218 0.019795 -0.001836 6.83242 8.17545 19.43498 0.025371 0.002713 -0.004331 0.98598 1.38743 17.11571 0.004200 0.001925 0.000705 5.70877 8.38160 13.47642 0.007081 -0.005162 -0.010360 4.59122 6.33772 17.11571 0.004200 0.001925 0.000705 2.10354 3.43130 13.47642 0.007081 -0.005162 -0.010360 1.93757 0.18854 16.82986 -0.002136 -0.007344 -0.003552 4.70962 9.58943 14.04222 0.005565 -0.002714 0.000776 5.54280 5.13884 16.82986 -0.002136 -0.007344 -0.003552 1.10439 4.63913 14.04222 0.005565 -0.002714 0.000776 1.37434 4.42184 16.42473 -0.024231 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21.68538 0.007685 0.003026 0.001304 1.98435 0.08441 20.33414 0.024590 0.006980 -0.001659 2.11182 8.21272 21.37712 -0.024438 -0.017083 0.021306 5.58958 5.03470 20.33414 0.024590 0.006980 -0.001659 5.71705 3.26242 21.37712 -0.024438 -0.017083 0.021306 0.88836 4.83654 20.54446 0.003063 -0.007660 -0.007360 1.17591 3.05175 22.43409 -0.018486 -0.003458 -0.012818 4.49359 -0.11376 20.54446 0.003063 -0.007660 -0.007360 4.78114 8.00205 22.43409 -0.018486 -0.003458 -0.012818 1.84316 6.00359 19.97521 0.013795 0.005098 0.005905 1.74655 1.92059 21.52512 -0.012555 -0.003933 0.009017 5.44840 1.05330 19.97521 0.013795 0.005098 0.005905 5.35178 6.87088 21.52512 -0.012555 -0.003933 0.009017 2.71400 5.50716 23.61703 -0.009650 -0.011605 -0.013654 2.41995 3.10011 18.88268 -0.001351 0.005358 0.006317 6.31924 0.55687 23.61703 -0.009650 -0.011605 -0.013654 6.02519 8.05040 18.88268 -0.001351 0.005358 0.006317 0.22577 -0.53874 23.76066 0.006371 0.006345 0.016428 0.42395 7.86581 18.94257 -0.006922 -0.011069 -0.011267 3.83101 4.41155 23.76066 0.006371 0.006345 0.016428 4.02919 2.91551 18.94257 -0.006922 -0.011069 -0.011267 ----------------------------------------------------------------------------------- total drift: 0.050547 0.025529 0.056947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5953411603 eV energy without entropy= -504.5820816714 energy(sigma->0) = -504.58871142 d Force = 0.9196704E-03[ 0.584E-03, 0.125E-02] d Energy = 0.9548585E-03-0.352E-04 d Force = 0.3081558E+00[ 0.311E+00, 0.305E+00] d Ewald = 0.3081574E+00-0.158E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000955 1 .order -0.000920 -0.001255 -0.000584 (g-gl).g = 0.346E-02 g.g = 0.370E-02 gl.gl = 0.413E-02 g(Force) = 0.370E-02 g(Stress)= 0.000E+00 ortho =-0.131E-04 gamma = 0.83804 trial = 0.34045 opt step = 0.63720 (harmonic = 0.63720) maximal distance =0.00353470 next E = -504.595561 (d E = -0.00117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1214043E-02 (-0.3621834E-01) number of electron 319.9999994 magnetization augmentation part 24.2848349 magnetization free energy = -0.499354448513E+03 energy without entropy= -0.499340494273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9915728E-03 (-0.8227593E-03) number of electron 319.9999994 magnetization augmentation part 24.2961671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6456 0.6456 free energy = -0.499355440086E+03 energy without entropy= -0.499345104717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2592206E-03 (-0.8120990E-04) number of electron 319.9999994 magnetization augmentation part 24.2746113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6321 1.0282 0.2360 free energy = -0.499355699306E+03 energy without entropy= -0.499338754285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5913245E-03 (-0.2936379E-04) number of electron 319.9999994 magnetization augmentation part 24.2900529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 2.0119 0.9628 0.2078 free energy = -0.499355107982E+03 energy without entropy= -0.499342831493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2971910E-04 (-0.1467049E-04) number of electron 319.9999994 magnetization augmentation part 24.2864802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 2.1442 0.9448 0.8637 0.2065 free energy = -0.499355078263E+03 energy without entropy= -0.499341580873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2237648E-05 (-0.2118674E-05) number of electron 319.9999994 magnetization augmentation part 24.2864802 magnetization free energy = -0.499355076025E+03 energy without entropy= -0.499341852383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge 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-0.09723 15.12737 -0.004225 -0.006198 -0.013685 3.46730 4.85307 15.12737 -0.004225 -0.006198 -0.013685 6.90745 9.11034 21.18927 -0.009343 -0.004915 -0.003354 3.30221 4.16005 21.18927 -0.009343 -0.004915 -0.003354 3.15531 8.14052 18.87462 -0.006294 -0.047857 0.021920 3.84444 1.64027 12.60639 -0.003368 -0.132151 -0.062250 6.76054 3.19023 18.87462 -0.006294 -0.047857 0.021920 0.23921 6.59057 12.60639 -0.003368 -0.132151 -0.062250 0.80359 2.38787 18.71632 -0.031033 0.019030 -0.005511 6.38483 7.59083 12.38348 -0.002801 -0.004299 -0.013781 4.40883 7.33816 18.71632 -0.031033 0.019030 -0.005511 2.77960 2.64054 12.38348 -0.002801 -0.004299 -0.013781 3.22006 8.79990 20.28085 0.011952 -0.002724 0.001098 3.86450 0.55613 11.65390 -0.000904 0.063245 0.060567 6.82529 3.84961 20.28085 0.011952 -0.002724 0.001098 0.25927 5.50643 11.65390 -0.000904 0.063245 0.060567 3.04532 9.17861 17.87763 -0.012409 0.024783 0.004095 3.61597 1.03378 14.04117 0.004478 0.005039 -0.007211 6.65055 4.22831 17.87763 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0.023298 0.004457 0.027563 4.81886 2.03487 21.68414 0.007463 0.015284 0.004959 1.98462 0.08517 20.33451 0.035026 0.001082 -0.003435 2.11217 8.21317 21.37696 -0.032919 -0.018847 0.026328 5.58985 5.03546 20.33451 0.035026 0.001082 -0.003435 5.71741 3.26287 21.37696 -0.032919 -0.018847 0.026328 0.88879 4.83622 20.54443 0.006015 -0.004810 -0.003886 1.17587 3.05271 22.43247 -0.024492 -0.001423 -0.010195 4.49402 -0.11407 20.54443 0.006015 -0.004810 -0.003886 4.78111 8.00300 22.43247 -0.024492 -0.001423 -0.010195 1.84385 6.00357 19.97539 0.013095 0.000164 0.013431 1.74718 1.92100 21.52491 -0.013695 -0.006980 0.008126 5.44908 1.05327 19.97539 0.013095 0.000164 0.013431 5.35242 6.87130 21.52491 -0.013695 -0.006980 0.008126 2.71363 5.50721 23.61601 0.005457 -0.020314 -0.024338 2.41975 3.10016 18.88324 0.004563 0.005805 0.009371 6.31887 0.55692 23.61601 0.005457 -0.020314 -0.024338 6.02498 8.05046 18.88324 0.004563 0.005805 0.009371 0.22480 -0.53930 23.76094 0.003867 0.012145 0.009556 0.42393 7.86521 18.94230 -0.007482 -0.008619 -0.009440 3.83003 4.41099 23.76094 0.003867 0.012145 0.009556 4.02917 2.91491 18.94230 -0.007482 -0.008619 -0.009440 ----------------------------------------------------------------------------------- total drift: 0.031804 0.002472 0.054248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5955618732 eV energy without entropy= -504.5823382315 energy(sigma->0) = -504.58895005 d Force = 0.2089113E-03[-0.916E-04, 0.509E-03] d Energy = 0.2207130E-03-0.118E-04 d Force = 0.2740129E+00[ 0.277E+00, 0.271E+00] d Ewald = 0.2740120E+00 0.826E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2572479E-03 (-0.1946640E-01) number of electron 319.9999994 magnetization augmentation part 24.2869405 magnetization free energy = -0.499354821015E+03 energy without entropy= -0.499341715319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3840386E-03 (-0.4203101E-03) number of electron 319.9999994 magnetization augmentation part 24.2865002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 0.9015 free energy = -0.499355205053E+03 energy without entropy= -0.499341859939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1118188E-04 (-0.4986861E-04) number of electron 319.9999994 magnetization augmentation part 24.2886330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7046 0.9454 0.4638 free energy = -0.499355216235E+03 energy without entropy= -0.499342595568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2102916E-04 (-0.5269394E-04) number of electron 319.9999994 magnetization augmentation part 24.2855034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 1.8867 1.0039 0.2491 free energy = -0.499355195206E+03 energy without entropy= -0.499341543780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7409799E-06 (-0.4600060E-05) number of electron 319.9999994 magnetization augmentation part 24.2855034 magnetization free energy = -0.499355194465E+03 energy without entropy= -0.499342622302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5438 2 -41.5438 3 -44.5060 4 -44.5060 5 -99.8388 6 -96.0060 7 -99.8388 8 -96.0054 9 -79.6282 10 -75.6994 11 -79.6282 12 -75.7018 13 -79.8408 14 -75.2922 15 -79.8408 16 -75.2889 17 -79.1746 18 -76.1400 19 -79.1746 20 -76.1401 21 -79.5131 22 -75.9513 23 -79.5131 24 -75.9490 25 -78.3558 26 -77.0466 27 -78.3558 28 -77.0467 29 -78.5906 30 -76.5319 31 -78.5906 32 -76.5318 33 -77.5068 34 -77.3615 35 -77.5068 36 -77.3615 37 -80.5432 38 -80.5619 39 -80.5432 40 -80.5619 41 -80.4400 42 -80.8119 43 -80.4400 44 -80.8119 45 -81.7198 46 -79.7894 47 -81.7198 48 -79.7894 49 -42.2774 50 -39.5170 51 -42.2774 52 -39.5173 53 -42.0926 54 -40.2287 55 -42.0926 56 -40.2286 57 -42.3285 58 -39.7729 59 -42.3285 60 -39.7729 61 -42.3056 62 -39.7150 63 -42.3056 64 -39.7146 65 -41.2170 66 -39.6296 67 -41.2170 68 -39.6292 69 -40.1910 70 -41.1210 71 -40.1910 72 -41.1210 73 -43.3389 74 -44.0955 75 -43.3389 76 -44.0955 77 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----------------------------------------------------------------------------------- -0.13789 -0.09694 15.12755 -0.008705 -0.008131 -0.015167 3.46734 4.85335 15.12755 -0.008705 -0.008131 -0.015167 6.90772 9.11033 21.18921 -0.007715 -0.003370 -0.003656 3.30248 4.16004 21.18921 -0.007715 -0.003370 -0.003656 3.15542 8.14075 18.87534 -0.006298 -0.037134 0.026073 3.84448 1.63942 12.60629 -0.017174 -0.098685 -0.058250 6.76066 3.19046 18.87534 -0.006298 -0.037134 0.026073 0.23924 6.58972 12.60629 -0.017174 -0.098685 -0.058250 0.80382 2.38821 18.71684 -0.033465 0.021481 -0.007038 6.38413 7.58986 12.38303 0.016110 -0.019633 -0.009083 4.40905 7.33850 18.71684 -0.033465 0.021481 -0.007038 2.77889 2.63957 12.38303 0.016110 -0.019633 -0.009083 3.22040 8.80029 20.28175 0.016526 -0.005160 -0.001614 3.86447 0.55505 11.65447 0.002087 0.060193 0.060815 6.82564 3.84999 20.28175 0.016526 -0.005160 -0.001614 0.25924 5.50534 11.65447 0.002087 0.060193 0.060815 3.04484 9.17937 17.87886 -0.006989 0.018489 0.004738 3.61592 1.03382 14.04164 0.007506 0.005683 -0.012603 6.65008 4.22908 17.87886 -0.006989 0.018489 0.004738 0.01068 5.98411 14.04164 0.007506 0.005683 -0.012603 2.00091 7.20327 18.89846 0.011775 0.033091 0.005561 5.17756 2.35112 12.70146 0.006491 0.010393 -0.008458 5.60615 2.25298 18.89846 0.011775 0.033091 0.005561 1.57232 7.30141 12.70146 0.006491 0.010393 -0.008458 1.27186 0.77166 16.41522 0.001206 -0.000973 0.003267 5.38797 8.89954 14.31252 -0.016572 0.023944 0.038559 4.87709 5.72196 16.41522 0.001206 -0.000973 0.003267 1.78273 3.94924 14.31252 -0.016572 0.023944 0.038559 2.04540 5.01497 16.81769 0.003472 -0.004393 -0.030407 4.85695 4.76777 13.73028 0.017036 -0.027618 -0.004931 5.65064 0.06467 16.81769 0.003472 -0.004393 -0.030407 1.25172 9.71806 13.73028 0.017036 -0.027618 -0.004931 0.53696 7.82200 15.83990 -0.012625 0.011577 0.019198 6.61642 1.93536 14.72943 -0.004777 -0.016394 0.024267 4.14219 2.87170 15.83990 -0.012625 0.011577 0.019198 3.01118 6.88565 14.72943 -0.004777 -0.016394 0.024267 1.16874 0.61409 20.57254 -0.030624 0.009045 -0.010782 1.30832 7.94239 21.91867 0.017342 -0.026684 -0.015608 4.77397 5.56438 20.57254 -0.030624 0.009045 -0.010782 4.91355 2.99210 21.91867 0.017342 -0.026684 -0.015608 1.69039 5.40499 20.77998 -0.003411 0.024458 -0.016124 2.01429 2.72142 22.07004 0.005691 0.017411 0.007331 5.29563 0.45470 20.77998 -0.003411 0.024458 -0.016124 5.61952 7.67172 22.07004 0.005691 0.017411 0.007331 3.42897 5.04791 23.14196 -0.007941 0.016389 0.021603 3.22811 3.22649 19.43441 0.012107 0.000344 -0.009218 7.03420 0.09761 23.14196 -0.007941 0.016389 0.021603 6.83334 8.17679 19.43441 0.012107 0.000344 -0.009218 0.98598 1.38630 17.11722 0.009062 -0.005931 -0.004284 5.70840 8.38113 13.47591 0.015191 -0.014407 -0.026716 4.59122 6.33660 17.11722 0.009062 -0.005931 -0.004284 2.10316 3.43083 13.47591 0.015191 -0.014407 -0.026716 1.93715 0.18666 16.83068 0.002368 -0.009150 0.002789 4.71018 9.58864 14.04136 0.001543 0.001674 -0.000291 5.54238 5.13696 16.83068 0.002368 -0.009150 0.002789 1.10495 4.63835 14.04136 0.001543 0.001674 -0.000291 1.37264 4.42229 16.42497 -0.003130 0.023722 0.014039 5.73321 5.24179 13.82095 -0.014683 -0.012601 -0.002100 4.97788 9.37259 16.42497 -0.003130 0.023722 0.014039 2.12797 0.29149 13.82095 -0.014683 -0.012601 -0.002100 1.62362 5.89892 16.78838 -0.008817 0.006624 0.004026 4.99015 3.97316 13.14033 -0.012123 0.013972 0.013361 5.22885 0.94863 16.78838 -0.008817 0.006624 0.004026 1.38491 8.92345 13.14033 -0.012123 0.013972 0.013361 1.48760 7.80801 15.56841 0.005174 0.004479 -0.004359 6.05478 2.05127 13.85043 -0.003666 -0.002270 -0.025513 5.09283 2.85771 15.56841 0.005174 0.004479 -0.004359 2.44954 7.00157 13.85043 -0.003666 -0.002270 -0.025513 0.17171 7.12005 15.18489 0.003814 -0.017719 -0.011432 0.23094 2.44409 14.56860 0.016971 0.016516 -0.008569 3.77694 2.16975 15.18489 0.003814 -0.017719 -0.011432 3.83617 7.39439 14.56860 0.016971 0.016516 -0.008569 0.97391 1.20683 19.76772 0.022231 0.004340 0.027952 1.21408 6.98500 21.68327 0.006248 0.014424 0.004474 4.57914 6.15713 19.76772 0.022231 0.004340 0.027952 4.81931 2.03471 21.68327 0.006248 0.014424 0.004474 1.98502 0.08573 20.33476 0.032014 0.001906 -0.001502 2.11223 8.21338 21.37699 -0.028814 -0.017174 0.022632 5.59026 5.03603 20.33476 0.032014 0.001906 -0.001502 5.71747 3.26309 21.37699 -0.028814 -0.017174 0.022632 0.88914 4.83596 20.54438 0.008833 -0.001554 -0.001771 1.17570 3.05340 22.43122 -0.023356 -0.001637 -0.011270 4.49437 -0.11433 20.54438 0.008833 -0.001554 -0.001771 4.78094 8.00369 22.43122 -0.023356 -0.001637 -0.011270 1.84443 6.00355 19.97560 0.012016 -0.000727 0.014221 1.74757 1.92127 21.52480 -0.012914 -0.005630 0.009730 5.44966 1.05325 19.97560 0.012016 -0.000727 0.014221 5.35280 6.87156 21.52480 -0.012914 -0.005630 0.009730 2.71339 5.50713 23.61512 0.008132 -0.021590 -0.026418 2.41963 3.10024 18.88370 0.009252 0.006120 0.011862 6.31863 0.55684 23.61512 0.008132 -0.021590 -0.026418 6.02486 8.05053 18.88370 0.009252 0.006120 0.011862 0.22410 -0.53964 23.76119 -0.001053 0.020072 0.000673 0.42388 7.86472 18.94205 -0.005346 -0.007783 -0.010007 3.82934 4.41066 23.76119 -0.001053 0.020072 0.000673 4.02911 2.91442 18.94205 -0.005346 -0.007783 -0.010007 ----------------------------------------------------------------------------------- total drift: 0.057478 0.007271 0.021760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5961890502 eV energy without entropy= -504.5836168867 energy(sigma->0) = -504.58990297 d Force = 0.6201251E-03[ 0.552E-03, 0.688E-03] d Energy = 0.6271769E-03-0.705E-05 d Force =-0.3940636E+00[-0.392E+00,-0.396E+00] d Ewald =-0.3940640E+00 0.322E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000627 1 .order -0.000620 -0.000688 -0.000552 (g-gl).g = 0.646E-02 g.g = 0.607E-02 gl.gl = 0.370E-02 g(Force) = 0.607E-02 g(Stress)= 0.000E+00 ortho =-0.309E-03 gamma = 1.74626 trial = 0.12427 opt step = 0.49709 (harmonic = 0.63129) maximal distance =0.00491352 next E = -504.597309 (d E = -0.00175) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3831646E-02 (-0.1750730E+00) number of electron 319.9999991 magnetization augmentation part 24.2851958 magnetization free energy = -0.499351363560E+03 energy without entropy= -0.499338435337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3365405E-02 (-0.3710451E-02) number of electron 319.9999991 magnetization augmentation part 24.2858440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 0.9206 free energy = -0.499354728964E+03 energy without entropy= -0.499341631612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1347841E-03 (-0.1387185E-03) number of electron 319.9999991 magnetization augmentation part 24.2865858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0586 1.0586 1.0586 free energy = -0.499354594180E+03 energy without entropy= -0.499341867215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.3884450E-03 (-0.5782731E-03) number of electron 319.9999991 magnetization augmentation part 24.2810283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 1.8758 1.0349 0.2579 free energy = -0.499354982625E+03 energy without entropy= -0.499340778583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4000562E-03 (-0.2230138E-03) number of electron 319.9999991 magnetization augmentation part 24.2898673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 2.0312 1.0167 0.4348 0.2303 free energy = -0.499354582569E+03 energy without entropy= -0.499343068472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5793583E-04 (-0.2125064E-04) number of electron 319.9999991 magnetization augmentation part 24.2839666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9767 2.3645 1.0256 1.0256 0.2511 0.2166 free energy = -0.499354524633E+03 energy without entropy= -0.499341026401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1671828E-04 (-0.1406639E-04) number of electron 319.9999991 magnetization augmentation part 24.2858888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 2.5137 1.0745 1.0745 0.7695 0.2494 0.2146 free energy = -0.499354507915E+03 energy without entropy= -0.499341551427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1065418E-06 (-0.5927165E-06) number of electron 319.9999991 magnetization augmentation part 24.2858888 magnetization free energy = -0.499354507808E+03 energy without entropy= -0.499341467906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5414 2 -41.5414 3 -44.5039 4 -44.5039 5 -99.8454 6 -96.0019 7 -99.8454 8 -96.0021 9 -79.6387 10 -75.6828 11 -79.6387 12 -75.6830 13 -79.8439 14 -75.2981 15 -79.8439 16 -75.2979 17 -79.1794 18 -76.1385 19 -79.1794 20 -76.1385 21 -79.5208 22 -75.9415 23 -79.5208 24 -75.9414 25 -78.3587 26 -77.0430 27 -78.3587 28 -77.0430 29 -78.5888 30 -76.5320 31 -78.5888 32 -76.5320 33 -77.5051 34 -77.3595 35 -77.5051 36 -77.3594 37 -80.5452 38 -80.5610 39 -80.5452 40 -80.5610 41 -80.4416 42 -80.8131 43 -80.4416 44 -80.8131 45 -81.7212 46 -79.7905 47 -81.7212 48 -79.7905 49 -42.2796 50 -39.5112 51 -42.2796 52 -39.5113 53 -42.1003 54 -40.2340 55 -42.1003 56 -40.2341 57 -42.3220 58 -39.7755 59 -42.3220 60 -39.7755 61 -42.2963 62 -39.7146 63 -42.2962 64 -39.7145 65 -41.2273 66 -39.6367 67 -41.2273 68 -39.6366 69 -40.1752 70 -41.1176 71 -40.1752 72 -41.1176 73 -43.3441 74 -44.0966 75 -43.3441 76 -44.0966 77 -43.8097 78 -43.7472 79 -43.8097 80 -43.7472 81 -43.4747 82 -44.9333 83 -43.4747 84 -44.9333 85 -43.3782 86 -43.8001 87 -43.3782 88 -43.8001 89 -45.5921 90 -43.1707 91 -45.5921 92 -43.1707 93 -45.4518 94 -43.0686 95 -45.4518 96 -43.0686 E-fermi : -1.8236 XC(G=0): -4.3203 alpha+bet : -3.1374 Fermi energy: -1.8235667484 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2818 2.00000 2 -28.2647 2.00000 3 -26.3938 2.00000 4 -26.3868 2.00000 5 -25.6058 2.00000 6 -25.5666 2.00000 7 -25.3446 2.00000 8 -25.3199 2.00000 9 -25.1963 2.00000 10 -25.0319 2.00000 11 -24.8943 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78944.86132 79139.73529-85659.10740 -314.74426 554.74285 106.06758 Hartree 83758.53751 84014.09645-78062.69359 -125.52114 263.08417 87.90052 E(xc) -1470.11826 -1470.33788 -1472.94513 -1.00360 1.57068 0.16162 Local ************************159379.80857 392.18259 -746.40947 -197.72298 n-local -844.00003 -837.67689 -852.78844 -2.08292 1.86821 0.72441 augment 206.67594 210.69716 218.54536 3.08303 -4.72907 0.35876 Kinetic 6062.26502 6106.38168 6239.77666 48.05752 -69.79926 2.65496 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68291 -6.71572 -5.83866 0.02131 0.14185 -0.07761 ------------------------------------------------------------------------------------- Total 2.72263 -2.78141 -2.50398 -0.00748 0.46995 0.06726 in kB 2.35018 -2.40092 -2.16144 -0.00645 0.40566 0.05806 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.397E+02 -.557E+02 0.243E+03 -.359E+01 0.555E+01 -.513E+01 0.242E-03 -.124E-03 -.212E-03 -.324E+02 0.200E+02 -.111E+02 0.387E+02 -.224E+02 0.726E+01 -.629E+01 0.245E+01 0.382E+01 0.172E-03 0.936E-04 -.157E-03 ----------------------------------------------------------------------------------------------- 0.190E+02 0.516E+02 0.991E+02 0.156E-12 0.195E-12 0.176E-11 -.190E+02 -.516E+02 -.990E+02 0.536E-02 0.195E-01 -.479E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13777 -0.09608 15.12809 -0.022259 -0.013963 -0.017718 3.46747 4.85422 15.12809 -0.022259 -0.013963 -0.017718 6.90853 9.11032 21.18905 -0.000892 0.000075 -0.003029 3.30330 4.16002 21.18905 -0.000892 0.000075 -0.003029 3.15576 8.14143 18.87750 -0.003793 -0.003812 0.034161 3.84458 1.63689 12.60597 -0.050582 0.016260 -0.009000 6.76100 3.19113 18.87750 -0.003793 -0.003812 0.034161 0.23935 6.58718 12.60597 -0.050582 0.016260 -0.009000 0.80449 2.38922 18.71840 -0.043120 0.030806 -0.018188 6.38200 7.58695 12.38167 0.063225 -0.056971 -0.006532 4.40973 7.33951 18.71840 -0.043120 0.030806 -0.018188 2.77677 2.63665 12.38167 0.063225 -0.056971 -0.006532 3.22144 8.80146 20.28446 0.023003 -0.019218 -0.013529 3.86440 0.55179 11.65621 0.012066 0.030924 0.037197 6.82667 3.85116 20.28446 0.023003 -0.019218 -0.013529 0.25916 5.50209 11.65621 0.012066 0.030924 0.037197 3.04342 9.18167 17.88255 0.008086 0.006398 0.004907 3.61577 1.03395 14.04303 0.014757 0.000178 -0.025942 6.64865 4.23137 17.88255 0.008086 0.006398 0.004907 0.01053 5.98424 14.04303 0.014757 0.000178 -0.025942 2.00139 7.20458 18.90114 0.003980 0.010492 -0.001770 5.17729 2.35169 12.70124 -0.031982 -0.024012 -0.022577 5.60663 2.25428 18.90114 0.003980 0.010492 -0.001770 1.57205 7.30198 12.70124 -0.031982 -0.024012 -0.022577 1.27143 0.76944 16.41726 -0.018513 0.027325 0.000308 5.38848 8.89924 14.31142 -0.004334 0.009469 0.044768 4.87666 5.71974 16.41726 -0.018513 0.027325 0.000308 1.78325 3.94895 14.31142 -0.004334 0.009469 0.044768 2.04386 5.01815 16.81466 -0.027966 -0.000388 -0.038845 4.85680 4.76577 13.73168 0.029329 -0.015077 0.001949 5.64910 0.06785 16.81466 -0.027966 -0.000388 -0.038845 1.25156 9.71606 13.73168 0.029329 -0.015077 0.001949 0.53601 7.82141 15.84044 -0.044147 -0.000155 0.015518 6.61658 1.93550 14.72776 0.020162 -0.021558 0.064696 4.14124 2.87112 15.84044 -0.044147 -0.000155 0.015518 3.01134 6.88579 14.72776 0.020162 -0.021558 0.064696 1.16966 0.61579 20.57337 -0.019568 -0.006259 -0.016416 1.30774 7.94198 21.91608 0.008635 -0.029788 0.011758 4.77490 5.56608 20.57337 -0.019568 -0.006259 -0.016416 4.91298 2.99168 21.91608 0.008635 -0.029788 0.011758 1.69171 5.40468 20.78036 -0.014250 0.018498 -0.020412 2.01490 2.72283 22.06956 0.001890 0.008004 0.005272 5.29695 0.45438 20.78036 -0.014250 0.018498 -0.020412 5.62014 7.67312 22.06956 0.001890 0.008004 0.005272 3.43089 5.04933 23.14163 0.001625 -0.004587 0.040767 3.22949 3.22819 19.43359 -0.016254 0.001166 -0.016481 7.03613 0.09903 23.14163 0.001625 -0.004587 0.040767 6.83472 8.17848 19.43359 -0.016254 0.001166 -0.016481 0.98606 1.38486 17.11910 0.015456 -0.016491 -0.012350 5.70805 8.38040 13.47502 0.021348 -0.020385 -0.031718 4.59130 6.33515 17.11910 0.015456 -0.016491 -0.012350 2.10282 3.43011 13.47502 0.021348 -0.020385 -0.031718 1.93660 0.18421 16.83170 0.011756 -0.015359 0.013032 4.71095 9.58763 14.04027 -0.010029 0.013837 -0.001744 5.54184 5.13450 16.83170 0.011756 -0.015359 0.013032 1.10572 4.63733 14.04027 -0.010029 0.013837 -0.001744 1.37038 4.42305 16.42539 0.019827 0.040288 0.022203 5.73337 5.23888 13.82180 -0.014111 0.000160 0.003146 4.97562 9.37335 16.42539 0.019827 0.040288 0.022203 2.12814 0.28858 13.82180 -0.014111 0.000160 0.003146 1.62016 5.90171 16.78255 0.002139 -0.010638 0.003439 4.99104 3.97167 13.14179 -0.022968 -0.004083 0.002775 5.22539 0.95141 16.78255 0.002139 -0.010638 0.003439 1.38581 8.92197 13.14179 -0.022968 -0.004083 0.002775 1.48587 7.80963 15.56896 0.032530 0.003464 -0.013325 6.05444 2.05093 13.85053 -0.010702 0.004185 -0.050746 5.09111 2.85933 15.56896 0.032530 0.003464 -0.013325 2.44920 7.00122 13.85053 -0.010702 0.004185 -0.050746 0.17165 7.11901 15.18371 0.010014 -0.004974 -0.001282 0.23109 2.44474 14.56766 0.009737 0.012992 -0.013962 3.77689 2.16872 15.18371 0.010014 -0.004974 -0.001282 3.83633 7.39504 14.56766 0.009737 0.012992 -0.013962 0.97500 1.20807 19.76837 0.019778 0.004618 0.027047 1.21544 6.98451 21.68065 0.002395 0.009169 0.004310 4.58023 6.15837 19.76837 0.019778 0.004618 0.027047 4.82067 2.03422 21.68065 0.002395 0.009169 0.004310 1.98624 0.08743 20.33552 0.024058 0.004653 0.003050 2.11241 8.21403 21.37711 -0.013520 -0.011402 0.011348 5.59148 5.03772 20.33552 0.024058 0.004653 0.003050 5.71765 3.26373 21.37711 -0.013520 -0.011402 0.011348 0.89019 4.83519 20.54425 0.017590 0.008085 0.003642 1.17518 3.05547 22.42747 -0.026169 0.001524 -0.009062 4.49543 -0.11511 20.54425 0.017590 0.008085 0.003642 4.78042 8.00576 22.42747 -0.026169 0.001524 -0.009062 1.84617 6.00349 19.97625 0.009762 -0.003094 0.014103 1.74872 1.92206 21.52447 -0.009255 -0.002325 0.013752 5.45141 1.05319 19.97625 0.009762 -0.003094 0.014103 5.35395 6.87235 21.52447 -0.009255 -0.002325 0.013752 2.71267 5.50688 23.61244 0.004869 -0.018104 -0.025108 2.41926 3.10046 18.88510 0.024848 0.007475 0.018008 6.31790 0.55659 23.61244 0.004869 -0.018104 -0.025108 6.02449 8.05076 18.88510 0.024848 0.007475 0.018008 0.22203 -0.54065 23.76196 -0.010395 0.037847 -0.018021 0.42370 7.86325 18.94130 0.001942 -0.005247 -0.013399 3.82726 4.40964 23.76196 -0.010395 0.037847 -0.018021 4.02894 2.91295 18.94130 0.001942 -0.005247 -0.013399 ----------------------------------------------------------------------------------- total drift: 0.044004 0.018127 0.027031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5970252612 eV energy without entropy= -504.5839853591 energy(sigma->0) = -504.59050531 d Force = 0.8447906E-03[ 0.323E-04, 0.166E-02] d Energy = 0.8362110E-03 0.858E-05 d Force =-0.1158275E+01[-0.114E+01,-0.118E+01] d Ewald =-0.1158266E+01-0.942E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3959445E-03 (-0.2018193E-01) number of electron 319.9999990 magnetization augmentation part 24.2892701 magnetization free energy = -0.499354903859E+03 energy without entropy= -0.499342637056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6278630E-03 (-0.4646892E-03) number of electron 319.9999990 magnetization augmentation part 24.2782967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5165 0.5165 free energy = -0.499355531722E+03 energy without entropy= -0.499340048220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2391282E-04 (-0.4446957E-04) number of electron 319.9999990 magnetization augmentation part 24.2940843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6606 1.0912 0.2300 free energy = -0.499355507810E+03 energy without entropy= -0.499345116199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2497236E-03 (-0.1262974E-04) number of electron 319.9999990 magnetization augmentation part 24.2867979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1166 2.1302 0.9972 0.2224 free energy = -0.499355258086E+03 energy without entropy= -0.499342169694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6248883E-06 (-0.7571522E-05) number of electron 319.9999990 magnetization augmentation part 24.2867979 magnetization free energy = -0.499355258711E+03 energy without entropy= -0.499342102269E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5381 2 -41.5381 3 -44.5056 4 -44.5056 5 -99.8444 6 -95.9989 7 -99.8444 8 -95.9988 9 -79.6392 10 -75.6842 11 -79.6392 12 -75.6844 13 -79.8448 14 -75.2965 15 -79.8448 16 -75.2963 17 -79.1748 18 -76.1346 19 -79.1748 20 -76.1346 21 -79.5221 22 -75.9362 23 -79.5221 24 -75.9361 25 -78.3568 26 -77.0409 27 -78.3568 28 -77.0409 29 -78.5875 30 -76.5322 31 -78.5875 32 -76.5322 33 -77.5014 34 -77.3561 35 -77.5014 36 -77.3561 37 -80.5481 38 -80.5640 39 -80.5481 40 -80.5640 41 -80.4433 42 -80.8150 43 -80.4433 44 -80.8150 45 -81.7232 46 -79.7914 47 -81.7232 48 -79.7914 49 -42.2823 50 -39.5043 51 -42.2823 52 -39.5043 53 -42.0934 54 -40.2315 55 -42.0934 56 -40.2315 57 -42.3268 58 -39.7789 59 -42.3268 60 -39.7789 61 -42.2941 62 -39.7158 63 -42.2941 64 -39.7158 65 -41.2191 66 -39.6271 67 -41.2191 68 -39.6271 69 -40.1682 70 -41.1109 71 -40.1682 72 -41.1109 73 -43.3500 74 -44.1024 75 -43.3500 76 -44.1024 77 -43.8087 78 -43.7525 79 -43.8087 80 -43.7525 81 -43.4769 82 -44.9330 83 -43.4769 84 -44.9330 85 -43.3832 86 -43.8006 87 -43.3832 88 -43.8006 89 -45.5985 90 -43.1759 91 -45.5985 92 -43.1759 93 -45.4594 94 -43.0683 95 -45.4594 96 -43.0683 E-fermi : -1.8230 XC(G=0): -4.3164 alpha+bet : -3.1374 Fermi energy: -1.8230334611 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2835 2.00000 2 -28.2662 2.00000 3 -26.3995 2.00000 4 -26.3926 2.00000 5 -25.6078 2.00000 6 -25.5680 2.00000 7 -25.3493 2.00000 8 -25.3240 2.00000 9 -25.1992 2.00000 10 -25.0343 2.00000 11 -24.8978 2.00000 12 -24.8969 2.00000 13 -24.4593 2.00000 14 -24.4550 2.00000 15 -24.4050 2.00000 16 -24.3844 2.00000 17 -24.1280 2.00000 18 -24.1245 2.00000 19 -24.1043 2.00000 20 -24.0921 2.00000 21 -23.9314 2.00000 22 -23.8129 2.00000 23 -23.3377 2.00000 24 -23.3234 2.00000 25 -23.1072 2.00000 26 -23.0932 2.00000 27 -22.1790 2.00000 28 -22.1750 2.00000 29 -21.8261 2.00000 30 -21.8254 2.00000 31 -21.5746 2.00000 32 -21.4908 2.00000 33 -21.2184 2.00000 34 -21.1231 2.00000 35 -20.3252 2.00000 36 -20.2881 2.00000 37 -20.2609 2.00000 38 -20.2250 2.00000 39 -20.0875 2.00000 40 -20.0013 2.00000 41 -14.6328 2.00000 42 -14.3017 2.00000 43 -14.2851 2.00000 44 -14.1993 2.00000 45 -13.6327 2.00000 46 -13.4743 2.00000 47 -13.2805 2.00000 48 -13.2125 2.00000 49 -13.1351 2.00000 50 -12.8117 2.00000 51 -12.7826 2.00000 52 -12.6482 2.00000 53 -12.5570 2.00000 54 -12.4836 2.00000 55 -11.8636 2.00000 56 -11.7103 2.00000 57 -11.5333 2.00000 58 -11.4444 2.00000 59 -11.3735 2.00000 60 -11.3192 2.00000 61 -11.2633 2.00000 62 -11.1192 2.00000 63 -11.0452 2.00000 64 -10.9715 2.00000 65 -10.8149 2.00000 66 -10.7658 2.00000 67 -10.6143 2.00000 68 -10.5720 2.00000 69 -10.4348 2.00000 70 -10.3237 2.00000 71 -10.1977 2.00000 72 -10.0576 2.00000 73 -10.0113 2.00000 74 -9.9588 2.00000 75 -9.9278 2.00000 76 -9.8919 2.00000 77 -9.8505 2.00000 78 -9.7456 2.00000 79 -9.6442 2.00000 80 -9.5649 2.00000 81 -9.5553 2.00000 82 -9.4977 2.00000 83 -9.4179 2.00000 84 -9.3872 2.00000 85 -9.1470 2.00000 86 -8.6717 2.00000 87 -8.6588 2.00000 88 -8.4927 2.00000 89 -8.4805 2.00000 90 -8.3721 2.00000 91 -8.3117 2.00000 92 -8.2695 2.00000 93 -8.2171 2.00000 94 -8.1773 2.00000 95 -8.1333 2.00000 96 -8.1120 2.00000 97 -7.9714 2.00000 98 -7.9660 2.00000 99 -7.8747 2.00000 100 -7.7919 2.00000 101 -7.7757 2.00000 102 -7.7436 2.00000 103 -7.7060 2.00000 104 -7.7012 2.00000 105 -7.6340 2.00000 106 -7.6233 2.00000 107 -7.6126 2.00000 108 -7.5527 2.00000 109 -7.5343 2.00000 110 -7.4924 2.00000 111 -7.4786 2.00000 112 -7.4469 2.00000 113 -7.4256 2.00000 114 -7.2186 2.00000 115 -7.0931 2.00000 116 -6.9427 2.00000 117 -6.7711 2.00000 118 -6.7391 2.00000 119 -6.7022 2.00000 120 -6.6763 2.00000 121 -6.6281 2.00000 122 -6.5874 2.00000 123 -6.5010 2.00000 124 -6.4175 2.00000 125 -6.2601 2.00000 126 -6.0864 2.00000 127 -6.0153 2.00000 128 -5.9722 2.00000 129 -5.8983 2.00000 130 -5.8979 2.00000 131 -5.8567 2.00000 132 -5.7815 2.00000 133 -5.4004 2.00000 134 -5.3310 2.00000 135 -5.2448 2.00000 136 -5.2042 2.00000 137 -5.0082 2.00000 138 -4.9488 2.00000 139 -4.8627 2.00000 140 -4.7190 2.00000 141 -4.5316 2.00000 142 -4.4375 2.00000 143 -4.3884 2.00000 144 -4.2856 2.00000 145 -4.2148 2.00000 146 -4.1475 2.00000 147 -3.9178 2.00000 148 -3.8884 2.00000 149 -3.7612 2.00000 150 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289246 Edisp (eV): -5.24272 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78946.47825 79142.71256-85661.52029 -314.97256 554.33948 106.65736 Hartree 83759.91281 84015.92594-78063.92758 -125.51042 262.66972 88.30242 E(xc) -1470.14891 -1470.36518 -1472.98166 -1.00253 1.56859 0.16303 Local ************************159383.13976 392.45365 -745.64679 -198.71505 n-local -844.01883 -837.69828 -852.85715 -2.12229 1.90831 0.72065 augment 206.67958 210.69317 218.57249 3.07688 -4.72032 0.36026 Kinetic 6062.29125 6106.30507 6240.19898 48.03843 -69.72932 2.67532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68410 -6.71568 -5.83898 0.02142 0.14161 -0.07682 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4.16001 21.18897 0.000289 0.000967 -0.003413 3.15583 8.14160 18.87851 -0.006143 0.021799 0.009212 3.84413 1.63625 12.60579 -0.016876 0.024374 0.023685 6.76107 3.19131 18.87851 -0.006143 0.021799 0.009212 0.23890 6.58655 12.60579 -0.016876 0.024374 0.023685 0.80429 2.38983 18.71871 -0.031772 0.022898 -0.016974 6.38195 7.58549 12.38118 0.034025 -0.029371 -0.010454 4.40952 7.34012 18.71871 -0.031772 0.022898 -0.016974 2.77671 2.63520 12.38118 0.034025 -0.029371 -0.010454 3.22198 8.80164 20.28517 0.020883 -0.015597 -0.004786 3.86449 0.55107 11.65711 0.013831 0.003010 0.005644 6.82722 3.85134 20.28517 0.020883 -0.015597 -0.004786 0.25925 5.50137 11.65711 0.013831 0.003010 0.005644 3.04305 9.18244 17.88374 0.008280 -0.006171 0.013634 3.61586 1.03399 14.04321 0.013356 -0.000714 -0.023598 6.64828 4.23215 17.88374 0.008280 -0.006171 0.013634 0.01063 5.98429 14.04321 0.013356 -0.000714 -0.023598 2.00158 7.20508 18.90196 -0.003324 0.001414 0.001174 5.17690 2.35163 12.70095 -0.031902 -0.028506 -0.020688 5.60681 2.25479 18.90196 -0.003324 0.001414 0.001174 1.57166 7.30193 12.70095 -0.031902 -0.028506 -0.020688 1.27112 0.76901 16.41790 -0.001852 0.006846 -0.005026 5.38860 8.89924 14.31151 0.003853 -0.006270 0.017391 4.87635 5.71931 16.41790 -0.001852 0.006846 -0.005026 1.78337 3.94895 14.31151 0.003853 -0.006270 0.017391 2.04311 5.01914 16.81334 -0.012780 0.014702 -0.021401 4.85703 4.76500 13.73213 0.018849 -0.012480 0.007320 5.64835 0.06884 16.81334 -0.012780 0.014702 -0.021401 1.25179 9.71529 13.73213 0.018849 -0.012480 0.007320 0.53529 7.82123 15.84076 -0.021361 -0.004991 0.006612 6.61682 1.93533 14.72785 0.015823 -0.008879 0.042962 4.14052 2.87094 15.84076 -0.021361 -0.004991 0.006612 3.01159 6.88563 14.72785 0.015823 -0.008879 0.042962 1.16976 0.61626 20.57347 -0.007960 -0.021362 -0.010924 1.30765 7.94156 21.91539 0.002329 -0.016011 0.024155 4.77500 5.56655 20.57347 -0.007960 -0.021362 -0.010924 4.91288 2.99127 21.91539 0.002329 -0.016011 0.024155 1.69199 5.40476 20.78028 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0.006466 5.59209 5.03830 20.33579 0.014322 0.009615 0.005900 5.71757 3.26383 21.37725 -0.005495 -0.008995 0.006466 0.89069 4.83502 20.54424 0.015164 0.008466 0.002053 1.17477 3.05613 22.42622 -0.019762 0.000859 -0.010833 4.49592 -0.11527 20.54424 0.015164 0.008466 0.002053 4.78001 8.00642 22.42622 -0.019762 0.000859 -0.010833 1.84681 6.00344 19.97658 0.009290 0.002424 0.004225 1.74899 1.92228 21.52450 -0.006098 0.000958 0.015920 5.45204 1.05315 19.97658 0.009290 0.002424 0.004225 5.35422 6.87258 21.52450 -0.006098 0.000958 0.015920 2.71249 5.50663 23.61137 -0.008709 -0.009014 -0.014752 2.41938 3.10060 18.88571 0.013045 0.005464 0.007238 6.31773 0.55633 23.61137 -0.008709 -0.009014 -0.014752 6.02461 8.05090 18.88571 0.013045 0.005464 0.007238 0.22128 -0.54060 23.76202 -0.001383 0.023552 -0.002930 0.42367 7.86274 18.94094 0.000404 -0.002788 -0.011953 3.82652 4.40969 23.76202 -0.001383 0.023552 -0.002930 4.02890 2.91244 18.94094 0.000404 -0.002788 -0.011953 ----------------------------------------------------------------------------------- total drift: 0.012830 0.006988 0.028737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5979784648 eV energy without entropy= -504.5848220232 energy(sigma->0) = -504.59140024 d Force = 0.9203080E-03[ 0.666E-03, 0.117E-02] d Energy = 0.9532036E-03-0.329E-04 d Force =-0.2181333E+01[-0.218E+01,-0.218E+01] d Ewald =-0.2181333E+01 0.144E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000953 1 .order -0.000920 -0.001174 -0.000666 (g-gl).g = 0.355E-02 g.g = 0.586E-02 gl.gl = 0.607E-02 g(Force) = 0.586E-02 g(Stress)= 0.000E+00 ortho = 0.867E-04 gamma = 0.58424 trial = 0.19884 opt step = 0.45954 (harmonic = 0.45954) maximal distance =0.00276261 next E = -504.598382 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2835200E-03 (-0.3472073E-01) number of electron 319.9999989 magnetization augmentation part 24.2919434 magnetization free energy = -0.499354974566E+03 energy without entropy= -0.499342978746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1054475E-02 (-0.7983709E-03) number of electron 319.9999989 magnetization augmentation part 24.2778535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5289 0.5289 free energy = -0.499356029041E+03 energy without entropy= -0.499339974251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2675682E-05 (-0.8281044E-04) number of electron 319.9999989 magnetization augmentation part 24.2982327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 1.0956 0.2333 free energy = -0.499356026365E+03 energy without entropy= -0.499346564703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4437934E-03 (-0.2275457E-04) number of electron 319.9999989 magnetization augmentation part 24.2889261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 2.0570 0.9893 0.2266 free energy = -0.499355582572E+03 energy without entropy= -0.499342601773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3501414E-04 (-0.4985928E-04) number of electron 319.9999989 magnetization augmentation part 24.2885378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 2.1741 0.9920 0.2288 0.3390 free energy = -0.499355617586E+03 energy without entropy= -0.499342407838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3332470E-04 (-0.4941647E-04) number of electron 319.9999989 magnetization augmentation part 24.2887881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 2.1201 1.0417 1.0417 0.2280 0.2588 free energy = -0.499355584261E+03 energy without entropy= -0.499342430775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5318750E-05 (-0.2907595E-05) number of electron 319.9999989 magnetization augmentation part 24.2887881 magnetization free energy = -0.499355578942E+03 energy without entropy= -0.499342715540E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5329 2 -41.5329 3 -44.5075 4 -44.5075 5 -99.8429 6 -95.9973 7 -99.8429 8 -95.9971 9 -79.6385 10 -75.6880 11 -79.6385 12 -75.6878 13 -79.8470 14 -75.3001 15 -79.8470 16 -75.3005 17 -79.1676 18 -76.1296 19 -79.1676 20 -76.1296 21 -79.5219 22 -75.9310 23 -79.5219 24 -75.9310 25 -78.3516 26 -77.0358 27 -78.3516 28 -77.0358 29 -78.5820 30 -76.5322 31 -78.5820 32 -76.5323 33 -77.4956 34 -77.3487 35 -77.4956 36 -77.3486 37 -80.5509 38 -80.5661 39 -80.5509 40 -80.5661 41 -80.4457 42 -80.8171 43 -80.4457 44 -80.8171 45 -81.7255 46 -79.7918 47 -81.7255 48 -79.7918 49 -42.2844 50 -39.4939 51 -42.2844 52 -39.4940 53 -42.0825 54 -40.2280 55 -42.0825 56 -40.2280 57 -42.3316 58 -39.7835 59 -42.3316 60 -39.7834 61 -42.2898 62 -39.7178 63 -42.2898 64 -39.7178 65 -41.2066 66 -39.6133 67 -41.2066 68 -39.6133 69 -40.1584 70 -41.1012 71 -40.1584 72 -41.1012 73 -43.3574 74 -44.1100 75 -43.3574 76 -44.1100 77 -43.8067 78 -43.7589 79 -43.8067 80 -43.7589 81 -43.4794 82 -44.9324 83 -43.4794 84 -44.9324 85 -43.3894 86 -43.8011 87 -43.3894 88 -43.8011 89 -45.6069 90 -43.1819 91 -45.6069 92 -43.1819 93 -45.4695 94 -43.0671 95 -45.4695 96 -43.0671 E-fermi : -1.8239 XC(G=0): -4.3073 alpha+bet : -3.1374 Fermi energy: -1.8238761751 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2849 2.00000 2 -28.2677 2.00000 3 -26.4069 2.00000 4 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5.1314 0.00000 208 5.2425 0.00000 209 5.3544 0.00000 210 5.3560 0.00000 211 5.4141 0.00000 212 5.4197 0.00000 213 5.4879 0.00000 214 5.6169 0.00000 215 5.6360 0.00000 216 5.6661 0.00000 217 5.7265 0.00000 218 5.7326 0.00000 219 5.8013 0.00000 220 5.8806 0.00000 221 5.8880 0.00000 222 5.9598 0.00000 223 5.9803 0.00000 224 6.0443 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2784 2.00000 2 -28.2697 2.00000 3 -26.4050 2.00000 4 -26.4015 2.00000 5 -25.6006 2.00000 6 -25.5804 2.00000 7 -25.3502 2.00000 8 -25.3376 2.00000 9 -25.1632 2.00000 10 -25.0759 2.00000 11 -24.9175 2.00000 12 -24.9157 2.00000 13 -24.5147 2.00000 14 -24.5048 2.00000 15 -24.4041 2.00000 16 -24.3939 2.00000 17 -24.1706 2.00000 18 -24.1628 2.00000 19 -24.0119 2.00000 20 -23.9856 2.00000 21 -23.8901 2.00000 22 -23.8172 2.00000 23 -23.3364 2.00000 24 -23.3293 2.00000 25 -23.0973 2.00000 26 -23.0900 2.00000 27 -22.1658 2.00000 28 -22.1634 2.00000 29 -21.8409 2.00000 30 -21.8395 2.00000 31 -21.5266 2.00000 32 -21.4831 2.00000 33 -21.1920 2.00000 34 -21.1478 2.00000 35 -20.3166 2.00000 36 -20.2966 2.00000 37 -20.2693 2.00000 38 -20.2537 2.00000 39 -20.0562 2.00000 40 -20.0128 2.00000 41 -14.6135 2.00000 42 -14.4299 2.00000 43 -14.3037 2.00000 44 -14.2967 2.00000 45 -13.6272 2.00000 46 -13.5369 2.00000 47 -13.2812 2.00000 48 -13.2302 2.00000 49 -12.9726 2.00000 50 -12.9712 2.00000 51 -12.8729 2.00000 52 -12.7557 2.00000 53 -12.5046 2.00000 54 -12.3377 2.00000 55 -11.8212 2.00000 56 -11.7827 2.00000 57 -11.4680 2.00000 58 -11.4370 2.00000 59 -11.2343 2.00000 60 -11.2058 2.00000 61 -11.1376 2.00000 62 -11.0867 2.00000 63 -10.9937 2.00000 64 -10.9257 2.00000 65 -10.8040 2.00000 66 -10.7092 2.00000 67 -10.6665 2.00000 68 -10.5887 2.00000 69 -10.4688 2.00000 70 -10.3996 2.00000 71 -10.1344 2.00000 72 -10.0249 2.00000 73 -9.9786 2.00000 74 -9.9512 2.00000 75 -9.9301 2.00000 76 -9.8824 2.00000 77 -9.7768 2.00000 78 -9.7584 2.00000 79 -9.7023 2.00000 80 -9.6582 2.00000 81 -9.5211 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5985639308 eV energy without entropy= -504.5857005283 energy(sigma->0) = -504.59213223 d Force = 0.5366263E-03[ 0.200E-03, 0.874E-03] d Energy = 0.5854660E-03-0.488E-04 d Force =-0.2855823E+01[-0.285E+01,-0.286E+01] d Ewald =-0.2855825E+01 0.188E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1168981E-03 (-0.3042663E-02) number of electron 319.9999988 magnetization augmentation part 24.2907136 magnetization free energy = -0.499355467363E+03 energy without entropy= -0.499342855850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9725396E-04 (-0.7108888E-04) number of electron 319.9999988 magnetization augmentation part 24.2863770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5139 0.5139 free energy = -0.499355564617E+03 energy without entropy= -0.499341625968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5755708E-05 (-0.6961331E-05) number of electron 319.9999988 magnetization augmentation part 24.2863770 magnetization free energy = -0.499355558861E+03 energy without entropy= -0.499343644556E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5325 2 -41.5325 3 -44.5069 4 -44.5069 5 -99.8426 6 -96.0001 7 -99.8426 8 -96.0000 9 -79.6382 10 -75.6925 11 -79.6382 12 -75.6926 13 -79.8473 14 -75.3068 15 -79.8473 16 -75.3066 17 -79.1656 18 -76.1305 19 -79.1656 20 -76.1305 21 -79.5218 22 -75.9325 23 -79.5218 24 -75.9325 25 -78.3506 26 -77.0355 27 -78.3506 28 -77.0355 29 -78.5811 30 -76.5338 31 -78.5811 32 -76.5338 33 -77.4950 34 -77.3475 35 -77.4950 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2.39086 18.71923 -0.016408 0.008852 -0.016760 6.38186 7.58302 12.38036 -0.004847 -0.000174 -0.010308 4.40918 7.34116 18.71923 -0.016408 0.008852 -0.016760 2.77662 2.63272 12.38036 -0.004847 -0.000174 -0.010308 3.22291 8.80194 20.28639 0.022060 -0.010139 0.016669 3.86465 0.54985 11.65864 0.010108 -0.027757 -0.017579 6.82814 3.85165 20.28639 0.022060 -0.010139 0.016669 0.25941 5.50015 11.65864 0.010108 -0.027757 -0.017579 3.04243 9.18376 17.88578 0.011338 -0.023675 0.031988 3.61602 1.03406 14.04353 0.010140 -0.003052 -0.022860 6.64766 4.23347 17.88578 0.011338 -0.023675 0.031988 0.01079 5.98436 14.04353 0.010140 -0.003052 -0.022860 2.00190 7.20594 18.90335 -0.018290 -0.011159 0.006991 5.17623 2.35154 12.70047 -0.038336 -0.042035 -0.012848 5.60713 2.25565 18.90335 -0.018290 -0.011159 0.006991 1.57100 7.30184 12.70047 -0.038336 -0.042035 -0.012848 1.27059 0.76828 16.41898 0.021878 -0.032283 -0.013614 5.38881 8.89924 14.31166 0.016019 -0.030427 -0.026307 4.87582 5.71858 16.41898 0.021878 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19.43248 0.020310 0.007164 0.008933 7.03779 0.10011 23.14241 0.010858 0.007820 -0.022640 6.83546 8.17994 19.43248 0.020310 0.007164 0.008933 0.98653 1.38321 17.12037 0.001857 0.012013 0.017762 5.70831 8.37927 13.47345 0.007990 0.008037 0.018094 4.59176 6.33351 17.12037 0.001857 0.012013 0.017762 2.10308 3.42898 13.47345 0.007990 0.008037 0.018094 1.93645 0.18174 16.83289 -0.019621 0.014225 -0.003201 4.71134 9.58713 14.03931 -0.009539 0.016541 0.003813 5.54169 5.13204 16.83289 -0.019621 0.014225 -0.003201 1.10611 4.63684 14.03931 -0.009539 0.016541 0.003813 1.36900 4.42473 16.42632 -0.027932 -0.003418 -0.006929 5.73315 5.23644 13.82260 0.013405 0.018763 0.007293 4.97423 9.37503 16.42632 -0.027932 -0.003418 -0.006929 2.12791 0.28614 13.82260 0.013405 0.018763 0.007293 1.61730 5.90377 16.77773 0.001230 -0.003289 0.002088 4.99120 3.97032 13.14310 -0.020529 -0.031069 -0.015630 5.22254 0.95348 16.77773 0.001230 -0.003289 0.002088 1.38596 8.92062 13.14310 -0.020529 -0.031069 -0.015630 1.48526 7.81108 15.56908 -0.024096 0.003552 0.004480 6.05387 2.05075 13.84930 0.003152 -0.001138 -0.020788 5.09050 2.86078 15.56908 -0.024096 0.003552 0.004480 2.44864 7.00104 13.84930 0.003152 -0.001138 -0.020788 0.17187 7.11802 15.18268 0.009324 0.004057 0.007328 0.23147 2.44562 14.56652 -0.011990 -0.003428 -0.004919 3.77710 2.16772 15.18268 0.009324 0.004057 0.007328 3.83671 7.39592 14.56652 -0.011990 -0.003428 -0.004919 0.97643 1.20924 19.76962 0.010342 0.018499 0.000948 1.21664 6.98433 21.67856 -0.003381 -0.028620 -0.006167 4.58166 6.15953 19.76962 0.010342 0.018499 0.000948 4.82188 2.03404 21.67856 -0.003381 -0.028620 -0.006167 1.98789 0.08897 20.33624 -0.002725 0.018035 0.010194 2.11221 8.21428 21.37750 0.006867 -0.005279 -0.003099 5.59313 5.03927 20.33624 -0.002725 0.018035 0.010194 5.71745 3.26398 21.37750 0.006867 -0.005279 -0.003099 0.89153 4.83474 20.54423 0.011113 0.009328 -0.001394 1.17407 3.05725 22.42409 -0.004630 -0.002688 -0.018242 4.49677 -0.11555 20.54423 0.011113 0.009328 -0.001394 4.77930 8.00755 22.42409 -0.004630 -0.002688 -0.018242 1.84789 6.00336 19.97715 0.008097 0.011804 -0.012842 1.74945 1.92266 21.52455 -0.001579 0.006543 0.018588 5.45312 1.05306 19.97715 0.008097 0.011804 -0.012842 5.35468 6.87296 21.52455 -0.001579 0.006543 0.018588 2.71219 5.50620 23.60954 -0.023657 0.001340 -0.003103 2.41959 3.10084 18.88674 -0.007411 0.002109 -0.011362 6.31742 0.55591 23.60954 -0.023657 0.001340 -0.003103 6.02482 8.05114 18.88674 -0.007411 0.002109 -0.011362 0.22001 -0.54052 23.76214 0.010995 0.003292 0.016609 0.42360 7.86187 18.94032 -0.002681 0.001459 -0.009880 3.82525 4.40977 23.76214 0.010995 0.003292 0.016609 4.02884 2.91158 18.94032 -0.002681 0.001459 -0.009880 ----------------------------------------------------------------------------------- total drift: 0.000694 -0.010228 0.075178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5986224631 eV energy without entropy= -504.5867081574 energy(sigma->0) = -504.59266531 d Force = 0.3638132E-04[ 0.136E-04, 0.592E-04] d Energy = 0.5853225E-04-0.222E-04 d Force =-0.8454876E+00[-0.845E+00,-0.846E+00] d Ewald =-0.8454877E+00 0.114E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9126200E-04 (-0.2980421E-01) number of electron 319.9999988 magnetization augmentation part 24.2910376 magnetization free energy = -0.499355655879E+03 energy without entropy= -0.499342733333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5773325E-03 (-0.6471538E-03) number of electron 319.9999988 magnetization augmentation part 24.2899952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 1.1234 free energy = -0.499356233211E+03 energy without entropy= -0.499343238531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4289688E-04 (-0.1414716E-04) number of electron 319.9999988 magnetization augmentation part 24.2922704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 0.9622 1.6345 free energy = -0.499356190315E+03 energy without entropy= -0.499343751679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1366210E-03 (-0.1802713E-04) number of electron 319.9999988 magnetization augmentation part 24.2847746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0922 2.0459 1.0071 0.2237 free energy = -0.499356326935E+03 energy without entropy= -0.499341461608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1506518E-03 (-0.1057478E-04) number of electron 319.9999988 magnetization augmentation part 24.2917619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 2.2609 1.0544 1.0544 0.2095 free energy = -0.499356176284E+03 energy without entropy= -0.499343458551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1080069E-05 (-0.2700927E-05) number of electron 319.9999988 magnetization augmentation part 24.2917619 magnetization free energy = -0.499356177364E+03 energy without entropy= -0.499343261830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5313 2 -41.5313 3 -44.5083 4 -44.5083 5 -99.8426 6 -95.9968 7 -99.8426 8 -95.9963 9 -79.6370 10 -75.6896 11 -79.6370 12 -75.6908 13 -79.8477 14 -75.2936 15 -79.8477 16 -75.2920 17 -79.1733 18 -76.1330 19 -79.1733 20 -76.1329 21 -79.5190 22 -75.9362 23 -79.5190 24 -75.9351 25 -78.3504 26 -77.0359 27 -78.3504 28 -77.0360 29 -78.5819 30 -76.5356 31 -78.5819 32 -76.5355 33 -77.4955 34 -77.3460 35 -77.4955 36 -77.3460 37 -80.5540 38 -80.5654 39 -80.5540 40 -80.5654 41 -80.4472 42 -80.8189 43 -80.4472 44 -80.8189 45 -81.7254 46 -79.7924 47 -81.7254 48 -79.7924 49 -42.2811 50 -39.4918 51 -42.2811 52 -39.4920 53 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0.518E-04 -.610E-03 ----------------------------------------------------------------------------------------------- 0.189E+02 0.519E+02 0.992E+02 0.995E-13 -.533E-13 -.338E-12 -.189E+02 -.519E+02 -.989E+02 0.662E-02 0.304E-02 -.161E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.13874 -0.09576 15.12790 -0.022639 -0.012954 -0.010699 3.46650 4.85453 15.12790 -0.022639 -0.012954 -0.010699 6.90951 9.11033 21.18866 0.006118 0.003004 -0.004013 3.30427 4.16004 21.18866 0.006118 0.003004 -0.004013 3.15590 8.14290 18.88092 -0.016124 0.010239 0.004852 3.84333 1.63490 12.60606 0.026675 -0.019615 0.029294 6.76114 3.19260 18.88092 -0.016124 0.010239 0.004852 0.23809 6.58519 12.60606 0.026675 -0.019615 0.029294 0.80351 2.39165 18.71936 -0.002374 0.003424 -0.016057 6.38173 7.58142 12.37969 -0.032459 0.032031 -0.009913 4.40874 7.34194 18.71936 -0.002374 0.003424 -0.016057 2.77650 2.63112 12.37969 -0.032459 0.032031 -0.009913 3.22379 8.80201 20.28738 0.020794 -0.007570 0.019986 3.86488 0.54871 11.65940 0.011737 -0.024729 -0.018012 6.82902 3.85171 20.28738 0.020794 -0.007570 0.019986 0.25964 5.49900 11.65940 0.011737 -0.024729 -0.018012 3.04217 9.18431 17.88750 0.007383 0.014581 -0.004297 3.61626 1.03407 14.04344 0.007948 -0.008946 0.000120 6.64740 4.23402 17.88750 0.007383 0.014581 -0.004297 0.01102 5.98437 14.04344 0.007948 -0.008946 0.000120 2.00187 7.20636 18.90435 -0.010514 -0.005517 0.003909 5.17531 2.35094 12.69999 0.002765 -0.019179 -0.002614 5.60710 2.25606 18.90435 -0.010514 -0.005517 0.003909 1.57007 7.30124 12.69999 0.002765 -0.019179 -0.002614 1.27053 0.76739 16.41951 0.010831 -0.017212 -0.007315 5.38914 8.89885 14.31142 0.005130 -0.021640 -0.040272 4.87576 5.71769 16.41951 0.010831 -0.017212 -0.007315 1.78391 3.94855 14.31142 0.005130 -0.021640 -0.040272 2.04122 5.02248 16.80962 0.016371 0.011611 -0.003146 4.85770 4.76279 13.73360 -0.002563 -0.009719 0.010417 5.64645 0.07219 16.80962 0.016371 0.011611 -0.003146 1.25246 9.71309 13.73360 -0.002563 -0.009719 0.010417 0.53345 7.82055 15.84153 0.022437 -0.012934 -0.013578 6.61770 1.93500 14.72830 -0.007251 0.015728 -0.021858 4.13868 2.87026 15.84153 0.022437 -0.012934 -0.013578 3.01246 6.88529 14.72830 -0.007251 0.015728 -0.021858 1.17025 0.61699 20.57377 0.011033 -0.034654 0.000267 1.30728 7.94049 21.91398 -0.002466 0.006855 0.040990 4.77548 5.56728 20.57377 0.011033 -0.034654 0.000267 4.91251 2.99020 21.91398 -0.002466 0.006855 0.040990 1.69271 5.40498 20.78019 0.008101 0.002608 0.015940 2.01537 2.72482 22.06931 -0.016820 -0.003303 0.004608 5.29795 0.45468 20.78019 0.008101 0.002608 0.015940 5.62061 7.67512 22.06931 -0.016820 -0.003303 0.004608 3.43337 5.05094 23.14243 0.009135 0.011408 -0.034384 3.23079 3.23033 19.43215 0.012047 0.006279 0.007260 7.03861 0.10064 23.14243 0.009135 0.011408 -0.034384 6.83602 8.18063 19.43215 0.012047 0.006279 0.007260 0.98674 1.38270 17.12111 0.004498 0.003342 0.006910 5.70852 8.37891 13.47304 0.003835 0.010630 0.021711 4.59198 6.33299 17.12111 0.004498 0.003342 0.006910 2.10329 3.42862 13.47304 0.003835 0.010630 0.021711 1.93614 0.18092 16.83334 -0.013510 0.008972 0.000274 4.71138 9.58714 14.03897 0.002668 0.003497 0.008000 5.54138 5.13122 16.83334 -0.013510 0.008972 0.000274 1.10614 4.63685 14.03897 0.002668 0.003497 0.008000 1.36807 4.42537 16.42660 -0.021196 0.000866 -0.004223 5.73323 5.23568 13.82301 0.016071 0.019311 0.005980 4.97331 9.37567 16.42660 -0.021196 0.000866 -0.004223 2.12799 0.28539 13.82301 0.016071 0.019311 0.005980 1.61616 5.90457 16.77580 -0.008310 0.021353 0.001097 4.99100 3.96937 13.14342 -0.019463 -0.022485 -0.011704 5.22139 0.95428 16.77580 -0.008310 0.021353 0.001097 1.38576 8.91967 13.14342 -0.019463 -0.022485 -0.011704 1.48471 7.81171 15.56918 -0.027770 0.003366 0.006408 6.05369 2.05066 13.84853 0.016468 -0.004717 0.005180 5.08994 2.86142 15.56918 -0.027770 0.003366 0.006408 2.44845 7.00096 13.84853 0.016468 -0.004717 0.005180 0.17208 7.11766 15.18236 0.006582 0.003773 0.008987 0.23148 2.44594 14.56599 -0.008222 -0.003187 -0.003197 3.77731 2.16737 15.18236 0.006582 0.003773 0.008987 3.83671 7.39623 14.56599 -0.008222 -0.003187 -0.003197 0.97714 1.20995 19.77014 0.007624 0.016283 0.000963 1.21709 6.98389 21.67763 -0.005086 -0.023913 -0.002566 4.58238 6.16024 19.77014 0.007624 0.016283 0.000963 4.82233 2.03360 21.67763 -0.005086 -0.023913 -0.002566 1.98853 0.08983 20.33667 0.003334 0.011575 0.009308 2.11222 8.21431 21.37761 0.004664 -0.004663 -0.000000 5.59376 5.04013 20.33667 0.003334 0.011575 0.009308 5.71746 3.26401 21.37761 0.004664 -0.004663 -0.000000 0.89222 4.83468 20.54420 0.002870 0.005902 -0.002787 1.17356 3.05794 22.42248 -0.017128 0.004314 -0.010845 4.49746 -0.11562 20.54420 0.002870 0.005902 -0.002787 4.77879 8.00824 22.42248 -0.017128 0.004314 -0.010845 1.84869 6.00346 19.97735 0.006659 0.014493 -0.016524 1.74972 1.92299 21.52482 0.000165 0.006094 0.019571 5.45393 1.05316 19.97735 0.006659 0.014493 -0.016524 5.35496 6.87329 21.52482 0.000165 0.006094 0.019571 2.71169 5.50594 23.60832 -0.029447 0.005450 0.001207 2.41963 3.10103 18.88727 -0.007770 0.002203 -0.011577 6.31692 0.55565 23.60832 -0.029447 0.005450 0.001207 6.02486 8.05132 18.88727 -0.007770 0.002203 -0.011577 0.21933 -0.54043 23.76242 0.016033 -0.004712 0.025132 0.42353 7.86133 18.93979 0.001134 0.002458 -0.008793 3.82457 4.40987 23.76242 0.016033 -0.004712 0.025132 4.02877 2.91104 18.93979 0.001134 0.002458 -0.008793 ----------------------------------------------------------------------------------- total drift: 0.019374 -0.011521 0.046792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5994582461 eV energy without entropy= -504.5865427120 energy(sigma->0) = -504.59300048 d Force = 0.8820973E-03[ 0.557E-03, 0.121E-02] d Energy = 0.8357830E-03 0.463E-04 d Force =-0.1384838E+01[-0.138E+01,-0.139E+01] d Ewald =-0.1384838E+01 0.378E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000836 1 .order -0.000882 -0.001207 -0.000557 (g-gl).g = 0.480E-02 g.g = 0.439E-02 gl.gl = 0.586E-02 g(Force) = 0.439E-02 g(Stress)= 0.000E+00 ortho = 0.176E-03 gamma = 0.82052 trial = 0.26643 opt step = 0.49487 (harmonic = 0.49487) maximal distance =0.00320466 next E = -504.599743 (d E = -0.00112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3470135E-03 (-0.2198456E-01) number of electron 319.9999988 magnetization augmentation part 24.2923439 magnetization free energy = -0.499355829270E+03 energy without entropy= -0.499343027854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4496627E-03 (-0.4956588E-03) number of electron 319.9999988 magnetization augmentation part 24.2901057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 1.0547 free energy = -0.499356278933E+03 energy without entropy= -0.499343010773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7297233E-04 (-0.8053009E-04) number of electron 319.9999988 magnetization augmentation part 24.2960035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7984 1.1834 0.4135 free energy = -0.499356351905E+03 energy without entropy= -0.499344956816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8956698E-04 (-0.5429285E-04) number of electron 319.9999988 magnetization augmentation part 24.2892476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 1.9130 0.9618 0.2440 free energy = -0.499356262338E+03 energy without entropy= -0.499342486341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3146892E-05 (-0.1550023E-04) number of electron 319.9999988 magnetization augmentation part 24.2938862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9205 2.1413 0.9833 0.3270 0.2304 free energy = -0.499356265485E+03 energy without entropy= -0.499343991128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3545745E-04 (-0.3035299E-04) number of electron 319.9999988 magnetization augmentation part 24.2921155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 2.2447 1.1364 1.1364 0.2264 0.2823 free energy = -0.499356230028E+03 energy without entropy= -0.499343358347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9973992E-06 (-0.1812965E-05) number of electron 319.9999988 magnetization augmentation part 24.2921155 magnetization free energy = -0.499356229030E+03 energy without entropy= -0.499343336270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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----------------------------------------------------------------------------------- -0.13916 -0.09581 15.12774 -0.021677 -0.010686 -0.008256 3.46607 4.85449 15.12774 -0.021677 -0.010686 -0.008256 6.90978 9.11036 21.18850 0.007542 0.002174 -0.001489 3.30455 4.16007 21.18850 0.007542 0.002174 -0.001489 3.15586 8.14376 18.88152 -0.020626 -0.037440 0.037286 3.84330 1.63466 12.60656 0.015956 -0.068628 -0.012731 6.76109 3.19346 18.88152 -0.020626 -0.037440 0.037286 0.23806 6.58496 12.60656 0.015956 -0.068628 -0.012731 0.80314 2.39232 18.71947 0.006736 -0.000399 -0.017241 6.38163 7.58004 12.37912 -0.047001 0.055877 -0.005979 4.40837 7.34262 18.71947 0.006736 -0.000399 -0.017241 2.77639 2.62975 12.37912 -0.047001 0.055877 -0.005979 3.22454 8.80206 20.28824 0.015225 -0.004893 0.017106 3.86507 0.54773 11.66005 0.014367 -0.009485 -0.007783 6.82978 3.85177 20.28824 0.015225 -0.004893 0.017106 0.25984 5.49802 11.66005 0.014367 -0.009485 -0.007783 3.04195 9.18478 17.88898 0.002174 0.049153 -0.033821 3.61646 1.03408 14.04336 0.006700 -0.012536 0.018767 6.64718 4.23449 17.88898 0.002174 0.049153 -0.033821 0.01122 5.98437 14.04336 0.006700 -0.012536 0.018767 2.00185 7.20671 18.90519 -0.001346 0.004908 0.000627 5.17452 2.35043 12.69958 0.035867 -0.001942 0.007468 5.60708 2.25642 18.90519 -0.001346 0.004908 0.000627 1.56928 7.30073 12.69958 0.035867 -0.001942 0.007468 1.27047 0.76663 16.41996 0.001565 -0.003910 -0.000528 5.38943 8.89851 14.31121 -0.004257 -0.014550 -0.051202 4.87571 5.71693 16.41996 0.001565 -0.003910 -0.000528 1.78420 3.94822 14.31121 -0.004257 -0.014550 -0.051202 2.04068 5.02391 16.80836 0.015978 -0.012345 0.001950 4.85793 4.76202 13.73420 -0.003832 -0.019095 0.007819 5.64592 0.07362 16.80836 0.015978 -0.012345 0.001950 1.25269 9.71232 13.73420 -0.003832 -0.019095 0.007819 0.53292 7.82024 15.84172 0.026873 -0.013539 -0.015544 6.61810 1.93495 14.72853 -0.026294 0.019813 -0.049211 4.13815 2.86995 15.84172 0.026873 -0.013539 -0.015544 3.01286 6.88525 14.72853 -0.026294 0.019813 -0.049211 1.17052 0.61694 20.57387 0.007504 -0.025026 -0.000509 1.30710 7.94018 21.91379 0.001909 0.002688 0.036236 4.77576 5.56723 20.57387 0.007504 -0.025026 -0.000509 4.91233 2.98989 21.91379 0.001909 0.002688 0.036236 1.69293 5.40505 20.78023 0.017634 0.005179 0.020456 2.01529 2.72534 22.06933 -0.010836 -0.010851 -0.000066 5.29817 0.45475 20.78023 0.017634 0.005179 0.020456 5.62053 7.67563 22.06933 -0.010836 -0.010851 -0.000066 3.43407 5.05140 23.14246 0.006263 0.014179 -0.038447 3.23127 3.23092 19.43186 0.004424 0.003506 0.005877 7.03931 0.10110 23.14246 0.006263 0.014179 -0.038447 6.83650 8.18122 19.43186 0.004424 0.003506 0.005877 0.98692 1.38225 17.12175 0.006739 -0.003827 -0.002002 5.70870 8.37860 13.47270 0.001499 0.012568 0.023581 4.59216 6.33255 17.12175 0.006739 -0.003827 -0.002002 2.10347 3.42831 13.47270 0.001499 0.012568 0.023581 1.93587 0.18022 16.83372 -0.007976 0.004383 0.003476 4.71141 9.58715 14.03867 0.013351 -0.007860 0.011785 5.54111 5.13051 16.83372 -0.007976 0.004383 0.003476 1.10617 4.63686 14.03867 0.013351 -0.007860 0.011785 1.36728 4.42592 16.42685 -0.015617 0.004512 -0.001786 5.73330 5.23504 13.82337 0.017483 0.019875 0.004813 4.97251 9.37622 16.42685 -0.015617 0.004512 -0.001786 2.12806 0.28474 13.82337 0.017483 0.019875 0.004813 1.61517 5.90526 16.77414 -0.016460 0.042133 0.000587 4.99083 3.96856 13.14371 -0.018677 -0.015677 -0.008208 5.22041 0.95496 16.77414 -0.016460 0.042133 0.000587 1.38559 8.91885 13.14371 -0.018677 -0.015677 -0.008208 1.48423 7.81226 15.56927 -0.030811 0.003326 0.008092 6.05352 2.05059 13.84787 0.027199 -0.007541 0.026123 5.08946 2.86197 15.56927 -0.030811 0.003326 0.008092 2.44829 7.00088 13.84787 0.027199 -0.007541 0.026123 0.17225 7.11736 15.18208 0.004390 0.004086 0.010764 0.23148 2.44621 14.56553 -0.004776 -0.002779 -0.001656 3.77749 2.16706 15.18208 0.004390 0.004086 0.010764 3.83671 7.39650 14.56553 -0.004776 -0.002779 -0.001656 0.97775 1.21056 19.77059 0.005343 0.014004 0.001381 1.21747 6.98352 21.67683 -0.006175 -0.018548 -0.000141 4.58299 6.16085 19.77059 0.005343 0.014004 0.001381 4.82271 2.03322 21.67683 -0.006175 -0.018548 -0.000141 1.98907 0.09057 20.33703 0.008262 0.006187 0.008533 2.11223 8.21434 21.37772 0.001884 -0.004405 0.002599 5.59431 5.04087 20.33703 0.008262 0.006187 0.008533 5.71746 3.26404 21.37772 0.001884 -0.004405 0.002599 0.89281 4.83463 20.54418 -0.003785 0.003249 -0.004085 1.17312 3.05853 22.42109 -0.024740 0.008811 -0.007134 4.49805 -0.11567 20.54418 -0.003785 0.003249 -0.004085 4.77835 8.00883 22.42109 -0.024740 0.008811 -0.007134 1.84938 6.00354 19.97753 0.005221 0.016431 -0.019054 1.74996 1.92327 21.52505 0.001548 0.005994 0.020407 5.45462 1.05325 19.97753 0.005221 0.016431 -0.019054 5.35519 6.87357 21.52505 0.001548 0.005994 0.020407 2.71126 5.50572 23.60728 -0.029291 0.005961 0.001523 2.41966 3.10118 18.88772 -0.007914 0.002284 -0.011509 6.31649 0.55542 23.60728 -0.029291 0.005961 0.001523 6.02490 8.05148 18.88772 -0.007914 0.002284 -0.011509 0.21875 -0.54034 23.76267 0.018424 -0.008792 0.028655 0.42347 7.86087 18.93934 0.004030 0.003475 -0.007527 3.82399 4.40995 23.76267 0.018424 -0.008792 0.028655 4.02870 2.91057 18.93934 0.004030 0.003475 -0.007527 ----------------------------------------------------------------------------------- total drift: 0.036250 -0.016748 0.034992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5996966422 eV energy without entropy= -504.5868038815 energy(sigma->0) = -504.59325026 d Force = 0.2413040E-03[ 0.490E-05, 0.478E-03] d Energy = 0.2383961E-03 0.291E-05 d Force =-0.1183620E+01[-0.118E+01,-0.119E+01] d Ewald =-0.1183620E+01-0.371E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2556389E-04 (-0.3669743E-01) number of electron 319.9999988 magnetization augmentation part 24.2890607 magnetization free energy = -0.499356204464E+03 energy without entropy= -0.499343009285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7586079E-03 (-0.8130762E-03) number of electron 319.9999988 magnetization augmentation part 24.2937065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8949 0.8949 free energy = -0.499356963072E+03 energy without entropy= -0.499345198895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2671790E-03 (-0.3977987E-04) number of electron 319.9999988 magnetization augmentation part 24.2804860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6559 1.0507 0.2612 free energy = -0.499357230251E+03 energy without entropy= -0.499341345174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3519389E-03 (-0.1961139E-04) number of electron 319.9999988 magnetization augmentation part 24.2924222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 1.7948 1.0167 0.2088 free energy = -0.499356878312E+03 energy without entropy= -0.499344686209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1931561E-04 (-0.9608093E-05) number of electron 319.9999988 magnetization augmentation part 24.2902731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 2.1070 1.0143 1.0143 0.2078 free energy = -0.499356858996E+03 energy without entropy= -0.499343905136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4455324E-06 (-0.1822082E-05) number of electron 319.9999988 magnetization augmentation part 24.2902731 magnetization free energy = -0.499356859442E+03 energy without entropy= -0.499344020343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5352 2 -41.5352 3 -44.5080 4 -44.5080 5 -99.8477 6 -95.9992 7 -99.8477 8 -95.9990 9 -79.6388 10 -75.6842 11 -79.6388 12 -75.6847 13 -79.8533 14 -75.2878 15 -79.8533 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68914 -6.71437 -5.84059 0.02294 0.14102 -0.07257 ------------------------------------------------------------------------------------- Total 3.20037 -2.19265 -2.26134 -0.04795 0.42721 0.00741 in kB 2.76256 -1.89270 -1.95200 -0.04139 0.36877 0.00639 external pressure = -0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.157E-03 -.721E-03 0.384E+02 0.546E+01 -.626E+01 -.449E+02 -.647E+01 0.189E+01 0.659E+01 0.999E+00 0.434E+01 0.243E-04 0.208E-04 0.758E-03 -.355E+02 0.505E+02 -.238E+03 0.391E+02 -.561E+02 0.244E+03 -.354E+01 0.559E+01 -.516E+01 -.142E-03 0.132E-03 -.837E-03 -.321E+02 0.205E+02 -.108E+02 0.383E+02 -.230E+02 0.694E+01 -.627E+01 0.250E+01 0.382E+01 0.118E-03 -.347E-04 0.812E-03 -.355E+02 0.505E+02 -.238E+03 0.391E+02 -.561E+02 0.244E+03 -.354E+01 0.559E+01 -.516E+01 -.142E-03 0.134E-03 -.836E-03 -.321E+02 0.205E+02 -.108E+02 0.383E+02 -.230E+02 0.694E+01 -.627E+01 0.250E+01 0.382E+01 0.118E-03 -.676E-05 0.875E-03 ----------------------------------------------------------------------------------------------- 0.195E+02 0.520E+02 0.989E+02 -.142E-12 -.107E-13 0.387E-11 -.195E+02 -.521E+02 -.992E+02 0.319E-02 -.929E-03 0.273E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14002 -0.09602 15.12742 -0.016069 -0.006459 -0.006056 3.46522 4.85427 15.12742 -0.016069 -0.006459 -0.006056 6.91024 9.11043 21.18829 0.010420 0.001151 0.002586 3.30500 4.16014 21.18829 0.010420 0.001151 0.002586 3.15549 8.14427 18.88284 -0.000849 -0.010390 0.009163 3.84350 1.63334 12.60700 -0.028841 -0.020441 -0.043566 6.76072 3.19397 18.88284 -0.000849 -0.010390 0.009163 0.23827 6.58363 12.60700 -0.028841 -0.020441 -0.043566 0.80277 2.39316 18.71934 0.010894 -0.006191 -0.012434 6.38079 7.57917 12.37832 -0.008066 0.014138 0.008305 4.40801 7.34345 18.71934 0.010894 -0.006191 -0.012434 2.77556 2.62887 12.37832 -0.008066 0.014138 0.008305 3.22572 8.80206 20.28957 0.009454 -0.011166 0.017601 3.86554 0.54636 11.66075 0.013845 -0.017988 -0.005795 6.83095 3.85177 20.28957 0.009454 -0.011166 0.017601 0.26030 5.49665 11.66075 0.013845 -0.017988 -0.005795 3.04171 9.18611 17.89032 -0.000628 0.025862 -0.016482 3.61681 1.03390 14.04354 0.002906 -0.020571 0.031070 6.64694 4.23582 17.89032 -0.000628 0.025862 -0.016482 0.01157 5.98419 14.04354 0.002906 -0.020571 0.031070 2.00179 7.20723 18.90626 -0.008161 0.001839 0.002892 5.17407 2.34976 12.69917 0.042373 0.001500 0.011633 5.60703 2.25693 18.90626 -0.008161 0.001839 0.002892 1.56883 7.30005 12.69917 0.042373 0.001500 0.011633 1.27043 0.76562 16.42051 -0.019338 0.018436 -0.001574 5.38973 8.89787 14.31018 -0.020507 0.008894 -0.018551 4.87567 5.71592 16.42051 -0.019338 0.018436 -0.001574 1.78450 3.94758 14.31018 -0.020507 0.008894 -0.018551 2.04026 5.02552 16.80680 -0.008653 -0.009516 -0.001867 4.85816 4.76077 13.73506 0.010656 -0.016164 0.003677 5.64549 0.07522 16.80680 -0.008653 -0.009516 -0.001867 1.25293 9.71107 13.73506 0.010656 -0.016164 0.003677 0.53265 7.81964 15.84173 -0.002539 -0.010170 -0.000957 6.61820 1.93519 14.72808 -0.027943 0.014871 -0.049107 4.13789 2.86935 15.84173 -0.002539 -0.010170 -0.000957 3.01296 6.88548 14.72808 -0.027943 0.014871 -0.049107 1.17097 0.61649 20.57399 -0.008821 0.002444 -0.008192 1.30690 7.93984 21.91410 0.012532 -0.019242 0.020866 4.77621 5.56679 20.57399 -0.008821 0.002444 -0.008192 4.91214 2.98954 21.91410 0.012532 -0.019242 0.020866 1.69348 5.40522 20.78059 0.020827 0.014278 0.005552 2.01503 2.72582 22.06934 -0.010364 -0.000965 0.006289 5.29871 0.45492 20.78059 0.020827 0.014278 0.005552 5.62026 7.67611 22.06934 -0.010364 -0.000965 0.006289 3.43504 5.05219 23.14191 -0.001869 0.003274 0.000686 3.23194 3.23171 19.43158 -0.008493 -0.001169 -0.007671 7.04028 0.10189 23.14191 -0.001869 0.003274 0.000686 6.83717 8.18200 19.43158 -0.008493 -0.001169 -0.007671 0.98726 1.38164 17.12251 0.009075 -0.011538 -0.013096 5.70895 8.37841 13.47261 0.006746 -0.001077 -0.003333 4.59249 6.33194 17.12251 0.009075 -0.011538 -0.013096 2.10371 3.42811 13.47261 0.006746 -0.001077 -0.003333 1.93542 0.17940 16.83425 0.005126 -0.007514 0.010592 4.71165 9.58705 14.03848 0.018767 -0.016346 0.010014 5.54065 5.12970 16.83425 0.005126 -0.007514 0.010592 1.10641 4.63675 14.03848 0.018767 -0.016346 0.010014 1.36605 4.42668 16.42713 -0.002749 0.013649 0.005707 5.73365 5.23453 13.82389 0.001817 0.008765 0.001374 4.97129 9.37697 16.42713 -0.002749 0.013649 0.005707 2.12841 0.28423 13.82389 0.001817 0.008765 0.001374 1.61370 5.90675 16.77208 -0.007465 0.029871 0.000584 4.99033 3.96730 13.14393 -0.016175 -0.006287 -0.002658 5.21893 0.95646 16.77208 -0.007465 0.029871 0.000584 1.38510 8.91760 13.14393 -0.016175 -0.006287 -0.002658 1.48317 7.81299 15.56951 0.001973 0.003705 -0.001701 6.05373 2.05038 13.84744 0.027231 -0.005879 0.026990 5.08840 2.86270 15.56951 0.001973 0.003705 -0.001701 2.44850 7.00067 13.84744 0.027231 -0.005879 0.026990 0.17254 7.11704 15.18189 0.001166 0.000072 0.007616 0.23141 2.44650 14.56494 -0.000697 -0.001651 -0.002476 3.77778 2.16675 15.18189 0.001166 0.000072 0.007616 3.83664 7.39680 14.56494 -0.000697 -0.001651 -0.002476 0.97860 1.21153 19.77116 0.006333 0.004195 0.008294 1.21786 6.98276 21.67583 -0.005359 0.004322 0.007859 4.58384 6.16183 19.77116 0.006333 0.004195 0.008294 4.82310 2.03247 21.67583 -0.005359 0.004322 0.007859 1.98988 0.09159 20.33761 0.020210 -0.003941 0.004212 2.11226 8.21431 21.37788 -0.007611 -0.005076 0.012131 5.59511 5.04188 20.33761 0.020210 -0.003941 0.004212 5.71750 3.26401 21.37788 -0.007611 -0.005076 0.012131 0.89349 4.83461 20.54409 -0.001659 0.005615 -0.002019 1.17220 3.05941 22.41926 -0.023310 0.009678 -0.007161 4.49873 -0.11569 20.54409 -0.001659 0.005615 -0.002019 4.77743 8.00970 22.41926 -0.023310 0.009678 -0.007161 1.85032 6.00390 19.97746 0.001647 0.007378 -0.006474 1.75028 1.92372 21.52565 0.000138 -0.004352 0.014536 5.45556 1.05360 19.97746 0.001647 0.007378 -0.006474 5.35551 6.87401 21.52565 0.000138 -0.004352 0.014536 2.71028 5.50553 23.60599 -0.007566 -0.006034 -0.014123 2.41959 3.10141 18.88810 0.002149 0.004333 -0.004361 6.31552 0.55523 23.60599 -0.007566 -0.006034 -0.014123 6.02482 8.05171 18.88810 0.002149 0.004333 -0.004361 0.21830 -0.54038 23.76341 0.005405 0.014539 0.002725 0.42345 7.86034 18.93866 0.002042 0.007317 -0.003297 3.82354 4.40992 23.76341 0.005405 0.014539 0.002725 4.02868 2.91004 18.93866 0.002042 0.007317 -0.003297 ----------------------------------------------------------------------------------- total drift: 0.013400 -0.029643 0.044679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6007202468 eV energy without entropy= -504.5878811485 energy(sigma->0) = -504.59430070 d Force = 0.1028742E-02[ 0.633E-03, 0.142E-02] d Energy = 0.1023605E-02 0.514E-05 d Force = 0.3345823E+01[ 0.335E+01, 0.334E+01] d Ewald = 0.3345825E+01-0.192E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001024 1 .order -0.001029 -0.001425 -0.000633 (g-gl).g = 0.401E-02 g.g = 0.454E-02 gl.gl = 0.439E-02 g(Force) = 0.454E-02 g(Stress)= 0.000E+00 ortho = 0.215E-04 gamma = 0.91489 trial = 0.31212 opt step = 0.56164 (harmonic = 0.56164) maximal distance =0.00288250 next E = -504.600978 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4762382E-03 (-0.2345957E-01) number of electron 319.9999989 magnetization augmentation part 24.2882304 magnetization free energy = -0.499356382758E+03 energy without entropy= -0.499343254623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4872360E-03 (-0.5366069E-03) number of electron 319.9999989 magnetization augmentation part 24.2914211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 0.8972 free energy = -0.499356869994E+03 energy without entropy= -0.499344719530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1546726E-03 (-0.8997045E-04) number of electron 319.9999989 magnetization augmentation part 24.2822899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6641 1.0601 0.2682 free energy = -0.499357024667E+03 energy without entropy= -0.499341987899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2068712E-03 (-0.5263944E-04) number of electron 319.9999989 magnetization augmentation part 24.2908826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 1.7101 1.0122 0.2134 free energy = -0.499356817795E+03 energy without entropy= -0.499344496574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6024475E-05 (-0.1275820E-04) number of electron 319.9999989 magnetization augmentation part 24.2880815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8677 1.9168 1.0088 0.2096 0.3354 free energy = -0.499356823820E+03 energy without entropy= -0.499343543553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1794853E-04 (-0.2711839E-04) number of electron 319.9999989 magnetization augmentation part 24.2895322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 2.1790 1.0512 1.0512 0.2071 0.2510 free energy = -0.499356805871E+03 energy without entropy= -0.499343976625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1964600E-05 (-0.1979147E-05) number of electron 319.9999989 magnetization augmentation part 24.2895322 magnetization free energy = -0.499356803907E+03 energy without entropy= -0.499343921356E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5377 2 -41.5377 3 -44.5084 4 -44.5084 5 -99.8516 6 -96.0003 7 -99.8516 8 -96.0002 9 -79.6410 10 -75.6784 11 -79.6410 12 -75.6782 13 -79.8580 14 -75.2890 15 -79.8580 16 -75.2891 17 -79.1812 18 -76.1542 19 -79.1812 20 -76.1541 21 -79.5329 22 -75.9477 23 -79.5329 24 -75.9478 25 -78.3528 26 -77.0447 27 -78.3528 28 -77.0447 29 -78.5903 30 -76.5424 31 -78.5903 32 -76.5424 33 -77.5093 34 -77.3489 35 -77.5093 36 -77.3489 37 -80.5611 38 -80.5602 39 -80.5611 40 -80.5602 41 -80.4526 42 -80.8236 43 -80.4526 44 -80.8236 45 -81.7193 46 -79.7981 47 -81.7193 48 -79.7981 49 -42.2741 50 -39.5094 51 -42.2741 52 -39.5095 53 -42.0977 54 -40.2279 55 -42.0977 56 -40.2279 57 -42.3346 58 -39.7933 59 -42.3346 60 -39.7932 61 -42.2983 62 -39.7201 63 -42.2983 64 -39.7201 65 -41.2338 66 -39.6020 67 -41.2338 68 -39.6019 69 -40.1739 70 -41.1037 71 -40.1739 72 -41.1037 73 -43.3612 74 -44.0899 75 -43.3612 76 -44.0899 77 -43.8344 78 -43.7517 79 -43.8344 80 -43.7517 81 -43.4902 82 -44.9385 83 -43.4902 84 -44.9385 85 -43.3897 86 -43.8199 87 -43.3897 88 -43.8199 89 -45.5874 90 -43.1847 91 -45.5874 92 -43.1847 93 -45.4521 94 -43.0715 95 -45.4521 96 -43.0715 E-fermi : -1.8204 XC(G=0): -4.3174 alpha+bet : -3.1374 Fermi energy: -1.8203741216 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3005 2.00000 2 -28.2833 2.00000 3 -26.3934 2.00000 4 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-0.014250 0.23843 6.58257 12.60735 -0.064453 0.018401 -0.068605 0.80248 2.39382 18.71925 0.013966 -0.010705 -0.008190 6.38012 7.57847 12.37767 0.022741 -0.017641 0.016444 4.40771 7.34412 18.71925 0.013966 -0.010705 -0.008190 2.77488 2.62817 12.37767 0.022741 -0.017641 0.016444 3.22666 8.80206 20.29063 0.005945 -0.013430 0.017596 3.86591 0.54526 11.66131 0.015250 -0.024480 -0.007510 6.83189 3.85177 20.29063 0.005945 -0.013430 0.017596 0.26067 5.49556 11.66131 0.015250 -0.024480 -0.007510 3.04151 9.18717 17.89139 -0.002792 0.007417 0.002832 3.61709 1.03375 14.04369 -0.000290 -0.028405 0.042188 6.64675 4.23688 17.89139 -0.002792 0.007417 0.002832 0.01186 5.98405 14.04369 -0.000290 -0.028405 0.042188 2.00175 7.20764 18.90712 -0.012710 -0.003204 0.004492 5.17371 2.34922 12.69885 0.049921 0.004356 0.014945 5.60699 2.25735 18.90712 -0.012710 -0.003204 0.004492 1.56848 7.29952 12.69885 0.049921 0.004356 0.014945 1.27040 0.76482 16.42096 -0.033393 0.034649 -0.000589 5.38997 8.89736 14.30936 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0.019578 0.000668 1.38470 8.91659 13.14412 -0.014213 0.000892 0.001867 1.48232 7.81358 15.56969 0.028157 0.003905 -0.009583 6.05390 2.05021 13.84710 0.027060 -0.004691 0.027526 5.08755 2.86328 15.56969 0.028157 0.003905 -0.009583 2.44866 7.00051 13.84710 0.027060 -0.004691 0.027526 0.17277 7.11679 15.18175 -0.001573 -0.003259 0.005194 0.23135 2.44674 14.56447 0.002406 -0.000872 -0.003190 3.77801 2.16649 15.18175 -0.001573 -0.003259 0.005194 3.83659 7.39703 14.56447 0.002406 -0.000872 -0.003190 0.97928 1.21231 19.77163 0.007084 -0.003940 0.014234 1.21817 6.98216 21.67503 -0.005014 0.022454 0.014651 4.58451 6.16261 19.77163 0.007084 -0.003940 0.014234 4.82340 2.03187 21.67503 -0.005014 0.022454 0.014651 1.99052 0.09240 20.33808 0.029584 -0.011996 0.000979 2.11229 8.21428 21.37801 -0.015421 -0.005827 0.020052 5.59576 5.04270 20.33808 0.029584 -0.011996 0.000979 5.71753 3.26399 21.37801 -0.015421 -0.005827 0.020052 0.89404 4.83460 20.54402 -0.000063 0.007314 -0.000135 1.17146 3.06011 22.41779 -0.022436 0.010352 -0.006884 4.49927 -0.11570 20.54402 -0.000063 0.007314 -0.000135 4.77669 8.01040 22.41779 -0.022436 0.010352 -0.006884 1.85107 6.00418 19.97740 -0.001336 0.000049 0.003722 1.75053 1.92407 21.52612 -0.001169 -0.012803 0.010070 5.45631 1.05388 19.97740 -0.001336 0.000049 0.003722 5.35577 6.87437 21.52612 -0.001169 -0.012803 0.010070 2.70950 5.50538 23.60496 0.009310 -0.015424 -0.026165 2.41953 3.10160 18.88841 0.009887 0.005824 0.001261 6.31474 0.55508 23.60496 0.009310 -0.015424 -0.026165 6.02476 8.05189 18.88841 0.009887 0.005824 0.001261 0.21794 -0.54040 23.76400 -0.004904 0.032865 -0.017758 0.42343 7.85992 18.93812 0.000141 0.010332 0.000291 3.82318 4.40990 23.76400 -0.004904 0.032865 -0.017758 4.02867 2.90962 18.93812 0.000141 0.010332 0.000291 ----------------------------------------------------------------------------------- total drift: 0.011827 -0.024764 0.039701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6009789567 eV energy without entropy= -504.5880964055 energy(sigma->0) = -504.59453768 d Force = 0.2548027E-03[ 0.364E-05, 0.506E-03] d Energy = 0.2587099E-03-0.391E-05 d Force = 0.2679096E+01[ 0.268E+01, 0.268E+01] d Ewald = 0.2679096E+01-0.263E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1554644E-03 (-0.4175615E-01) number of electron 319.9999989 magnetization augmentation part 24.2887774 magnetization free energy = -0.499356650407E+03 energy without entropy= -0.499343977868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7871722E-03 (-0.8927798E-03) number of electron 319.9999989 magnetization augmentation part 24.2878689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 0.8511 free energy = -0.499357437579E+03 energy without entropy= -0.499344225671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1143131E-04 (-0.2066729E-04) number of electron 319.9999989 magnetization augmentation part 24.2918121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8027 0.8027 0.8027 free energy = -0.499357426148E+03 energy without entropy= -0.499345620241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5050365E-04 (-0.1228144E-04) number of electron 319.9999989 magnetization augmentation part 24.2835293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 1.6176 1.1706 0.2179 free energy = -0.499357476651E+03 energy without entropy= -0.499342991257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1072952E-03 (-0.1004688E-04) number of electron 319.9999989 magnetization augmentation part 24.2891454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 2.3775 1.0084 1.0084 0.2150 free energy = -0.499357369356E+03 energy without entropy= -0.499344653231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2624856E-05 (-0.4201709E-05) number of electron 319.9999989 magnetization augmentation part 24.2891454 magnetization free energy = -0.499357371981E+03 energy without entropy= -0.499344463687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5379 2 -41.5379 3 -44.5115 4 -44.5115 5 -99.8557 6 -95.9987 7 -99.8557 8 -95.9982 9 -79.6415 10 -75.6821 11 -79.6415 12 -75.6831 13 -79.8633 14 -75.2928 15 -79.8633 16 -75.2915 17 -79.1847 18 -76.1466 19 -79.1847 20 -76.1465 21 -79.5376 22 -75.9364 23 -79.5376 24 -75.9355 25 -78.3508 26 -77.0447 27 -78.3508 28 -77.0448 29 -78.5907 30 -76.5387 31 -78.5907 32 -76.5387 33 -77.5084 34 -77.3476 35 -77.5084 36 -77.3476 37 -80.5651 38 -80.5619 39 -80.5651 40 -80.5619 41 -80.4537 42 -80.8266 43 -80.4537 44 -80.8266 45 -81.7204 46 -79.8000 47 -81.7204 48 -79.8000 49 -42.2792 50 -39.5117 51 -42.2792 52 -39.5118 53 -42.0887 54 -40.2353 55 -42.0887 56 -40.2353 57 -42.3396 58 -39.7884 59 -42.3396 60 -39.7884 61 -42.2908 62 -39.7139 63 -42.2908 64 -39.7137 65 -41.2343 66 -39.6092 67 -41.2343 68 -39.6090 69 -40.1736 70 -41.1009 71 -40.1736 72 -41.1009 73 -43.3666 74 -44.0929 75 -43.3666 76 -44.0929 77 -43.8370 78 -43.7555 79 -43.8370 80 -43.7555 81 -43.4885 82 -44.9396 83 -43.4885 84 -44.9396 85 -43.3898 86 -43.8269 87 -43.3898 88 -43.8269 89 -45.5894 90 -43.1893 91 -45.5894 92 -43.1893 93 -45.4542 94 -43.0723 95 -45.4542 96 -43.0723 E-fermi : -1.8208 XC(G=0): -4.3169 alpha+bet : -3.1374 Fermi energy: -1.8207567727 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3008 2.00000 2 -28.2836 2.00000 3 -26.3953 2.00000 4 -26.3882 2.00000 5 -25.6226 2.00000 6 -25.5847 2.00000 7 -25.3517 2.00000 8 -25.3293 2.00000 9 -25.2152 2.00000 10 -25.0515 2.00000 11 -24.9068 2.00000 12 -24.9033 2.00000 13 -24.4695 2.00000 14 -24.4663 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78941.13661 79141.93032-85661.31788 -316.69446 549.00848 110.34333 Hartree 83750.62021 84009.41628-78055.78380 -128.15203 259.93843 91.66885 E(xc) -1470.19915 -1470.39428 -1473.06498 -0.99115 1.55173 0.16938 Local ************************159373.18073 397.58669 -738.35061 -206.10073 n-local -843.99111 -837.67841 -852.91511 -2.19367 1.85455 0.75363 augment 206.65167 210.64707 218.68833 3.02879 -4.66594 0.37777 Kinetic 6062.07487 6105.69632 6242.01774 47.34497 -68.89309 2.87695 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68987 -6.71190 -5.84060 0.02396 0.14096 -0.07085 ------------------------------------------------------------------------------------- Total 3.03958 -2.45533 -2.29692 -0.04689 0.58451 0.01833 in kB 2.62378 -2.11945 -1.98271 -0.04047 0.50455 0.01583 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 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-.231E+02 0.681E+01 -.626E+01 0.251E+01 0.382E+01 0.432E-04 0.423E-04 -.525E-03 ----------------------------------------------------------------------------------------------- 0.201E+02 0.517E+02 0.997E+02 0.810E-12 -.593E-12 -.925E-12 -.201E+02 -.517E+02 -.994E+02 0.622E-02 -.775E-02 -.173E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14175 -0.09646 15.12677 -0.006340 0.001933 -0.004536 3.46349 4.85384 15.12677 -0.006340 0.001933 -0.004536 6.91123 9.11057 21.18800 0.012032 -0.000210 0.007379 3.30599 4.16027 21.18800 0.012032 -0.000210 0.007379 3.15506 8.14535 18.88500 0.025838 0.008655 -0.029699 3.84292 1.63123 12.60678 -0.005316 0.034100 -0.026151 6.76029 3.19506 18.88500 0.025838 0.008655 -0.029699 0.23769 6.58153 12.60678 -0.005316 0.034100 -0.026151 0.80232 2.39449 18.71900 0.008549 -0.008118 -0.002654 6.37962 7.57734 12.37712 0.018337 -0.020228 0.013170 4.40756 7.34479 18.71900 0.008549 -0.008118 -0.002654 2.77439 2.62705 12.37712 0.018337 -0.020228 0.013170 3.22791 8.80186 20.29221 -0.003397 -0.014399 0.008946 3.86659 0.54354 11.66189 0.005745 -0.024883 -0.012947 6.83314 3.85157 20.29221 -0.003397 -0.014399 0.008946 0.26136 5.49384 11.66189 0.005745 -0.024883 -0.012947 3.04123 9.18860 17.89276 -0.003884 -0.005587 0.020316 3.61744 1.03315 14.04450 -0.009929 -0.021699 0.018369 6.64646 4.23831 17.89276 -0.003884 -0.005587 0.020316 0.01220 5.98345 14.04450 -0.009929 -0.021699 0.018369 2.00152 7.20811 18.90825 -0.002052 0.007087 0.003786 5.17400 2.34862 12.69867 0.004935 -0.008375 0.000118 5.60675 2.25781 18.90825 -0.002052 0.007087 0.003786 1.56877 7.29892 12.69867 0.004935 -0.008375 0.000118 1.26987 0.76432 16.42150 -0.004190 -0.001867 -0.006687 5.38979 8.89715 14.30838 -0.003359 0.003930 0.019026 4.87510 5.71462 16.42150 -0.004190 -0.001867 -0.006687 1.78455 3.94686 14.30838 -0.003359 0.003930 0.019026 2.03907 5.02828 16.80394 -0.029278 0.022871 0.001268 4.85886 4.75838 13.73662 0.009434 -0.000876 0.005683 5.64431 0.07798 16.80394 -0.029278 0.022871 0.001268 1.25362 9.70867 13.73662 0.009434 -0.000876 0.005683 0.53186 7.81850 15.84193 -0.018077 0.004299 0.022818 6.61794 1.93581 14.72656 0.000935 0.005393 -0.010625 4.13709 2.86821 15.84193 -0.018077 0.004299 0.022818 3.01270 6.88611 14.72656 0.000935 0.005393 -0.010625 1.17149 0.61601 20.57399 -0.003949 0.016640 -0.008583 1.30686 7.93867 21.91476 0.018834 -0.024655 0.009171 4.77672 5.56630 20.57399 -0.003949 0.016640 -0.008583 4.91209 2.98837 21.91476 0.018834 -0.024655 0.009171 1.69478 5.40583 20.78113 0.006165 0.009448 -0.015909 2.01439 2.72679 22.06955 -0.010686 0.013620 0.015488 5.30002 0.45553 20.78113 0.006165 0.009448 -0.015909 5.61962 7.67708 22.06955 -0.010686 0.013620 0.015488 3.43662 5.05352 23.14142 -0.009374 -0.005122 0.029476 3.23284 3.23302 19.43078 -0.012019 -0.008189 -0.014458 7.04186 0.10323 23.14142 -0.009374 -0.005122 0.029476 6.83808 8.18332 19.43078 -0.012019 -0.008189 -0.014458 0.98801 1.38029 17.12357 -0.000450 0.001293 -0.003575 5.70955 8.37788 13.47210 0.005252 -0.010475 -0.028300 4.59324 6.33058 17.12357 -0.000450 0.001293 -0.003575 2.10431 3.42758 13.47210 0.005252 -0.010475 -0.028300 1.93482 0.17769 16.83545 -0.004605 -0.000430 0.001660 4.71241 9.58651 14.03827 -0.000731 -0.002300 -0.005068 5.54006 5.12799 16.83545 -0.004605 -0.000430 0.001660 1.10718 4.63622 14.03827 -0.000731 -0.002300 -0.005068 1.36397 4.42834 16.42781 -0.003154 0.011645 0.005704 5.73411 5.23361 13.82480 -0.011022 -0.006658 -0.002537 4.96920 9.37863 16.42781 -0.003154 0.011645 0.005704 2.12888 0.28331 13.82480 -0.011022 -0.006658 -0.002537 1.61105 5.90971 16.76839 0.010442 -0.001153 -0.000470 4.98924 3.96507 13.14437 -0.006850 -0.000146 0.001633 5.21628 0.95942 16.76839 0.010442 -0.001153 -0.000470 1.38400 8.91536 13.14437 -0.006850 -0.000146 0.001633 1.48168 7.81436 15.56978 0.028286 0.003742 -0.011957 6.05450 2.04994 13.84708 0.008512 0.000515 -0.000334 5.08691 2.86407 15.56978 0.028286 0.003742 -0.011957 2.44927 7.00023 13.84708 0.008512 0.000515 -0.000334 0.17304 7.11642 15.18164 -0.007141 -0.013627 -0.003855 0.23132 2.44702 14.56383 -0.002191 -0.003264 -0.004188 3.77827 2.16613 15.18164 -0.007141 -0.013627 -0.003855 3.83655 7.39731 14.56383 -0.002191 -0.003264 -0.004188 0.98022 1.21322 19.77241 0.003734 -0.003518 0.005622 1.21848 6.98175 21.67426 -0.005490 0.012304 0.013523 4.58546 6.16351 19.77241 0.003734 -0.003518 0.005622 4.82371 2.03145 21.67426 -0.005490 0.012304 0.013523 1.99176 0.09323 20.33867 0.019111 -0.008175 0.002245 2.11210 8.21417 21.37847 -0.013264 -0.006211 0.021553 5.59699 5.04353 20.33867 0.019111 -0.008175 0.002245 5.71734 3.26387 21.37847 -0.013264 -0.006211 0.021553 0.89471 4.83469 20.54393 0.011171 0.014908 0.004738 1.17021 3.06113 22.41587 -0.018971 0.010073 -0.008571 4.49995 -0.11561 20.54393 0.011171 0.014908 0.004738 4.77545 8.01142 22.41587 -0.018971 0.010073 -0.008571 1.85199 6.00453 19.97739 -0.001549 -0.001092 0.006600 1.75083 1.92432 21.52686 -0.002047 -0.016845 0.007246 5.45722 1.05424 19.97739 -0.001549 -0.001092 0.006600 5.35607 6.87462 21.52686 -0.002047 -0.016845 0.007246 2.70867 5.50497 23.60330 0.006742 -0.012832 -0.023761 2.41960 3.10191 18.88881 0.001509 0.004253 -0.006153 6.31390 0.55467 23.60330 0.006742 -0.012832 -0.023761 6.02483 8.05221 18.88881 0.001509 0.004253 -0.006153 0.21742 -0.53995 23.76447 -0.004127 0.031318 -0.016901 0.42342 7.85955 18.93745 -0.002122 0.012908 0.002377 3.82266 4.41035 23.76447 -0.004127 0.031318 -0.016901 4.02865 2.90925 18.93745 -0.002122 0.012908 0.002377 ----------------------------------------------------------------------------------- total drift: 0.005529 -0.024300 0.061670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6020373041 eV energy without entropy= -504.5891290096 energy(sigma->0) = -504.59558316 d Force = 0.1041979E-02[ 0.648E-03, 0.144E-02] d Energy = 0.1058347E-02-0.164E-04 d Force = 0.6166311E+01[ 0.617E+01, 0.616E+01] d Ewald = 0.6166312E+01-0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001058 1 .order -0.001042 -0.001435 -0.000648 (g-gl).g = 0.462E-02 g.g = 0.469E-02 gl.gl = 0.454E-02 g(Force) = 0.469E-02 g(Stress)= 0.000E+00 ortho = 0.146E-04 gamma = 1.01554 trial = 0.30493 opt step = 0.55618 (harmonic = 0.55618) maximal distance =0.00322384 next E = -504.602288 (d E = -0.00131) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6047649E-03 (-0.2836699E-01) number of electron 319.9999989 magnetization augmentation part 24.2882455 magnetization free energy = -0.499356764591E+03 energy without entropy= -0.499344095524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5468168E-03 (-0.6238061E-03) number of electron 319.9999989 magnetization augmentation part 24.2874297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8244 0.8244 free energy = -0.499357311408E+03 energy without entropy= -0.499344178533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2107851E-04 (-0.8650900E-04) number of electron 319.9999989 magnetization augmentation part 24.2907191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 0.7997 0.4919 free energy = -0.499357332487E+03 energy without entropy= -0.499345378396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4418549E-04 (-0.6527667E-04) number of electron 319.9999989 magnetization augmentation part 24.2861064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 1.6047 1.1287 0.2544 free energy = -0.499357288301E+03 energy without entropy= -0.499343789125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1238038E-04 (-0.9010490E-05) number of electron 319.9999989 magnetization augmentation part 24.2907033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 1.9832 1.0912 0.3488 0.2377 free energy = -0.499357300681E+03 energy without entropy= -0.499345346993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3842061E-04 (-0.2676243E-04) number of electron 319.9999989 magnetization augmentation part 24.2876697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 2.3424 1.0413 1.0413 0.2793 0.2260 free energy = -0.499357262261E+03 energy without entropy= -0.499344298005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2298337E-05 (-0.3180767E-05) number of electron 319.9999989 magnetization augmentation part 24.2876697 magnetization free energy = -0.499357259963E+03 energy without entropy= -0.499344437869E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5377 2 -41.5377 3 -44.5136 4 -44.5136 5 -99.8585 6 -95.9970 7 -99.8585 8 -95.9967 9 -79.6413 10 -75.6858 11 -79.6413 12 -75.6858 13 -79.8681 14 -75.2945 15 -79.8681 16 -75.2945 17 -79.1870 18 -76.1416 19 -79.1870 20 -76.1413 21 -79.5411 22 -75.9261 23 -79.5411 24 -75.9260 25 -78.3483 26 -77.0446 27 -78.3483 28 -77.0447 29 -78.5902 30 -76.5355 31 -78.5902 32 -76.5355 33 -77.5083 34 -77.3462 35 -77.5083 36 -77.3461 37 -80.5680 38 -80.5635 39 -80.5680 40 -80.5635 41 -80.4549 42 -80.8292 43 -80.4549 44 -80.8292 45 -81.7212 46 -79.8013 47 -81.7212 48 -79.8013 49 -42.2833 50 -39.5138 51 -42.2833 52 -39.5139 53 -42.0808 54 -40.2419 55 -42.0808 56 -40.2419 57 -42.3433 58 -39.7843 59 -42.3433 60 -39.7844 61 -42.2845 62 -39.7090 63 -42.2845 64 -39.7089 65 -41.2342 66 -39.6158 67 -41.2342 68 -39.6156 69 -40.1735 70 -41.0983 71 -40.1735 72 -41.0983 73 -43.3710 74 -44.0955 75 -43.3710 76 -44.0955 77 -43.8386 78 -43.7582 79 -43.8386 80 -43.7582 81 -43.4866 82 -44.9402 83 -43.4866 84 -44.9402 85 -43.3898 86 -43.8321 87 -43.3898 88 -43.8321 89 -45.5903 90 -43.1929 91 -45.5903 92 -43.1929 93 -45.4552 94 -43.0728 95 -45.4552 96 -43.0728 E-fermi : -1.8210 XC(G=0): -4.3165 alpha+bet : -3.1374 Fermi energy: -1.8210056826 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3007 2.00000 2 -28.2834 2.00000 3 -26.3965 2.00000 4 -26.3894 2.00000 5 -25.6251 2.00000 6 -25.5873 2.00000 7 -25.3541 2.00000 8 -25.3316 2.00000 9 -25.2167 2.00000 10 -25.0538 2.00000 11 -24.9082 2.00000 12 -24.9037 2.00000 13 -24.4711 2.00000 14 -24.4679 2.00000 15 -24.4124 2.00000 16 -24.3919 2.00000 17 -24.1387 2.00000 18 -24.1334 2.00000 19 -24.1175 2.00000 20 -24.1041 2.00000 21 -23.9554 2.00000 22 -23.8350 2.00000 23 -23.3424 2.00000 24 -23.3285 2.00000 25 -23.1003 2.00000 26 -23.0860 2.00000 27 -22.1849 2.00000 28 -22.1816 2.00000 29 -21.8202 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2.00000 80 -9.5810 2.00000 81 -9.5694 2.00000 82 -9.5045 2.00000 83 -9.4332 2.00000 84 -9.3918 2.00000 85 -9.1508 2.00000 86 -8.6827 2.00000 87 -8.6680 2.00000 88 -8.5005 2.00000 89 -8.4833 2.00000 90 -8.3755 2.00000 91 -8.3182 2.00000 92 -8.2797 2.00000 93 -8.2318 2.00000 94 -8.1881 2.00000 95 -8.1353 2.00000 96 -8.1177 2.00000 97 -7.9796 2.00000 98 -7.9770 2.00000 99 -7.8850 2.00000 100 -7.8026 2.00000 101 -7.7822 2.00000 102 -7.7514 2.00000 103 -7.7171 2.00000 104 -7.7110 2.00000 105 -7.6462 2.00000 106 -7.6371 2.00000 107 -7.6248 2.00000 108 -7.5623 2.00000 109 -7.5418 2.00000 110 -7.5076 2.00000 111 -7.4897 2.00000 112 -7.4481 2.00000 113 -7.4296 2.00000 114 -7.2204 2.00000 115 -7.0947 2.00000 116 -6.9430 2.00000 117 -6.7707 2.00000 118 -6.7433 2.00000 119 -6.7044 2.00000 120 -6.6727 2.00000 121 -6.6312 2.00000 122 -6.5980 2.00000 123 -6.4963 2.00000 124 -6.4201 2.00000 125 -6.2603 2.00000 126 -6.0989 2.00000 127 -6.0142 2.00000 128 -5.9858 2.00000 129 -5.9121 2.00000 130 -5.9097 2.00000 131 -5.8632 2.00000 132 -5.7909 2.00000 133 -5.4012 2.00000 134 -5.3227 2.00000 135 -5.2407 2.00000 136 -5.2045 2.00000 137 -5.0122 2.00000 138 -4.9509 2.00000 139 -4.8615 2.00000 140 -4.7189 2.00000 141 -4.5314 2.00000 142 -4.4409 2.00000 143 -4.3894 2.00000 144 -4.2880 2.00000 145 -4.2190 2.00000 146 -4.1515 2.00000 147 -3.9174 2.00000 148 -3.8888 2.00000 149 -3.7655 2.00000 150 -3.7579 2.00000 151 -3.6618 2.00000 152 -3.6570 2.00000 153 -3.4586 2.00000 154 -3.3850 2.00000 155 -2.4550 2.00000 156 -2.3836 2.00000 157 -2.2028 2.00000 158 -2.1101 2.00000 159 -1.9030 1.97959 160 -1.8706 1.83955 161 -1.8051 0.65290 162 -0.5906 0.00000 163 -0.0726 0.00000 164 -0.0275 0.00000 165 0.6331 0.00000 166 1.0168 0.00000 167 1.4613 0.00000 168 1.5609 0.00000 169 1.7551 0.00000 170 1.8476 0.00000 171 2.0513 0.00000 172 2.1704 0.00000 173 2.4346 0.00000 174 2.4794 0.00000 175 2.6624 0.00000 176 2.6941 0.00000 177 2.8197 0.00000 178 2.8991 0.00000 179 2.9720 0.00000 180 3.0689 0.00000 181 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length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.327E+01 -.781E+00 0.148E+03 -.248E+01 0.988E+00 -.149E+03 -.818E+00 -.204E+00 0.137E+01 -.385E-04 -.380E-03 0.419E-03 0.327E+01 -.782E+00 0.148E+03 -.248E+01 0.988E+00 -.149E+03 -.818E+00 -.204E+00 0.137E+01 -.170E-03 0.264E-03 0.470E-03 0.333E+01 -.276E+01 -.279E+03 -.356E+01 0.220E+01 0.278E+03 0.236E+00 0.573E+00 0.128E+01 -.737E-04 0.710E-04 -.441E-03 0.333E+01 -.276E+01 -.279E+03 -.356E+01 0.220E+01 0.278E+03 0.236E+00 0.573E+00 0.128E+01 -.750E-04 0.840E-04 -.438E-03 -.567E+01 -.118E+02 -.290E+03 0.445E+01 0.133E+02 0.284E+03 0.125E+01 -.151E+01 0.545E+01 0.287E-03 -.340E-03 0.184E-02 0.475E+01 0.515E+01 0.994E+03 -.621E+01 -.770E+01 -.100E+04 0.151E+01 0.259E+01 0.626E+01 -.145E-04 -.639E-04 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0.383E-03 -.392E-02 0.208E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14260 -0.09668 15.12645 -0.000986 0.006132 -0.003472 3.46263 4.85362 15.12645 -0.000986 0.006132 -0.003472 6.91174 9.11064 21.18791 0.011224 -0.000326 0.007163 3.30651 4.16034 21.18791 0.011224 -0.000326 0.007163 3.15494 8.14591 18.88591 0.034345 0.006943 -0.042303 3.84231 1.63037 12.60630 0.043022 0.045698 0.006681 6.76018 3.19562 18.88591 0.034345 0.006943 -0.042303 0.23707 6.58067 12.60630 0.043022 0.045698 0.006681 0.80219 2.39505 18.71880 0.004103 -0.007965 0.002542 6.37921 7.57641 12.37666 0.012510 -0.023030 0.007919 4.40743 7.34534 18.71880 0.004103 -0.007965 0.002542 2.77398 2.62612 12.37666 0.012510 -0.023030 0.007919 3.22894 8.80170 20.29351 -0.010723 -0.013384 0.002726 3.86716 0.54212 11.66237 -0.000635 -0.029587 -0.020285 6.83417 3.85140 20.29351 -0.010723 -0.013384 0.002726 0.26192 5.49242 11.66237 -0.000635 -0.029587 -0.020285 3.04100 9.18978 17.89389 -0.005530 -0.013902 0.036020 3.61772 1.03266 14.04516 -0.016804 -0.011732 0.002323 6.64623 4.23948 17.89389 -0.005530 -0.013902 0.036020 0.01249 5.98296 14.04516 -0.016804 -0.011732 0.002323 2.00132 7.20849 18.90918 0.009968 0.014272 0.002934 5.17424 2.34813 12.69853 -0.031433 -0.017332 -0.010669 5.60656 2.25820 18.90918 0.009968 0.014272 0.002934 1.56900 7.29842 12.69853 -0.031433 -0.017332 -0.010669 1.26943 0.76392 16.42195 0.015891 -0.029564 -0.016287 5.38964 8.89698 14.30758 0.018682 -0.017357 0.030124 4.87466 5.71421 16.42195 0.015891 -0.029564 -0.016287 1.78440 3.94669 14.30758 0.018682 -0.017357 0.030124 2.03838 5.02950 16.80261 -0.031910 0.048102 0.006986 4.85928 4.75723 13.73734 0.006582 0.000081 0.010840 5.64361 0.07920 16.80261 -0.031910 0.048102 0.006986 1.25405 9.70752 13.73734 0.006582 0.000081 0.010840 0.53138 7.81795 15.84208 -0.010861 0.013205 0.033279 6.61766 1.93617 14.72561 0.026491 -0.000351 0.022461 4.13661 2.86766 15.84208 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9.58614 14.03822 -0.020356 0.014984 -0.016152 5.53987 5.12711 16.83608 -0.020989 0.013269 -0.010290 1.10765 4.63585 14.03822 -0.020356 0.014984 -0.016152 1.36305 4.42920 16.42818 -0.012057 0.004052 0.000948 5.73427 5.23319 13.82521 -0.011511 -0.011866 -0.003418 4.96829 9.37950 16.42818 -0.012057 0.004052 0.000948 2.12904 0.28289 13.82521 -0.011511 -0.011866 -0.003418 1.60984 5.91117 16.76671 0.019203 -0.018445 -0.001022 4.98866 3.96405 13.14458 -0.000793 -0.000961 0.001818 5.21507 0.96087 16.76671 0.019203 -0.018445 -0.001022 1.38342 8.91435 13.14458 -0.000793 -0.000961 0.001818 1.48115 7.81501 15.56986 0.028097 0.003631 -0.013437 6.05500 2.04971 13.84706 -0.006877 0.004806 -0.023131 5.08639 2.86471 15.56986 0.028097 0.003631 -0.013437 2.44976 7.00000 13.84706 -0.006877 0.004806 -0.023131 0.17325 7.11612 15.18155 -0.011597 -0.021826 -0.010811 0.23129 2.44725 14.56331 -0.005725 -0.004988 -0.004771 3.77849 2.16583 15.18155 -0.011597 -0.021826 -0.010811 3.83652 7.39754 14.56331 -0.005725 -0.004988 -0.004771 0.98100 1.21397 19.77305 0.000937 -0.003189 -0.001243 1.21873 6.98141 21.67362 -0.005890 0.004680 0.012901 4.58623 6.16426 19.77305 0.000937 -0.003189 -0.001243 4.82397 2.03111 21.67362 -0.005890 0.004680 0.012901 1.99278 0.09392 20.33916 0.010300 -0.005021 0.003514 2.11195 8.21407 21.37885 -0.011867 -0.006601 0.023149 5.59801 5.04421 20.33916 0.010300 -0.005021 0.003514 5.71718 3.26378 21.37885 -0.011867 -0.006601 0.023149 0.89527 4.83476 20.54386 0.020548 0.021321 0.009062 1.16919 3.06196 22.41428 -0.015376 0.009449 -0.010466 4.50050 -0.11553 20.54386 0.020548 0.021321 0.009062 4.77442 8.01226 22.41428 -0.015376 0.009449 -0.010466 1.85274 6.00482 19.97738 -0.001881 -0.002070 0.009388 1.75108 1.92453 21.52748 -0.002843 -0.019937 0.005260 5.45797 1.05453 19.97738 -0.001881 -0.002070 0.009388 5.35632 6.87483 21.52748 -0.002843 -0.019937 0.005260 2.70798 5.50462 23.60194 0.005603 -0.011236 -0.022416 2.41966 3.10217 18.88915 -0.005432 0.003023 -0.011971 6.31322 0.55433 23.60194 0.005603 -0.011236 -0.022416 6.02489 8.05246 18.88915 -0.005432 0.003023 -0.011971 0.21699 -0.53957 23.76486 -0.003936 0.030770 -0.016912 0.42341 7.85924 18.93690 -0.004216 0.015135 0.004383 3.82223 4.41072 23.76486 -0.003936 0.030770 -0.016912 4.02864 2.90894 18.93690 -0.004216 0.015135 0.004383 ----------------------------------------------------------------------------------- total drift: 0.007882 -0.027240 0.059649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6023297005 eV energy without entropy= -504.5895076065 energy(sigma->0) = -504.59591865 d Force = 0.2909699E-03[ 0.477E-04, 0.534E-03] d Energy = 0.2923964E-03-0.143E-05 d Force = 0.5086905E+01[ 0.509E+01, 0.508E+01] d Ewald = 0.5086906E+01-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1798249E-03 (-0.4028388E-01) number of electron 319.9999989 magnetization augmentation part 24.2884482 magnetization free energy = -0.499357082436E+03 energy without entropy= -0.499344239004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8057788E-03 (-0.8951227E-03) number of electron 319.9999989 magnetization augmentation part 24.2914372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 0.9670 free energy = -0.499357888215E+03 energy without entropy= -0.499346030646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1578161E-03 (-0.3583359E-04) number of electron 319.9999989 magnetization augmentation part 24.2805795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 1.0563 0.3268 free energy = -0.499358046031E+03 energy without entropy= -0.499342773218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2253742E-03 (-0.1939301E-04) number of electron 319.9999989 magnetization augmentation part 24.2919606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.8734 0.9680 0.2148 free energy = -0.499357820657E+03 energy without entropy= -0.499346212078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4749042E-04 (-0.9584081E-05) number of electron 319.9999989 magnetization augmentation part 24.2890109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0743 2.1511 0.9661 0.9661 0.2139 free energy = -0.499357773166E+03 energy without entropy= -0.499345095377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2086803E-05 (-0.2003141E-05) number of electron 319.9999989 magnetization augmentation part 24.2890109 magnetization free energy = -0.499357775253E+03 energy without entropy= -0.499345101715E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5364 2 -41.5364 3 -44.5174 4 -44.5174 5 -99.8580 6 -95.9963 7 -99.8580 8 -95.9961 9 -79.6436 10 -75.6916 11 -79.6436 12 -75.6921 13 -79.8626 14 -75.2872 15 -79.8626 16 -75.2866 17 -79.1943 18 -76.1341 19 -79.1943 20 -76.1340 21 -79.5360 22 -75.9306 23 -79.5360 24 -75.9302 25 -78.3463 26 -77.0412 27 -78.3463 28 -77.0412 29 -78.5894 30 -76.5347 31 -78.5894 32 -76.5346 33 -77.5027 34 -77.3470 35 -77.5027 36 -77.3470 37 -80.5713 38 -80.5660 39 -80.5713 40 -80.5660 41 -80.4556 42 -80.8298 43 -80.4556 44 -80.8298 45 -81.7239 46 -79.8015 47 -81.7239 48 -79.8015 49 -42.2765 50 -39.5085 51 -42.2765 52 -39.5086 53 -42.0831 54 -40.2347 55 -42.0831 56 -40.2347 57 -42.3438 58 -39.7843 59 -42.3438 60 -39.7843 61 -42.2928 62 -39.7079 63 -42.2928 64 -39.7078 65 -41.2215 66 -39.6206 67 -41.2215 68 -39.6205 69 -40.1613 70 -41.1013 71 -40.1613 72 -41.1013 73 -43.3777 74 -44.1025 75 -43.3777 76 -44.1025 77 -43.8362 78 -43.7648 79 -43.8362 80 -43.7648 81 -43.4896 82 -44.9416 83 -43.4896 84 -44.9416 85 -43.3920 86 -43.8297 87 -43.3920 88 -43.8297 89 -45.6009 90 -43.1960 91 -45.6009 92 -43.1960 93 -45.4692 94 -43.0733 95 -45.4692 96 -43.0733 E-fermi : -1.8197 XC(G=0): -4.3123 alpha+bet : -3.1374 Fermi energy: -1.8197253692 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3013 2.00000 2 -28.2840 2.00000 3 -26.4060 2.00000 4 -26.3989 2.00000 5 -25.6261 2.00000 6 -25.5873 2.00000 7 -25.3593 2.00000 8 -25.3362 2.00000 9 -25.2185 2.00000 10 -25.0558 2.00000 11 -24.9110 2.00000 12 -24.9077 2.00000 13 -24.4735 2.00000 14 -24.4693 2.00000 15 -24.4083 2.00000 16 -24.3878 2.00000 17 -24.1465 2.00000 18 -24.1364 2.00000 19 -24.1198 2.00000 20 -24.1029 2.00000 21 -23.9501 2.00000 22 -23.8287 2.00000 23 -23.3450 2.00000 24 -23.3313 2.00000 25 -23.0982 2.00000 26 -23.0840 2.00000 27 -22.1762 2.00000 28 -22.1725 2.00000 29 -21.8205 2.00000 30 -21.8194 2.00000 31 -21.5762 2.00000 32 -21.4915 2.00000 33 -21.2144 2.00000 34 -21.1190 2.00000 35 -20.3302 2.00000 36 -20.2843 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----------------------------------------------------------------------------------- -0.14350 -0.09679 15.12606 0.003163 0.006134 0.000779 3.46173 4.85350 15.12606 0.003163 0.006134 0.000779 6.91246 9.11070 21.18793 0.009487 -0.002051 0.005048 3.30723 4.16041 21.18793 0.009487 -0.002051 0.005048 3.15542 8.14661 18.88612 0.009946 -0.028856 0.013591 3.84241 1.63027 12.60593 0.042938 -0.045437 0.000355 6.76065 3.19631 18.88612 0.009946 -0.028856 0.013591 0.23718 6.58056 12.60593 0.042938 -0.045437 0.000355 0.80213 2.39548 18.71864 0.013206 -0.010341 -0.002379 6.37900 7.57506 12.37632 -0.006337 -0.005255 0.002576 4.40737 7.34578 18.71864 0.013206 -0.010341 -0.002379 2.77377 2.62476 12.37632 -0.006337 -0.005255 0.002576 3.22982 8.80130 20.29489 -0.010782 -0.008929 -0.013648 3.86773 0.54016 11.66252 -0.004846 0.015998 0.015898 6.83505 3.85100 20.29489 -0.010782 -0.008929 -0.013648 0.26249 5.49045 11.66252 -0.004846 0.015998 0.015898 3.04066 9.19075 17.89567 -0.006586 0.014712 0.008264 3.61773 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0.001047 -0.017659 0.21649 -0.53866 23.76497 0.011353 0.002894 0.012446 0.42332 7.85918 18.93641 0.003059 0.012728 -0.000061 3.82172 4.41163 23.76497 0.011353 0.002894 0.012446 4.02855 2.90889 18.93641 0.003059 0.012728 -0.000061 ----------------------------------------------------------------------------------- total drift: -0.013438 -0.010705 0.039460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6031765035 eV energy without entropy= -504.5905029659 energy(sigma->0) = -504.59683973 d Force = 0.8410193E-03[ 0.330E-03, 0.135E-02] d Energy = 0.8468030E-03-0.578E-05 d Force = 0.4951096E+01[ 0.495E+01, 0.495E+01] d Ewald = 0.4951095E+01 0.481E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000847 1 .order -0.000841 -0.001352 -0.000330 (g-gl).g = 0.342E-02 g.g = 0.367E-02 gl.gl = 0.469E-02 g(Force) = 0.367E-02 g(Stress)= 0.000E+00 ortho = 0.190E-03 gamma = 0.72841 trial = 0.35518 opt step = 0.47014 (harmonic = 0.47014) maximal distance =0.00275412 next E = -504.603224 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1196801E-03 (-0.4222532E-02) number of electron 319.9999989 magnetization augmentation part 24.2890847 magnetization free energy = -0.499357653486E+03 energy without entropy= -0.499344960481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8818556E-04 (-0.1010531E-03) number of electron 319.9999989 magnetization augmentation part 24.2898592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 0.9470 free energy = -0.499357741672E+03 energy without entropy= -0.499345313496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2467790E-04 (-0.3793805E-04) number of electron 319.9999989 magnetization augmentation part 24.2870427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 1.0852 0.3072 free energy = -0.499357766350E+03 energy without entropy= -0.499344416026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3432362E-04 (-0.2347398E-04) number of electron 319.9999989 magnetization augmentation part 24.2900222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 1.7050 0.9285 0.2359 free energy = -0.499357732026E+03 energy without entropy= -0.499345380384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.5890277E-05 (-0.3251675E-05) number of electron 319.9999989 magnetization augmentation part 24.2900222 magnetization free energy = -0.499357737916E+03 energy without entropy= -0.499344717584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5354 2 -41.5355 3 -44.5191 4 -44.5191 5 -99.8581 6 -95.9956 7 -99.8581 8 -95.9944 9 -79.6444 10 -75.6910 11 -79.6444 12 -75.6938 13 -79.8612 14 -75.2847 15 -79.8612 16 -75.2805 17 -79.1967 18 -76.1311 19 -79.1967 20 -76.1309 21 -79.5347 22 -75.9315 23 -79.5348 24 -75.9289 25 -78.3455 26 -77.0395 27 -78.3455 28 -77.0397 29 -78.5889 30 -76.5337 31 -78.5889 32 -76.5335 33 -77.5007 34 -77.3464 35 -77.5007 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0.008307 0.011947 0.006067 4.77268 8.01362 22.41188 -0.022812 0.013807 -0.008126 1.85372 6.00517 19.97758 0.000850 0.008472 -0.003958 1.75135 1.92436 21.52843 0.002425 -0.001733 0.016511 5.45895 1.05487 19.97758 0.000850 0.008472 -0.003958 5.35659 6.87466 21.52843 0.002425 -0.001733 0.016511 2.70718 5.50390 23.59956 -0.024926 0.007729 0.001426 2.41961 3.10259 18.88933 -0.011917 0.000498 -0.019784 6.31241 0.55361 23.59956 -0.024926 0.007729 0.001426 6.02485 8.05289 18.88933 -0.011917 0.000498 -0.019784 0.21632 -0.53837 23.76500 0.017143 -0.007249 0.023456 0.42329 7.85917 18.93625 0.005453 0.012056 -0.001722 3.82156 4.41193 23.76500 0.017143 -0.007249 0.023456 4.02853 2.90887 18.93625 0.005453 0.012056 -0.001722 ----------------------------------------------------------------------------------- total drift: -0.030592 -0.013773 0.044382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6032466630 eV energy without entropy= -504.5902263312 energy(sigma->0) = -504.59673650 d Force = 0.6369162E-04[ 0.204E-04, 0.107E-03] d Energy = 0.7015946E-04-0.647E-05 d Force = 0.1603733E+01[ 0.160E+01, 0.160E+01] d Ewald = 0.1603733E+01 0.490E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1884990E-03 (-0.3490467E-01) number of electron 319.9999989 magnetization augmentation part 24.2883245 magnetization free energy = -0.499357920525E+03 energy without entropy= -0.499345461022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6748815E-03 (-0.7717847E-03) number of electron 319.9999989 magnetization augmentation part 24.2871343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 1.0049 free energy = -0.499358595406E+03 energy without entropy= -0.499345753259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2836875E-04 (-0.1865223E-04) number of electron 319.9999989 magnetization augmentation part 24.2909844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 0.9553 free energy = -0.499358567038E+03 energy without entropy= -0.499346920406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9667469E-04 (-0.1510572E-04) number of electron 319.9999989 magnetization augmentation part 24.2824476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 1.6836 1.0764 0.2148 free energy = -0.499358663712E+03 energy without entropy= -0.499344197911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1390270E-03 (-0.8624936E-05) number of electron 319.9999989 magnetization augmentation part 24.2887496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 2.2942 1.0299 1.0299 0.2152 free energy = -0.499358524685E+03 energy without entropy= -0.499346036026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3353682E-05 (-0.3892202E-05) number of electron 319.9999989 magnetization augmentation part 24.2887496 magnetization free energy = -0.499358528039E+03 energy without entropy= -0.499345911446E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5320 2 -41.5320 3 -44.5218 4 -44.5218 5 -99.8558 6 -95.9958 7 -99.8558 8 -95.9963 9 -79.6471 10 -75.6846 11 -79.6471 12 -75.6834 13 -79.8567 14 -75.2889 15 -79.8567 16 -75.2905 17 -79.1891 18 -76.1323 19 -79.1891 20 -76.1324 21 -79.5357 22 -75.9376 23 -79.5357 24 -75.9387 25 -78.3419 26 -77.0336 27 -78.3419 28 -77.0336 29 -78.5846 30 -76.5340 31 -78.5846 32 -76.5341 33 -77.4952 34 -77.3437 35 -77.4952 36 -77.3438 37 -80.5734 38 -80.5679 39 -80.5734 40 -80.5679 41 -80.4594 42 -80.8293 43 -80.4594 44 -80.8293 45 -81.7259 46 -79.8007 47 -81.7259 48 -79.8007 49 -42.2679 50 -39.4961 51 -42.2679 52 -39.4960 53 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0.354E-04 -.562E-03 ----------------------------------------------------------------------------------------------- 0.206E+02 0.515E+02 0.101E+03 0.327E-12 -.387E-12 -.339E-11 -.206E+02 -.515E+02 -.100E+03 0.862E-02 -.102E-01 -.200E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14454 -0.09682 15.12560 0.005658 0.005998 0.006799 3.46070 4.85347 15.12560 0.005658 0.005998 0.006799 6.91351 9.11075 21.18804 0.006422 -0.004069 0.002244 3.30827 4.16045 21.18804 0.006422 -0.004069 0.002244 3.15602 8.14673 18.88693 0.000113 0.013031 0.016572 3.84334 1.62882 12.60554 -0.030290 -0.024700 0.014242 6.76126 3.19644 18.88693 0.000113 0.013031 0.016572 0.23810 6.57912 12.60554 -0.030290 -0.024700 0.014242 0.80236 2.39583 18.71836 0.021001 -0.014717 -0.004411 6.37852 7.57340 12.37588 0.018919 -0.029078 0.000552 4.40759 7.34613 18.71836 0.021001 -0.014717 -0.004411 2.77329 2.62310 12.37588 0.018919 -0.029078 0.000552 3.23069 8.80064 20.29628 -0.004037 -0.009629 -0.009488 3.86830 0.53818 11.66309 -0.000789 0.006754 0.008050 6.83593 3.85035 20.29628 -0.004037 -0.009629 -0.009488 0.26307 5.48847 11.66309 -0.000789 0.006754 0.008050 3.04011 9.19241 17.89787 0.004009 0.002720 0.015832 3.61756 1.03130 14.04630 -0.000203 0.008239 -0.025070 6.64534 4.24212 17.89787 0.004009 0.002720 0.015832 0.01232 5.98159 14.04630 -0.000203 0.008239 -0.025070 2.00175 7.21040 18.91128 0.009770 0.001861 -0.010556 5.17335 2.34643 12.69751 0.017689 0.009497 -0.005635 5.60699 2.26011 18.91128 0.009770 0.001861 -0.010556 1.56811 7.29672 12.69751 0.017689 0.009497 -0.005635 1.26892 0.76185 16.42237 -0.022858 0.020622 0.005155 5.39036 8.89553 14.30700 -0.012235 0.005763 -0.016635 4.87416 5.71214 16.42237 -0.022858 0.020622 0.005155 1.78513 3.94523 14.30700 -0.012235 0.005763 -0.016635 2.03540 5.03400 16.80003 0.003902 -0.018767 0.016106 4.86010 4.75431 13.73952 -0.016433 -0.003902 0.006810 5.64063 0.08371 16.80003 0.003902 -0.018767 0.016106 1.25486 9.70460 13.73952 -0.016433 -0.003902 0.006810 0.53038 7.81723 15.84384 0.019264 -0.019431 -0.017457 6.61830 1.93675 14.72478 -0.002754 -0.009293 0.002118 4.13562 2.86694 15.84384 0.019264 -0.019431 -0.017457 3.01306 6.88704 14.72478 -0.002754 -0.009293 0.002118 1.17272 0.61618 20.57365 0.025302 0.004060 0.012729 1.30767 7.93585 21.91657 -0.012958 0.004307 0.027001 4.77796 5.56647 20.57365 0.025302 0.004060 0.012729 4.91291 2.98555 21.91657 -0.012958 0.004307 0.027001 1.69698 5.40700 20.78087 0.017544 0.001552 0.005272 2.01269 2.72905 22.07085 -0.013808 -0.007295 -0.000023 5.30222 0.45671 20.78087 0.017544 0.001552 0.005272 5.61792 7.67935 22.07085 -0.013808 -0.007295 -0.000023 3.43859 5.05541 23.14179 0.002675 0.008480 -0.028754 3.23351 3.23448 19.42898 -0.009883 -0.004222 0.010436 7.04382 0.10512 23.14179 0.002675 0.008480 -0.028754 6.83874 8.18478 19.42898 -0.009883 -0.004222 0.010436 0.98888 1.37860 17.12501 -0.001781 -0.007028 -0.022499 5.71054 8.37655 13.46950 -0.005294 0.000057 -0.003423 4.59412 6.32889 17.12501 -0.001781 -0.007028 -0.022499 2.10530 3.42625 13.46950 -0.005294 0.000057 -0.003423 1.93322 0.17537 16.83698 0.003285 -0.010225 -0.002090 4.71289 9.58603 14.03724 0.009739 -0.018893 0.002374 5.53845 5.12566 16.83698 0.003285 -0.010225 -0.002090 1.10766 4.63574 14.03724 0.009739 -0.018893 0.002374 1.36028 4.43151 16.42907 -0.014725 0.010032 -0.000969 5.73431 5.23162 13.82596 -0.001063 -0.011951 -0.004536 4.96551 9.38180 16.42907 -0.014725 0.010032 -0.000969 2.12908 0.28132 13.82596 -0.001063 -0.011951 -0.004536 1.60764 5.91439 16.76272 -0.015141 0.039715 -0.006490 4.98743 3.96187 13.14528 0.007416 0.009449 0.006067 5.21288 0.96410 16.76272 -0.015141 0.039715 -0.006490 1.38219 8.91216 13.14528 0.007416 0.009449 0.006067 1.48071 7.81670 15.56952 -0.017156 0.003983 0.000925 6.05573 2.04947 13.84572 0.000760 0.002596 -0.003512 5.08595 2.86641 15.56952 -0.017156 0.003983 0.000925 2.45049 6.99976 13.84572 0.000760 0.002596 -0.003512 0.17316 7.11434 15.18093 0.001569 0.005442 0.017588 0.23125 2.44770 14.56178 0.018115 0.007290 -0.005984 3.77839 2.16404 15.18093 0.001569 0.005442 0.017588 3.83648 7.39800 14.56178 0.018115 0.007290 -0.005984 0.98277 1.21558 19.77422 0.000111 -0.003929 -0.014911 1.21900 6.98041 21.67276 -0.003687 -0.014455 0.008526 4.58801 6.16587 19.77422 0.000111 -0.003929 -0.014911 4.82423 2.03012 21.67276 -0.003687 -0.014455 0.008526 1.99545 0.09530 20.34051 -0.000063 -0.003775 0.000073 2.11137 8.21354 21.38076 0.018090 -0.002812 0.005020 5.60069 5.04559 20.34051 -0.000063 -0.003775 0.000073 5.71660 3.26325 21.38076 0.018090 -0.002812 0.005020 0.89749 4.83597 20.54414 -0.006621 0.000844 0.000210 1.16582 3.06451 22.41008 -0.011090 0.009471 -0.015037 4.50272 -0.11433 20.54414 -0.006621 0.000844 0.000210 4.77105 8.01481 22.41008 -0.011090 0.009471 -0.015037 1.85441 6.00556 19.97764 0.000364 0.010831 -0.009635 1.75158 1.92421 21.52938 0.003880 0.005470 0.019389 5.45965 1.05527 19.97764 0.000364 0.010831 -0.009635 5.35682 6.87451 21.52938 0.003880 0.005470 0.019389 2.70617 5.50355 23.59795 -0.020833 0.005916 -0.000739 2.41936 3.10289 18.88909 -0.005979 0.000749 -0.016764 6.31140 0.55325 23.59795 -0.020833 0.005916 -0.000739 6.02460 8.05319 18.88909 -0.005979 0.000749 -0.016764 0.21617 -0.53767 23.76553 0.012347 -0.000751 0.015883 0.42331 7.85934 18.93577 0.001735 0.014195 -0.001354 3.82141 4.41263 23.76553 0.012347 -0.000751 0.015883 4.02855 2.90904 18.93577 0.001735 0.014195 -0.001354 ----------------------------------------------------------------------------------- total drift: -0.009785 -0.022701 0.065232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6041038715 eV energy without entropy= -504.5914872781 energy(sigma->0) = -504.59779557 d Force = 0.8735533E-03[ 0.519E-03, 0.123E-02] d Energy = 0.8572085E-03 0.163E-04 d Force = 0.3916333E+01[ 0.392E+01, 0.391E+01] d Ewald = 0.3916335E+01-0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000857 1 .order -0.000874 -0.001228 -0.000519 (g-gl).g = 0.314E-02 g.g = 0.310E-02 gl.gl = 0.367E-02 g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03 gamma = 0.85685 trial = 0.37817 opt step = 0.65496 (harmonic = 0.65496) maximal distance =0.00302979 next E = -504.604310 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1648680E-03 (-0.1874067E-01) number of electron 319.9999988 magnetization augmentation part 24.2876643 magnetization free energy = -0.499358359817E+03 energy without entropy= -0.499345903988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3678445E-03 (-0.4208415E-03) number of electron 319.9999988 magnetization augmentation part 24.2870951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 0.9992 free energy = -0.499358727662E+03 energy without entropy= -0.499346086281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1015988E-04 (-0.3310173E-04) number of electron 319.9999988 magnetization augmentation part 24.2890711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 1.0340 0.7510 free energy = -0.499358717502E+03 energy without entropy= -0.499346666554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2544913E-04 (-0.6986816E-04) number of electron 319.9999988 magnetization augmentation part 24.2852618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 1.7056 1.0614 0.2496 free energy = -0.499358742951E+03 energy without entropy= -0.499345400428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4392998E-04 (-0.1358927E-04) number of electron 319.9999988 magnetization augmentation part 24.2891565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 1.9283 1.0476 0.4599 0.2376 free energy = -0.499358699021E+03 energy without entropy= -0.499346635570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4447462E-05 (-0.8352250E-05) number of electron 319.9999988 magnetization augmentation part 24.2891565 magnetization free energy = -0.499358694574E+03 energy without entropy= -0.499345990073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5292 2 -41.5292 3 -44.5239 4 -44.5239 5 -99.8542 6 -95.9968 7 -99.8542 8 -95.9957 9 -79.6486 10 -75.6750 11 -79.6486 12 -75.6770 13 -79.8536 14 -75.2932 15 -79.8536 16 -75.2906 17 -79.1834 18 -76.1336 19 -79.1834 20 -76.1332 21 -79.5370 22 -75.9431 23 -79.5370 24 -75.9412 25 -78.3389 26 -77.0292 27 -78.3389 28 -77.0293 29 -78.5819 30 -76.5342 31 -78.5819 32 -76.5340 33 -77.4914 34 -77.3416 35 -77.4914 36 -77.3415 37 -80.5745 38 -80.5691 39 -80.5745 40 -80.5691 41 -80.4620 42 -80.8294 43 -80.4620 44 -80.8294 45 -81.7271 46 -79.8003 47 -81.7271 48 -79.8003 49 -42.2631 50 -39.4885 51 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0.665E+01 -.625E+01 0.252E+01 0.382E+01 -.635E-04 0.510E-04 -.282E-02 ----------------------------------------------------------------------------------------------- 0.206E+02 0.514E+02 0.102E+03 0.668E-12 0.121E-12 0.237E-11 -.206E+02 -.514E+02 -.101E+03 0.165E-01 -.189E-01 -.936E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14508 -0.09682 15.12536 0.006655 0.005175 0.010947 3.46015 4.85348 15.12536 0.006655 0.005175 0.010947 6.91410 9.11076 21.18811 0.005308 -0.006209 0.001036 3.30886 4.16047 21.18811 0.005308 -0.006209 0.001036 3.15635 8.14666 18.88748 -0.000825 0.052540 0.005182 3.84399 1.62779 12.60535 -0.081332 0.011798 0.026993 6.76159 3.19637 18.88748 -0.000825 0.052540 0.005182 0.23876 6.57809 12.60535 -0.081332 0.011798 0.026993 0.80254 2.39599 18.71820 0.025310 -0.017844 -0.004629 6.37822 7.57250 12.37564 0.038328 -0.048935 0.000510 4.40778 7.34628 18.71820 0.025310 -0.017844 -0.004629 2.77298 2.62220 12.37564 0.038328 -0.048935 0.000510 3.23112 8.80026 20.29696 -0.001848 -0.009625 -0.003945 3.86859 0.53720 11.66347 0.003086 -0.012551 -0.006253 6.83636 3.84997 20.29696 -0.001848 -0.009625 -0.003945 0.26336 5.48749 11.66347 0.003086 -0.012551 -0.006253 3.03978 9.19339 17.89906 0.009287 -0.011360 0.029845 3.61743 1.03099 14.04644 0.006575 0.003755 -0.024275 6.64502 4.24310 17.89906 0.009287 -0.011360 0.029845 0.01220 5.98128 14.04644 0.006575 0.003755 -0.024275 2.00210 7.21118 18.91185 -0.004110 -0.015069 -0.010989 5.17298 2.34597 12.69709 0.039138 0.011821 -0.003409 5.60733 2.26089 18.91185 -0.004110 -0.015069 -0.010989 1.56774 7.29626 12.69709 0.039138 0.011821 -0.003409 1.26873 0.76123 16.42251 -0.037998 0.035419 0.006073 5.39074 8.89492 14.30688 -0.032414 0.026037 -0.036638 4.87396 5.71153 16.42251 -0.037998 0.035419 0.006073 1.78550 3.94462 14.30688 -0.032414 0.026037 -0.036638 2.03444 5.03528 16.79935 0.010070 -0.028360 0.016646 4.86017 4.75332 13.74022 -0.011232 0.001287 0.007267 5.63968 0.08499 16.79935 0.010070 -0.028360 0.016646 1.25493 9.70361 13.74022 -0.011232 0.001287 0.007267 0.53032 7.81703 15.84442 0.012401 -0.035124 -0.030170 6.61861 1.93682 14.72475 -0.014250 -0.006830 -0.015137 4.13555 2.86674 15.84442 0.012401 -0.035124 -0.030170 3.01337 6.88711 14.72475 -0.014250 -0.006830 -0.015137 1.17329 0.61626 20.57363 0.019795 0.007502 0.013228 1.30784 7.93530 21.91722 -0.018697 -0.001697 0.023945 4.77853 5.56655 20.57363 0.019795 0.007502 0.013228 4.91307 2.98500 21.91722 -0.018697 -0.001697 0.023945 1.69746 5.40719 20.78068 0.029440 0.008023 0.012734 2.01227 2.72956 22.07121 -0.024250 -0.005826 0.002190 5.30269 0.45689 20.78068 0.029440 0.008023 0.012734 5.61750 7.67985 22.07121 -0.024250 -0.005826 0.002190 3.43901 5.05591 23.14162 0.003174 0.004744 -0.024985 3.23355 3.23472 19.42867 -0.009964 -0.005120 0.009600 7.04424 0.10561 23.14162 0.003174 0.004744 -0.024985 6.83879 8.18501 19.42867 -0.009964 -0.005120 0.009600 0.98899 1.37831 17.12524 0.000149 -0.012126 -0.030459 5.71067 8.37625 13.46875 -0.003398 -0.000998 0.002403 4.59423 6.32861 17.12524 0.000149 -0.012126 -0.030459 2.10544 3.42596 13.46875 -0.003398 -0.000998 0.002403 1.93272 0.17495 16.83718 0.013436 -0.019647 0.002913 4.71276 9.58607 14.03685 0.029161 -0.039023 0.013751 5.53795 5.12525 16.83718 0.013436 -0.019647 0.002913 1.10753 4.63578 14.03685 0.029161 -0.039023 0.013751 1.35936 4.43226 16.42934 -0.016513 0.011455 -0.001443 5.73438 5.23109 13.82615 -0.006220 -0.014754 -0.004906 4.96459 9.38256 16.42934 -0.016513 0.011455 -0.001443 2.12915 0.28079 13.82615 -0.006220 -0.014754 -0.004906 1.60692 5.91561 16.76150 -0.019611 0.045196 -0.007775 4.98711 3.96130 13.14555 0.008279 0.009211 0.004751 5.21215 0.96531 16.76150 -0.019611 0.045196 -0.007775 1.38188 8.91159 13.14555 0.008279 0.009211 0.004751 1.48045 7.81724 15.56942 -0.016935 0.004370 0.001744 6.05588 2.04944 13.84514 0.007918 0.000656 0.010921 5.08568 2.86694 15.56942 -0.016935 0.004370 0.001744 2.45065 6.99973 13.84514 0.007918 0.000656 0.010921 0.17307 7.11369 15.18074 0.008966 0.019890 0.030803 0.23134 2.44789 14.56126 0.022040 0.008213 -0.004591 3.77830 2.16340 15.18074 0.008966 0.019890 0.030803 3.83658 7.39818 14.56126 0.022040 0.008213 -0.004591 0.98328 1.21606 19.77444 0.002809 -0.007071 -0.014749 1.21903 6.97995 21.67256 -0.002029 -0.009235 0.010333 4.58852 6.16636 19.77444 0.002809 -0.007071 -0.014749 4.82427 2.02965 21.67256 -0.002029 -0.009235 0.010333 1.99623 0.09570 20.34095 0.002664 -0.006037 -0.003492 2.11130 8.21336 21.38140 0.022242 -0.002464 0.003187 5.60146 5.04600 20.34095 0.002664 -0.006037 -0.003492 5.71654 3.26306 21.38140 0.022242 -0.002464 0.003187 0.89822 4.83642 20.54428 -0.017184 -0.007143 -0.003813 1.16463 3.06538 22.40877 -0.002395 0.006772 -0.019062 4.50345 -0.11387 20.54428 -0.017184 -0.007143 -0.003813 4.76987 8.01568 22.40877 -0.002395 0.006772 -0.019062 1.85492 6.00585 19.97769 0.000389 0.012460 -0.013525 1.75175 1.92411 21.53008 0.005441 0.010929 0.021712 5.46015 1.05556 19.97769 0.000389 0.012460 -0.013525 5.35699 6.87440 21.53008 0.005441 0.010929 0.021712 2.70542 5.50329 23.59677 -0.019203 0.005849 -0.000847 2.41918 3.10311 18.88892 -0.001091 0.000987 -0.014526 6.31066 0.55299 23.59677 -0.019203 0.005849 -0.000847 6.02442 8.05340 18.88892 -0.001091 0.000987 -0.014526 0.21606 -0.53716 23.76592 0.009983 0.003064 0.011841 0.42333 7.85946 18.93542 -0.000544 0.015894 -0.000939 3.82130 4.41314 23.76592 0.009983 0.003064 0.011841 4.02856 2.90916 18.93542 -0.000544 0.015894 -0.000939 ----------------------------------------------------------------------------------- total drift: -0.040446 -0.040702 0.066003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6043199439 eV energy without entropy= -504.5916154435 energy(sigma->0) = -504.59796769 d Force = 0.2118851E-03[ 0.439E-04, 0.380E-03] d Energy = 0.2160724E-03-0.419E-05 d Force = 0.2870319E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.2870320E+01-0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3722356E-03 (-0.1727810E-01) number of electron 319.9999989 magnetization augmentation part 24.2867712 magnetization free energy = -0.499359071257E+03 energy without entropy= -0.499346541041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3360307E-03 (-0.3754395E-03) number of electron 319.9999989 magnetization augmentation part 24.2873409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9454 0.9454 free energy = -0.499359407287E+03 energy without entropy= -0.499347089626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1352324E-04 (-0.9944026E-05) number of electron 319.9999989 magnetization augmentation part 24.2853601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 1.0289 0.7258 free energy = -0.499359393764E+03 energy without entropy= -0.499346326763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2664362E-04 (-0.5208881E-05) number of electron 319.9999989 magnetization augmentation part 24.2902990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9876 1.7819 0.9452 0.2358 free energy = -0.499359420408E+03 energy without entropy= -0.499348021426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4207952E-04 (-0.3087050E-05) number of electron 319.9999989 magnetization augmentation part 24.2870717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 2.2702 0.9717 0.9717 0.2288 free energy = -0.499359378328E+03 energy without entropy= -0.499346833770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1251999E-05 (-0.1183874E-05) number of electron 319.9999989 magnetization augmentation part 24.2870717 magnetization free energy = -0.499359379580E+03 energy without entropy= -0.499346925182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5296 2 -41.5296 3 -44.5247 4 -44.5247 5 -99.8541 6 -95.9968 7 -99.8541 8 -95.9970 9 -79.6478 10 -75.6774 11 -79.6478 12 -75.6770 13 -79.8545 14 -75.2925 15 -79.8545 16 -75.2932 17 -79.1844 18 -76.1367 19 -79.1844 20 -76.1367 21 -79.5360 22 -75.9407 23 -79.5360 24 -75.9411 25 -78.3386 26 -77.0303 27 -78.3386 28 -77.0302 29 -78.5800 30 -76.5363 31 -78.5800 32 -76.5364 33 -77.4929 34 -77.3401 35 -77.4929 36 -77.3401 37 -80.5737 38 -80.5690 39 -80.5737 40 -80.5690 41 -80.4632 42 -80.8282 43 -80.4632 44 -80.8282 45 -81.7260 46 -79.7991 47 -81.7260 48 -79.7991 49 -42.2665 50 -39.4881 51 -42.2665 52 -39.4880 53 -42.0822 54 -40.2063 55 -42.0822 56 -40.2063 57 -42.3389 58 -39.7802 59 -42.3389 60 -39.7802 61 -42.2821 62 -39.7159 63 -42.2821 64 -39.7160 65 -41.2144 66 -39.6095 67 -41.2144 68 -39.6096 69 -40.1323 70 -41.0925 71 -40.1323 72 -41.0925 73 -43.3781 74 -44.1017 75 -43.3781 76 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(eV/Angst) ----------------------------------------------------------------------------------- -0.14553 -0.09677 15.12522 0.006028 0.005899 0.014403 3.45970 4.85353 15.12522 0.006028 0.005899 0.014403 6.91469 9.11072 21.18819 0.003871 -0.007629 -0.000934 3.30946 4.16043 21.18819 0.003871 -0.007629 -0.000934 3.15666 8.14702 18.88803 0.005888 0.039992 0.006463 3.84394 1.62693 12.60539 -0.066556 0.016412 0.019235 6.76189 3.19673 18.88803 0.005888 0.039992 0.006463 0.23870 6.57722 12.60539 -0.066556 0.016412 0.019235 0.80292 2.39599 18.71802 0.014888 -0.009411 -0.002333 6.37825 7.57126 12.37542 0.029985 -0.040671 -0.002029 4.40815 7.34628 18.71802 0.014888 -0.009411 -0.002333 2.77301 2.62097 12.37542 0.029985 -0.040671 -0.002029 3.23151 8.79982 20.29757 0.004834 -0.007996 0.004428 3.86889 0.53618 11.66377 0.003462 -0.014880 -0.006432 6.83675 3.84953 20.29757 0.004834 -0.007996 0.004428 0.26365 5.48648 11.66377 0.003462 -0.014880 -0.006432 3.03955 9.19422 17.90042 0.013593 -0.007034 0.018626 3.61737 1.03073 14.04637 0.008613 0.000992 -0.018180 6.64479 4.24392 17.90042 0.013593 -0.007034 0.018626 0.01214 5.98102 14.04637 0.008613 0.000992 -0.018180 2.00238 7.21179 18.91228 -0.007502 -0.019780 -0.010706 5.17296 2.34564 12.69667 0.033559 0.005607 -0.001513 5.60762 2.26149 18.91228 -0.007502 -0.019780 -0.010706 1.56772 7.29593 12.69667 0.033559 0.005607 -0.001513 1.26824 0.76094 16.42269 -0.022026 0.015169 -0.002384 5.39082 8.89457 14.30647 -0.031485 0.024265 -0.041974 4.87347 5.71124 16.42269 -0.022026 0.015169 -0.002384 1.78558 3.94427 14.30647 -0.031485 0.024265 -0.041974 2.03363 5.03624 16.79886 0.005180 -0.008049 0.016102 4.86014 4.75241 13.74093 -0.006380 0.007925 0.007595 5.63887 0.08595 16.79886 0.005180 -0.008049 0.016102 1.25490 9.70271 13.74093 -0.006380 0.007925 0.007595 0.53036 7.81656 15.84471 -0.003633 -0.037630 -0.030203 6.61878 1.93683 14.72461 -0.008503 0.001289 -0.023333 4.13559 2.86627 15.84471 -0.003633 -0.037630 -0.030203 3.01354 6.88712 14.72461 -0.008503 0.001289 -0.023333 1.17399 0.61639 20.57372 0.014325 0.011847 0.014255 1.30783 7.93477 21.91803 -0.009523 -0.004433 0.013110 4.77922 5.56669 20.57372 0.014325 0.011847 0.014255 4.91307 2.98448 21.91803 -0.009523 -0.004433 0.013110 1.69814 5.40743 20.78062 0.023000 0.008301 0.015989 2.01168 2.72998 22.07155 -0.022304 -0.001502 0.004168 5.30337 0.45713 20.78062 0.023000 0.008301 0.015989 5.61691 7.68028 22.07155 -0.022304 -0.001502 0.004168 3.43942 5.05641 23.14127 -0.003684 -0.002321 -0.005761 3.23351 3.23489 19.42846 -0.009903 -0.006624 0.006785 7.04466 0.10611 23.14127 -0.003684 -0.002321 -0.005761 6.83874 8.18519 19.42846 -0.009903 -0.006624 0.006785 0.98910 1.37794 17.12521 -0.006122 -0.000306 -0.018072 5.71077 8.37597 13.46807 -0.004541 0.001231 0.007606 4.59434 6.32824 17.12521 -0.006122 -0.000306 -0.018072 2.10554 3.42568 13.46807 -0.004541 0.001231 0.007606 1.93236 0.17441 16.83740 0.005142 -0.012072 -0.002367 4.71288 9.58579 14.03659 0.029118 -0.039768 0.013892 5.53759 5.12471 16.83740 0.005142 -0.012072 -0.002367 1.10764 4.63550 14.03659 0.029118 -0.039768 0.013892 1.35836 4.43306 16.42958 -0.018233 0.011567 -0.001555 5.73439 5.23047 13.82629 -0.011600 -0.016643 -0.004162 4.96360 9.38336 16.42958 -0.018233 0.011567 -0.001555 2.12916 0.28018 13.82629 -0.011600 -0.016643 -0.004162 1.60609 5.91711 16.76029 -0.010414 0.024523 -0.007160 4.98689 3.96084 13.14584 0.008510 0.003580 0.001711 5.21132 0.96681 16.76029 -0.010414 0.024523 -0.007160 1.38165 8.91114 13.14584 0.008510 0.003580 0.001711 1.48006 7.81777 15.56934 -0.005571 0.003389 -0.002173 6.05609 2.04941 13.84469 0.008008 0.000018 0.015157 5.08530 2.86748 15.56934 -0.005571 0.003389 -0.002173 2.45085 6.99971 13.84469 0.008008 0.000018 0.015157 0.17306 7.11325 15.18081 0.011494 0.023486 0.033629 0.23161 2.44812 14.56074 0.013375 0.001964 -0.001073 3.77829 2.16296 15.18081 0.011494 0.023486 0.033629 3.83684 7.39842 14.56074 0.013375 0.001964 -0.001073 0.98378 1.21646 19.77453 0.005240 -0.010368 -0.011514 1.21905 6.97944 21.67246 -0.000614 -0.002014 0.012702 4.58901 6.16675 19.77453 0.005240 -0.010368 -0.011514 4.82428 2.02914 21.67246 -0.000614 -0.002014 0.012702 1.99697 0.09603 20.34134 0.004031 -0.006947 -0.005692 2.11142 8.21316 21.38201 0.014230 -0.005587 0.008846 5.60220 5.04633 20.34134 0.004031 -0.006947 -0.005692 5.71666 3.26287 21.38201 0.014230 -0.005587 0.008846 0.89875 4.83679 20.54437 -0.015287 -0.006703 -0.003008 1.16351 3.06625 22.40738 -0.001287 0.006215 -0.020569 4.50399 -0.11351 20.54437 -0.015287 -0.006703 -0.003008 4.76875 8.01654 22.40738 -0.001287 0.006215 -0.020569 1.85539 6.00622 19.97762 0.000867 0.012559 -0.013426 1.75196 1.92409 21.53092 0.003732 0.009232 0.019303 5.46063 1.05593 19.97762 0.000867 0.012559 -0.013426 5.35719 6.87439 21.53092 0.003732 0.009232 0.019303 2.70458 5.50310 23.59567 -0.007861 -0.000155 -0.007954 2.41900 3.10332 18.88864 0.002766 0.001179 -0.010605 6.30981 0.55280 23.59567 -0.007861 -0.000155 -0.007954 6.02424 8.05362 18.88864 0.002766 0.001179 -0.010605 0.21604 -0.53665 23.76637 0.003023 0.014388 -0.000160 0.42334 7.85970 18.93508 -0.003733 0.017492 0.001265 3.82127 4.41364 23.76637 0.003023 0.014388 -0.000160 4.02857 2.90941 18.93508 -0.003733 0.017492 0.001265 ----------------------------------------------------------------------------------- total drift: -0.031011 -0.057018 0.045660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6050495454 eV energy without entropy= -504.5925951473 energy(sigma->0) = -504.59882235 d Force = 0.7222088E-03[ 0.624E-03, 0.820E-03] d Energy = 0.7296016E-03-0.739E-05 d Force = 0.3348553E+01[ 0.335E+01, 0.335E+01] d Ewald = 0.3348555E+01-0.186E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000730 1 .order -0.000722 -0.000820 -0.000624 (g-gl).g = 0.470E-02 g.g = 0.459E-02 gl.gl = 0.310E-02 g(Force) = 0.459E-02 g(Stress)= 0.000E+00 ortho = 0.159E-03 gamma = 1.51748 trial = 0.16985 opt step = 0.67942 (harmonic = 0.71160) maximal distance =0.00600485 next E = -504.606038 (d E = -0.00172) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1870197E-02 (-0.1557671E+00) number of electron 319.9999990 magnetization augmentation part 24.2839462 magnetization free energy = -0.499357508131E+03 energy without entropy= -0.499344947755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3012200E-02 (-0.3369543E-02) number of electron 319.9999990 magnetization augmentation part 24.2858263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.499360520332E+03 energy without entropy= -0.499348598571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1227289E-03 (-0.1039482E-03) number of electron 319.9999990 magnetization augmentation part 24.2797931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8627 1.0255 0.6999 free energy = -0.499360397603E+03 energy without entropy= -0.499346289356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1998019E-03 (-0.1049023E-03) number of electron 319.9999990 magnetization augmentation part 24.2935936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 1.7657 0.9470 0.2444 free energy = -0.499360597405E+03 energy without entropy= -0.499351243900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3328104E-03 (-0.2803650E-04) number of electron 319.9999990 magnetization augmentation part 24.2850385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 2.0094 0.8722 0.6719 0.2427 free energy = -0.499360264594E+03 energy without entropy= -0.499347770274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2309815E-04 (-0.1125969E-03) number of electron 319.9999990 magnetization augmentation part 24.2862713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 2.3332 0.9920 0.9920 0.2423 0.2712 free energy = -0.499360287692E+03 energy without entropy= -0.499348195138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3598951E-04 (-0.2271615E-04) number of electron 319.9999990 magnetization augmentation part 24.2852907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 2.3717 1.0764 1.0764 0.7272 0.2823 0.2396 free energy = -0.499360251703E+03 energy without entropy= -0.499347814473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3347013E-06 (-0.7223845E-06) number of electron 319.9999990 magnetization augmentation part 24.2852907 magnetization free energy = -0.499360251368E+03 energy without entropy= -0.499347814872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5317 2 -41.5317 3 -44.5277 4 -44.5277 5 -99.8551 6 -95.9972 7 -99.8551 8 -95.9971 9 -79.6460 10 -75.6787 11 -79.6460 12 -75.6788 13 -79.8580 14 -75.2927 15 -79.8580 16 -75.2926 17 -79.1889 18 -76.1439 19 -79.1889 20 -76.1438 21 -79.5349 22 -75.9350 23 -79.5348 24 -75.9350 25 -78.3397 26 -77.0326 27 -78.3397 28 -77.0327 29 -78.5773 30 -76.5423 31 -78.5773 32 -76.5423 33 -77.4978 34 -77.3357 35 -77.4978 36 -77.3356 37 -80.5724 38 -80.5693 39 -80.5724 40 -80.5693 41 -80.4671 42 -80.8256 43 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-.559E+02 0.244E+03 -.346E+01 0.557E+01 -.519E+01 0.298E-03 -.260E-03 -.280E-03 -.318E+02 0.207E+02 -.104E+02 0.381E+02 -.232E+02 0.655E+01 -.625E+01 0.252E+01 0.382E+01 0.818E-04 -.927E-05 -.543E-03 ----------------------------------------------------------------------------------------------- 0.197E+02 0.517E+02 0.102E+03 0.668E-12 0.462E-13 -.492E-12 -.198E+02 -.517E+02 -.102E+03 0.369E-02 -.210E-01 -.128E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14689 -0.09662 15.12482 0.001795 0.008299 0.021681 3.45835 4.85367 15.12482 0.001795 0.008299 0.021681 6.91648 9.11061 21.18842 -0.000627 -0.010975 -0.004038 3.31124 4.16032 21.18842 -0.000627 -0.010975 -0.004038 3.15756 8.14811 18.88969 0.027054 0.000843 0.008364 3.84377 1.62433 12.60551 -0.023721 0.032388 0.003595 6.76280 3.19782 18.88969 0.027054 0.000843 0.008364 0.23853 6.57463 12.60551 -0.023721 0.032388 0.003595 0.80405 2.39598 18.71745 -0.020862 0.017090 0.005719 6.37834 7.56755 12.37476 -0.001438 -0.013780 -0.010676 4.40928 7.34628 18.71745 -0.020862 0.017090 0.005719 2.77311 2.61726 12.37476 -0.001438 -0.013780 -0.010676 3.23268 8.79851 20.29939 0.021680 0.005037 0.031645 3.86977 0.53313 11.66469 -0.000190 -0.024461 -0.008642 6.83791 3.84822 20.29939 0.021680 0.005037 0.031645 0.26453 5.48342 11.66469 -0.000190 -0.024461 -0.008642 3.03887 9.19669 17.90447 0.028087 0.009109 -0.013739 3.61718 1.02995 14.04615 0.010528 -0.013570 0.006336 6.64411 4.24640 17.90447 0.028087 0.009109 -0.013739 0.01195 5.98024 14.04615 0.010528 -0.013570 0.006336 2.00324 7.21360 18.91359 -0.017640 -0.040082 -0.012226 5.17289 2.34464 12.69541 0.017549 -0.009333 0.003303 5.60848 2.26331 18.91359 -0.017640 -0.040082 -0.012226 1.56765 7.29494 12.69541 0.017549 -0.009333 0.003303 1.26676 0.76009 16.42322 0.022158 -0.043802 -0.021453 5.39106 8.89351 14.30522 -0.028536 0.017875 -0.058315 4.87199 5.71038 16.42322 0.022158 -0.043802 -0.021453 1.78582 3.94321 14.30522 -0.028536 0.017875 -0.058315 2.03121 5.03912 16.79739 -0.014483 0.048720 0.019824 4.86005 4.74968 13.74306 0.012067 0.034575 0.012773 5.63644 0.08883 16.79739 -0.014483 0.048720 0.019824 1.25482 9.69998 13.74306 0.012067 0.034575 0.012773 0.53048 7.81514 15.84559 -0.047484 -0.045103 -0.028974 6.61929 1.93686 14.72416 0.012778 0.024119 -0.048431 4.13572 2.86485 15.84559 -0.047484 -0.045103 -0.028974 3.01406 6.88715 14.72416 0.012778 0.024119 -0.048431 1.17607 0.61680 20.57399 -0.004224 0.023865 0.006522 1.30782 7.93320 21.92044 0.014294 -0.012890 -0.017636 4.78130 5.56710 20.57399 -0.004224 0.023865 0.006522 4.91306 2.98290 21.92044 0.014294 -0.012890 -0.017636 1.70018 5.40815 20.78041 0.011153 0.006069 0.013798 2.00991 2.73125 22.07260 -0.012004 0.009118 0.008647 5.30541 0.45785 20.78041 0.011153 0.006069 0.013798 5.61514 7.68155 22.07260 -0.012004 0.009118 0.008647 3.44067 5.05791 23.14020 -0.017137 -0.012340 0.049581 3.23338 3.23543 19.42783 -0.007803 -0.009848 -0.002649 7.04590 0.10761 23.14020 -0.017137 -0.012340 0.049581 6.83862 8.18572 19.42783 -0.007803 -0.009848 -0.002649 0.98942 1.37684 17.12511 -0.024544 0.034784 0.018905 5.71107 8.37513 13.46603 -0.008463 0.006416 0.022124 4.59465 6.32714 17.12511 -0.024544 0.034784 0.018905 2.10583 3.42483 13.46603 -0.008463 0.006416 0.022124 1.93128 0.17278 16.83803 -0.019277 0.009752 -0.018655 4.71323 9.58495 14.03582 0.028800 -0.042254 0.013662 5.53652 5.12307 16.83803 -0.019277 0.009752 -0.018655 1.10800 4.63465 14.03582 0.028800 -0.042254 0.013662 1.35538 4.43545 16.43028 -0.022496 0.011666 -0.002322 5.73443 5.22862 13.82671 -0.026750 -0.022501 -0.002188 4.96062 9.38575 16.43028 -0.022496 0.011666 -0.002322 2.12919 0.27833 13.82671 -0.026750 -0.022501 -0.002188 1.60359 5.92161 16.75668 0.016939 -0.037467 -0.005771 4.98621 3.95948 13.14671 0.009395 -0.013144 -0.008049 5.20883 0.97132 16.75668 0.016939 -0.037467 -0.005771 1.38098 8.90977 13.14671 0.009395 -0.013144 -0.008049 1.47891 7.81938 15.56911 0.028964 0.000257 -0.014567 6.05671 2.04934 13.84333 0.008309 -0.002371 0.027163 5.08414 2.86908 15.56911 0.028964 0.000257 -0.014567 2.45148 6.99964 13.84333 0.008309 -0.002371 0.027163 0.17302 7.11193 15.18104 0.019072 0.032888 0.040729 0.23241 2.44884 14.55918 -0.011820 -0.017476 0.008862 3.77825 2.16164 15.18104 0.019072 0.032888 0.040729 3.83765 7.39913 14.55918 -0.011820 -0.017476 0.008862 0.98526 1.21764 19.77480 0.013087 -0.020701 -0.001916 1.21910 6.97792 21.67215 0.003732 0.018672 0.020338 4.59050 6.16794 19.77480 0.013087 -0.020701 -0.001916 4.82433 2.02762 21.67215 0.003732 0.018672 0.020338 1.99920 0.09703 20.34249 0.008856 -0.009901 -0.012238 2.11178 8.21259 21.38386 -0.008842 -0.015289 0.025562 5.60443 5.04732 20.34249 0.008856 -0.009901 -0.012238 5.71701 3.26230 21.38386 -0.008842 -0.015289 0.025562 0.90037 4.83788 20.54465 -0.009422 -0.006078 -0.000787 1.16014 3.06884 22.40323 0.000720 0.004828 -0.023244 4.50560 -0.11241 20.54465 -0.009422 -0.006078 -0.000787 4.76537 8.01914 22.40323 0.000720 0.004828 -0.023244 1.85682 6.00734 19.97742 0.002723 0.012002 -0.013126 1.75256 1.92406 21.53341 -0.001068 0.003126 0.011918 5.46206 1.05704 19.97742 0.002723 0.012002 -0.013126 5.35780 6.87435 21.53341 -0.001068 0.003126 0.011918 2.70204 5.50251 23.59236 0.023022 -0.016387 -0.026325 2.41847 3.10396 18.88779 0.014796 0.001270 0.000812 6.30727 0.55222 23.59236 0.023022 -0.016387 -0.026325 6.02370 8.05425 18.88779 0.014796 0.001270 0.000812 0.21598 -0.53515 23.76774 -0.015909 0.045144 -0.033510 0.42337 7.86044 18.93408 -0.012819 0.021838 0.007612 3.82121 4.41515 23.76774 -0.015909 0.045144 -0.033510 4.02860 2.91015 18.93408 -0.012819 0.021838 0.007612 ----------------------------------------------------------------------------------- total drift: -0.036833 -0.055774 0.010547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6060539372 eV energy without entropy= -504.5936174415 energy(sigma->0) = -504.59983569 d Force = 0.9921602E-03[ 0.111E-03, 0.187E-02] d Energy = 0.1004392E-02-0.122E-04 d Force = 0.1006642E+02[ 0.101E+02, 0.101E+02] d Ewald = 0.1006642E+02-0.606E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1426154E-03 (-0.3429068E-01) number of electron 319.9999991 magnetization augmentation part 24.2857214 magnetization free energy = -0.499360394318E+03 energy without entropy= -0.499347973780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6758346E-03 (-0.7525537E-03) number of electron 319.9999991 magnetization augmentation part 24.2864310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.499361070153E+03 energy without entropy= -0.499348857793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3939155E-04 (-0.2103470E-04) number of electron 319.9999991 magnetization augmentation part 24.2839180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 1.0420 0.7884 free energy = -0.499361030761E+03 energy without entropy= -0.499347950386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5373541E-04 (-0.2317534E-04) number of electron 319.9999991 magnetization augmentation part 24.2901454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 1.8261 0.9570 0.2415 free energy = -0.499361084497E+03 energy without entropy= -0.499350144300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.8089015E-04 (-0.7216218E-05) number of electron 319.9999991 magnetization augmentation part 24.2857140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9686 2.0328 0.8836 0.7219 0.2362 free energy = -0.499361003606E+03 energy without entropy= -0.499348481829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.5705184E-05 (-0.2022182E-04) number of electron 319.9999991 magnetization augmentation part 24.2864595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9518 2.2354 1.0079 1.0079 0.2332 0.2746 free energy = -0.499361009312E+03 energy without entropy= -0.499348734654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7718383E-05 (-0.5580809E-05) number of electron 319.9999991 magnetization augmentation part 24.2864595 magnetization free energy = -0.499361001593E+03 energy without entropy= -0.499348591376E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5365 2 -41.5365 3 -44.5311 4 -44.5311 5 -99.8581 6 -95.9955 7 -99.8581 8 -95.9956 9 -79.6503 10 -75.6821 11 -79.6503 12 -75.6822 13 -79.8620 14 -75.2881 15 -79.8620 16 -75.2880 17 -79.1925 18 -76.1422 19 -79.1925 20 -76.1422 21 -79.5340 22 -75.9309 23 -79.5340 24 -75.9308 25 -78.3435 26 -77.0375 27 -78.3435 28 -77.0375 29 -78.5799 30 -76.5456 31 -78.5799 32 -76.5456 33 -77.5031 34 -77.3376 35 -77.5031 36 -77.3376 37 -80.5746 38 -80.5719 39 -80.5746 40 -80.5719 41 -80.4675 42 -80.8256 43 -80.4675 44 -80.8256 45 -81.7237 46 -79.7992 47 -81.7237 48 -79.7992 49 -42.2785 50 -39.4920 51 -42.2785 52 -39.4919 53 -42.0815 54 -40.2238 55 -42.0815 56 -40.2238 57 -42.3408 58 -39.7893 59 -42.3408 60 -39.7893 61 -42.2621 62 -39.7220 63 -42.2621 64 -39.7220 65 -41.2310 66 -39.6024 67 -41.2310 68 -39.6025 69 -40.1459 70 -41.0834 71 -40.1458 72 -41.0834 73 -43.3727 74 -44.0982 75 -43.3727 76 -44.0982 77 -43.8465 78 -43.7648 79 -43.8465 80 -43.7648 81 -43.5110 82 -44.9321 83 -43.5110 84 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0.226E+03 0.638E+01 -.399E+01 -.371E+01 -.943E-04 0.882E-04 -.526E-03 0.384E+02 0.538E+01 -.630E+01 -.450E+02 -.640E+01 0.197E+01 0.660E+01 0.100E+01 0.430E+01 0.857E-07 -.150E-04 -.285E-03 -.348E+02 0.504E+02 -.239E+03 0.383E+02 -.560E+02 0.244E+03 -.346E+01 0.557E+01 -.520E+01 0.989E-04 -.826E-04 -.511E-03 -.319E+02 0.207E+02 -.104E+02 0.381E+02 -.232E+02 0.650E+01 -.625E+01 0.252E+01 0.382E+01 0.354E-04 -.326E-04 -.319E-03 -.348E+02 0.504E+02 -.239E+03 0.383E+02 -.560E+02 0.244E+03 -.346E+01 0.557E+01 -.520E+01 0.988E-04 -.836E-04 -.511E-03 -.319E+02 0.207E+02 -.104E+02 0.381E+02 -.232E+02 0.650E+01 -.625E+01 0.252E+01 0.382E+01 0.349E-04 -.431E-04 -.338E-03 ----------------------------------------------------------------------------------------------- 0.196E+02 0.518E+02 0.102E+03 0.782E-13 0.249E-12 -.379E-11 -.196E+02 -.519E+02 -.102E+03 -.222E-02 -.685E-02 -.473E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14746 -0.09648 15.12485 -0.001117 0.007744 0.021238 3.45777 4.85381 15.12485 -0.001117 0.007744 0.021238 6.91725 9.11046 21.18848 -0.002413 -0.010948 -0.002436 3.31201 4.16017 21.18848 -0.002413 -0.010948 -0.002436 3.15821 8.14859 18.89049 0.005645 -0.012530 0.008295 3.84347 1.62352 12.60559 0.013618 -0.000788 -0.009142 6.76345 3.19830 18.89049 0.005645 -0.012530 0.008295 0.23823 6.57381 12.60559 0.013618 -0.000788 -0.009142 0.80434 2.39614 18.71726 -0.019889 0.019059 0.005546 6.37837 7.56581 12.37437 -0.025414 0.008505 -0.012816 4.40957 7.34644 18.71726 -0.019889 0.019059 0.005546 2.77313 2.61552 12.37437 -0.025414 0.008505 -0.012816 3.23339 8.79799 20.30048 0.021843 0.009697 0.028741 3.87015 0.53157 11.66500 0.000230 -0.012859 0.005069 6.83862 3.84770 20.30048 0.021843 0.009697 0.028741 0.26491 5.48187 11.66500 0.000230 -0.012859 0.005069 3.03884 9.19785 17.90610 0.027571 0.009284 -0.014798 3.61720 1.02948 14.04612 0.010223 -0.013919 0.011601 6.64408 4.24755 17.90610 0.027571 0.009284 -0.014798 0.01197 5.97977 14.04612 0.010223 -0.013919 0.011601 2.00345 7.21400 18.91404 -0.004717 -0.029221 -0.010418 5.17302 2.34413 12.69490 0.003522 -0.012260 0.005527 5.60868 2.26371 18.91404 -0.004717 -0.029221 -0.010418 1.56779 7.29442 12.69490 0.003522 -0.012260 0.005527 1.26633 0.75930 16.42325 0.010567 -0.026451 -0.012242 5.39089 8.89322 14.30413 -0.002601 -0.005432 -0.038394 4.87157 5.70959 16.42325 0.010567 -0.026451 -0.012242 1.78565 3.94292 14.30413 -0.002601 -0.005432 -0.038394 2.03002 5.04083 16.79695 -0.018551 0.024195 0.012963 4.86013 4.74883 13.74411 0.002250 0.019080 -0.002151 5.63525 0.09054 16.79695 -0.018551 0.024195 0.012963 1.25489 9.69912 13.74411 0.002250 0.019080 -0.002151 0.53009 7.81410 15.84570 -0.020613 -0.019105 -0.010600 6.61964 1.93710 14.72351 0.012770 0.019956 -0.040717 4.13532 2.86380 15.84570 -0.020613 -0.019105 -0.010600 3.01440 6.88739 14.72351 0.012770 0.019956 -0.040717 1.17693 0.61720 20.57417 0.000440 0.017274 0.002868 1.30796 7.93239 21.92132 0.012837 -0.001760 -0.020161 4.78217 5.56750 20.57417 0.000440 0.017274 0.002868 4.91319 2.98210 21.92132 0.012837 -0.001760 -0.020161 1.70117 5.40851 20.78046 0.002831 0.002866 0.005760 2.00903 2.73189 22.07314 -0.001068 0.011508 0.007404 5.30640 0.45822 20.78046 0.002831 0.002866 0.005760 5.61426 7.68218 22.07314 -0.001068 0.011508 0.007404 3.44104 5.05844 23.14021 -0.015855 -0.006983 0.031165 3.23325 3.23557 19.42753 -0.007422 -0.006676 0.000101 7.04628 0.10815 23.14021 -0.015855 -0.006983 0.031165 6.83849 8.18586 19.42753 -0.007422 -0.006676 0.000101 0.98932 1.37669 17.12525 -0.019973 0.023190 0.005828 5.71112 8.37483 13.46535 -0.010080 0.006074 0.017744 4.59456 6.32699 17.12525 -0.019973 0.023190 0.005828 2.10588 3.42453 13.46535 -0.010080 0.006074 0.017744 1.93063 0.17216 16.83813 -0.011937 0.004223 -0.014725 4.71366 9.58418 14.03561 0.005771 -0.020571 0.000135 5.53587 5.12246 16.83813 -0.011937 0.004223 -0.014725 1.10842 4.63389 14.03561 0.005771 -0.020571 0.000135 1.35388 4.43660 16.43057 -0.012681 0.021978 0.003704 5.73419 5.22761 13.82687 -0.014120 -0.013785 0.000672 4.95911 9.38689 16.43057 -0.012681 0.021978 0.003704 2.12895 0.27731 13.82687 -0.014120 -0.013785 0.000672 1.60267 5.92321 16.75506 0.012036 -0.029239 -0.005740 4.98601 3.95876 13.14701 0.007575 -0.008222 -0.002606 5.20791 0.97291 16.75506 0.012036 -0.029239 -0.005740 1.38077 8.90906 13.14701 0.007575 -0.008222 -0.002606 1.47868 7.82008 15.56886 0.016419 -0.002199 -0.013043 6.05706 2.04929 13.84301 0.003375 -0.000856 0.019249 5.08391 2.86978 15.56886 0.016419 -0.002199 -0.013043 2.45182 6.99959 13.84301 0.003375 -0.000856 0.019249 0.17318 7.11168 15.18153 0.010467 0.015564 0.023815 0.23265 2.44898 14.55859 -0.006498 -0.014372 0.006946 3.77842 2.16138 15.18153 0.010467 0.015564 0.023815 3.83788 7.39928 14.55859 -0.006498 -0.014372 0.006946 0.98603 1.21796 19.77490 0.014461 -0.022325 0.000234 1.21915 6.97743 21.67221 0.004844 0.013241 0.019292 4.59127 6.16825 19.77490 0.014461 -0.022325 0.000234 4.82439 2.02714 21.67221 0.004844 0.013241 0.019292 2.00024 0.09736 20.34287 0.002807 -0.006154 -0.011056 2.11185 8.21220 21.38491 -0.008709 -0.016613 0.025987 5.60548 5.04766 20.34287 0.002807 -0.006154 -0.011056 5.71709 3.26190 21.38491 -0.008709 -0.016613 0.025987 0.90098 4.83830 20.54476 -0.000303 -0.001406 0.002868 1.15868 3.07001 22.40121 -0.007212 0.008163 -0.020593 4.50621 -0.11200 20.54476 -0.000303 -0.001406 0.002868 4.76392 8.02031 22.40121 -0.007212 0.008163 -0.020593 1.85746 6.00793 19.97721 0.003181 0.009376 -0.008106 1.75282 1.92407 21.53460 -0.003112 0.000750 0.008683 5.46270 1.05764 19.97721 0.003181 0.009376 -0.008106 5.35805 6.87437 21.53460 -0.003112 0.000750 0.008683 2.70116 5.50211 23.59067 0.014385 -0.010804 -0.019061 2.41838 3.10425 18.88744 0.014201 0.000723 0.001494 6.30639 0.55181 23.59067 0.014385 -0.010804 -0.019061 6.02361 8.05454 18.88744 0.014201 0.000723 0.001494 0.21580 -0.53407 23.76802 -0.009720 0.032966 -0.020490 0.42326 7.86097 18.93371 -0.009863 0.020067 0.006367 3.82103 4.41623 23.76802 -0.009720 0.032966 -0.020490 4.02849 2.91067 18.93371 -0.009863 0.020067 0.006367 ----------------------------------------------------------------------------------- total drift: -0.034508 -0.058696 -0.002763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6070231889 eV energy without entropy= -504.5946129721 energy(sigma->0) = -504.60081808 d Force = 0.9858909E-03[ 0.768E-03, 0.120E-02] d Energy = 0.9692516E-03 0.166E-04 d Force = 0.6739545E+01[ 0.674E+01, 0.674E+01] d Ewald = 0.6739543E+01 0.214E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000969 1 .order -0.000986 -0.001204 -0.000768 (g-gl).g = 0.514E-02 g.g = 0.587E-02 gl.gl = 0.459E-02 g(Force) = 0.587E-02 g(Stress)= 0.000E+00 ortho = 0.218E-03 gamma = 1.12116 trial = 0.19698 opt step = 0.54346 (harmonic = 0.54346) maximal distance =0.00472081 next E = -504.607715 (d E = -0.00166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1505050E-02 (-0.1059744E+00) number of electron 319.9999992 magnetization augmentation part 24.2866791 magnetization free energy = -0.499359504261E+03 energy without entropy= -0.499347062245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2077662E-02 (-0.2311160E-02) number of electron 319.9999992 magnetization augmentation part 24.2880653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 0.9434 free energy = -0.499361581923E+03 energy without entropy= -0.499349533662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1221067E-03 (-0.5376667E-04) number of electron 319.9999992 magnetization augmentation part 24.2832984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 1.0429 0.7955 free energy = -0.499361459816E+03 energy without entropy= -0.499347804871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1705366E-03 (-0.2986506E-04) number of electron 319.9999992 magnetization augmentation part 24.2946719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 1.8352 0.9607 0.2388 free energy = -0.499361630353E+03 energy without entropy= -0.499351924933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2668919E-03 (-0.2173110E-04) number of electron 319.9999992 magnetization augmentation part 24.2873847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 2.2034 0.9982 0.9982 0.2380 free energy = -0.499361363461E+03 energy without entropy= -0.499349008734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5292361E-05 (-0.7420830E-05) number of electron 319.9999992 magnetization augmentation part 24.2873847 magnetization free energy = -0.499361368754E+03 energy without entropy= -0.499348914996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5451 2 -41.5451 3 -44.5369 4 -44.5369 5 -99.8632 6 -95.9925 7 -99.8632 8 -95.9923 9 -79.6581 10 -75.6870 11 -79.6581 12 -75.6875 13 -79.8690 14 -75.2790 15 -79.8690 16 -75.2783 17 -79.1988 18 -76.1396 19 -79.1988 20 -76.1396 21 -79.5326 22 -75.9232 23 -79.5326 24 -75.9228 25 -78.3504 26 -77.0462 27 -78.3504 28 -77.0462 29 -78.5849 30 -76.5516 31 -78.5849 32 -76.5515 33 -77.5130 34 -77.3414 35 -77.5130 36 -77.3414 37 -80.5784 38 -80.5766 39 -80.5784 40 -80.5766 41 -80.4681 42 -80.8255 43 -80.4681 44 -80.8255 45 -81.7235 46 -79.8036 47 -81.7235 48 -79.8036 49 -42.2766 50 -39.5030 51 -42.2766 52 -39.5031 53 -42.0933 54 -40.2468 55 -42.0933 56 -40.2468 57 -42.3414 58 -39.8016 59 -42.3414 60 -39.8017 61 -42.2675 62 -39.7191 63 -42.2675 64 -39.7190 65 -41.2347 66 -39.6068 67 -41.2347 68 -39.6067 69 -40.1680 70 -41.0895 71 -40.1680 72 -41.0895 73 -43.3765 74 -44.1031 75 -43.3765 76 -44.1031 77 -43.8485 78 -43.7710 79 -43.8485 80 -43.7710 81 -43.5103 82 -44.9346 83 -43.5103 84 -44.9346 85 -43.3897 86 -43.8350 87 -43.3897 88 -43.8350 89 -45.5954 90 -43.1905 91 -45.5954 92 -43.1905 93 -45.4669 94 -43.0736 95 -45.4669 96 -43.0736 E-fermi : -1.8154 XC(G=0): -4.3202 alpha+bet : -3.1374 Fermi energy: -1.8154056162 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3111 2.00000 2 -28.2939 2.00000 3 -26.4038 2.00000 4 -26.3967 2.00000 5 -25.6248 2.00000 6 -25.5854 2.00000 7 -25.3639 2.00000 8 -25.3412 2.00000 9 -25.2244 2.00000 10 -25.0571 2.00000 11 -24.9157 2.00000 12 -24.9148 2.00000 13 -24.4731 2.00000 14 -24.4698 2.00000 15 -24.4118 2.00000 16 -24.3913 2.00000 17 -24.1517 2.00000 18 -24.1463 2.00000 19 -24.1220 2.00000 20 -24.1088 2.00000 21 -23.9590 2.00000 22 -23.8383 2.00000 23 -23.3330 2.00000 24 -23.3188 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1.51918 0.17963 Local ************************159288.45021 407.09183 -722.97955 -215.98185 n-local -843.90140 -837.51091 -853.11756 -2.38822 1.86245 0.69383 augment 206.56896 210.60992 218.80399 2.97586 -4.55754 0.36772 Kinetic 6060.65111 6104.71315 6243.72329 46.86476 -67.29097 2.68585 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69727 -6.70908 -5.85473 0.02202 0.13800 -0.06596 ------------------------------------------------------------------------------------- Total 2.85285 -2.59313 -2.57796 -0.20979 0.37731 0.16129 in kB 2.46259 -2.23839 -2.22530 -0.18109 0.32570 0.13922 external pressure = -0.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 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0.520E+02 0.103E+03 0.405E-12 0.117E-12 -.462E-11 -.194E+02 -.521E+02 -.103E+03 -.261E-02 -.220E-01 -.183E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14846 -0.09623 15.12490 -0.003483 0.007875 0.019925 3.45677 4.85406 15.12490 -0.003483 0.007875 0.019925 6.91860 9.11019 21.18859 -0.007210 -0.011834 -0.001502 3.31336 4.15990 21.18859 -0.007210 -0.011834 -0.001502 3.15936 8.14944 18.89189 -0.030800 -0.038547 0.006710 3.84294 1.62208 12.60574 0.081321 -0.057812 -0.031054 6.76459 3.19914 18.89189 -0.030800 -0.038547 0.006710 0.23771 6.57238 12.60574 0.081321 -0.057812 -0.031054 0.80485 2.39642 18.71693 -0.018279 0.025232 0.002745 6.37842 7.56275 12.37368 -0.069158 0.052098 -0.019739 4.41009 7.34672 18.71693 -0.018279 0.025232 0.002745 2.77318 2.61246 12.37368 -0.069158 0.052098 -0.019739 3.23463 8.79708 20.30240 0.025847 0.015686 0.031749 3.87082 0.52884 11.66556 -0.001552 0.009670 0.029300 6.83987 3.84679 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2.41822 3.10475 18.88681 0.013327 -0.000299 0.002297 6.30484 0.55109 23.58771 -0.000290 -0.001383 -0.007079 6.02345 8.05505 18.88681 0.013327 -0.000299 0.002297 0.21549 -0.53216 23.76850 0.001525 0.011394 0.002230 0.42307 7.86189 18.93307 -0.004474 0.016849 0.003805 3.82072 4.41813 23.76850 0.001525 0.011394 0.002230 4.02830 2.91160 18.93307 -0.004474 0.016849 0.003805 ----------------------------------------------------------------------------------- total drift: -0.057606 -0.048819 0.010544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6077753873 eV energy without entropy= -504.5953216296 energy(sigma->0) = -504.60154851 d Force = 0.7392096E-03[ 0.128E-03, 0.135E-02] d Energy = 0.7521985E-03-0.130E-04 d Force = 0.1186731E+02[ 0.119E+02, 0.119E+02] d Ewald = 0.1186731E+02-0.210E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1862372E-03 (-0.4845399E-01) number of electron 319.9999992 magnetization augmentation part 24.2881532 magnetization free energy = -0.499361177224E+03 energy without entropy= -0.499348945152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9638923E-03 (-0.1066624E-02) number of electron 319.9999992 magnetization augmentation part 24.2874070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 1.0366 free energy = -0.499362141116E+03 energy without entropy= -0.499349527432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2925233E-04 (-0.5554860E-04) number of electron 319.9999992 magnetization augmentation part 24.2903036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 1.1360 0.7807 free energy = -0.499362111864E+03 energy without entropy= -0.499350514551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8554474E-04 (-0.1104294E-03) number of electron 319.9999992 magnetization augmentation part 24.2830725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 1.8687 1.0105 0.2402 free energy = -0.499362197409E+03 energy without entropy= -0.499348205087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1250413E-03 (-0.2450730E-04) number of electron 319.9999992 magnetization augmentation part 24.2896716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 2.0424 1.0081 0.5045 0.2260 free energy = -0.499362072367E+03 energy without entropy= -0.499350239884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4032976E-05 (-0.1778198E-04) number of electron 319.9999992 magnetization augmentation part 24.2875633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 2.3218 1.0435 1.0435 0.2188 0.2739 free energy = -0.499362068334E+03 energy without entropy= -0.499349518482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5770409E-05 (-0.6070661E-05) number of electron 319.9999992 magnetization augmentation part 24.2875633 magnetization free energy = -0.499362062564E+03 energy without entropy= -0.499349675493E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5493 2 -41.5493 3 -44.5424 4 -44.5424 5 -99.8659 6 -95.9907 7 -99.8659 8 -95.9905 9 -79.6620 10 -75.6754 11 -79.6620 12 -75.6754 13 -79.8692 14 -75.2843 15 -79.8692 16 -75.2841 17 -79.1980 18 -76.1364 19 -79.1980 20 -76.1363 21 -79.5390 22 -75.9251 23 -79.5390 24 -75.9250 25 -78.3552 26 -77.0450 27 -78.3552 28 -77.0450 29 -78.5885 30 -76.5534 31 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Edisp (eV): -5.24679 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78887.28626 79094.36608-85618.74983 -321.22857 537.15282 117.71314 Hartree 83690.78165 83955.42929-78002.31363 -131.88136 253.59015 96.35609 E(xc) -1470.15090 -1470.32662 -1473.06211 -0.98425 1.51598 0.18203 Local ************************159275.05625 406.64983 -722.10244 -217.63533 n-local -843.96363 -837.58140 -853.22585 -2.34165 1.91256 0.69549 augment 206.55771 210.60931 218.82250 2.96948 -4.54381 0.35555 Kinetic 6060.48539 6104.70821 6244.04634 46.67809 -67.18230 2.53409 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69864 -6.70949 -5.85734 0.02254 0.13738 -0.06603 ------------------------------------------------------------------------------------- Total 2.91880 -2.57669 -2.54502 -0.11588 0.48033 0.13504 in kB 2.51952 -2.22421 -2.19687 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0.636E+01 -.626E+01 0.251E+01 0.383E+01 -.735E-04 -.757E-05 -.256E-03 -.348E+02 0.505E+02 -.239E+03 0.383E+02 -.560E+02 0.244E+03 -.347E+01 0.559E+01 -.524E+01 0.111E-03 -.782E-04 -.723E-03 -.320E+02 0.206E+02 -.102E+02 0.382E+02 -.231E+02 0.636E+01 -.626E+01 0.251E+01 0.383E+01 -.738E-04 0.137E-04 -.217E-03 ----------------------------------------------------------------------------------------------- 0.195E+02 0.516E+02 0.103E+03 -.369E-12 -.430E-12 -.391E-11 -.196E+02 -.516E+02 -.103E+03 0.539E-02 -.437E-02 0.157E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.14917 -0.09597 15.12519 -0.005345 0.004627 0.015510 3.45606 4.85433 15.12519 -0.005345 0.004627 0.015510 6.91939 9.10987 21.18864 -0.010731 -0.008295 -0.000067 3.31416 4.15957 21.18864 -0.010731 -0.008295 -0.000067 3.15972 8.14950 18.89290 -0.027193 0.001653 -0.005857 3.84364 1.62039 12.60544 0.016556 0.011374 -0.011173 6.76495 3.19920 18.89290 -0.027193 0.001653 -0.005857 0.23840 6.57069 12.60544 0.016556 0.011374 -0.011173 0.80496 2.39693 18.71675 -0.011850 0.016485 0.001027 6.37756 7.56141 12.37298 -0.022831 0.008999 -0.013542 4.41019 7.34723 18.71675 -0.011850 0.016485 0.001027 2.77232 2.61111 12.37298 -0.022831 0.008999 -0.013542 3.23579 8.79668 20.30407 0.017442 0.005044 0.015949 3.87124 0.52716 11.66630 0.002444 -0.014952 0.009346 6.84102 3.84638 20.30407 0.017442 0.005044 0.015949 0.26600 5.47746 11.66630 0.002444 -0.014952 0.009346 3.03911 9.20139 17.91064 0.027351 -0.008258 0.003868 3.61740 1.02791 14.04629 0.015589 -0.019588 0.016772 6.64435 4.25109 17.91064 0.027351 -0.008258 0.003868 0.01216 5.97821 14.04629 0.015589 -0.019588 0.016772 2.00425 7.21499 18.91517 0.008617 -0.015021 -0.012780 5.17314 2.34241 12.69354 -0.017020 -0.017091 0.007247 5.60949 2.26470 18.91517 0.008617 -0.015021 -0.012780 1.56790 7.29270 12.69354 -0.017020 -0.017091 0.007247 1.26493 0.75711 16.42343 -0.018049 0.016731 0.011960 5.39097 8.89181 14.30084 0.030023 -0.018536 0.022818 4.87017 5.70740 16.42343 -0.018049 0.016731 0.011960 1.78574 3.94152 14.30084 0.030023 -0.018536 0.022818 2.02622 5.04571 16.79565 -0.002235 -0.013660 0.000329 4.86014 4.74618 13.74691 -0.017916 -0.019918 -0.022300 5.63145 0.09541 16.79565 -0.002235 -0.013660 0.000329 1.25490 9.69648 13.74691 -0.017916 -0.019918 -0.022300 0.52917 7.81134 15.84628 0.033396 0.034030 0.031718 6.62080 1.93795 14.72133 -0.003035 -0.006605 -0.005414 4.13441 2.86104 15.84628 0.033396 0.034030 0.031718 3.01556 6.88825 14.72133 -0.003035 -0.006605 -0.005414 1.17952 0.61845 20.57470 0.009506 -0.003767 0.003422 1.30847 7.93016 21.92359 -0.010598 0.010993 -0.007278 4.78476 5.56875 20.57470 0.009506 -0.003767 0.003422 4.91371 2.97987 21.92359 -0.010598 0.010993 -0.007278 1.70389 5.40956 20.78047 -0.010023 0.007604 -0.010821 2.00671 2.73395 22.07474 0.013243 0.015951 0.004647 5.30913 0.45927 20.78047 -0.010023 0.007604 -0.010821 5.61194 7.68424 22.07474 0.013243 0.015951 0.004647 3.44201 5.06002 23.14015 -0.003125 0.004905 -0.029162 3.23279 3.23597 19.42672 0.002316 0.002504 0.013858 7.04724 0.10973 23.14015 -0.003125 0.004905 -0.029162 6.83802 8.18626 19.42672 0.002316 0.002504 0.013858 0.98889 1.37630 17.12543 -0.008258 -0.003017 -0.022649 5.71110 8.37400 13.46351 -0.002435 -0.010098 -0.014008 4.59412 6.32660 17.12543 -0.008258 -0.003017 -0.022649 2.10586 3.42371 13.46351 -0.002435 -0.010098 -0.014008 1.92875 0.17030 16.83831 0.005915 -0.008587 -0.003911 4.71446 9.58217 14.03472 -0.030897 0.013014 -0.023389 5.53399 5.12059 16.83831 0.005915 -0.008587 -0.003911 1.10922 4.63187 14.03472 -0.030897 0.013014 -0.023389 1.34955 4.44046 16.43158 -0.006839 0.029338 0.008518 5.73360 5.22467 13.82740 0.011304 0.006190 0.006681 4.95478 9.39075 16.43158 -0.006839 0.029338 0.008518 2.12836 0.27437 13.82740 0.011304 0.006190 0.006681 1.60003 5.92768 16.75025 -0.005403 0.004295 -0.006105 4.98548 3.95667 13.14798 0.001466 0.001457 0.008021 5.20527 0.97738 16.75025 -0.005403 0.004295 -0.006105 1.38024 8.90697 13.14798 0.001466 0.001457 0.008021 1.47795 7.82202 15.56803 -0.011540 -0.008090 -0.009612 6.05801 2.04916 13.84211 -0.006499 0.003867 -0.004023 5.08318 2.87173 15.56803 -0.011540 -0.008090 -0.009612 2.45277 6.99945 13.84211 -0.006499 0.003867 -0.004023 0.17361 7.11072 15.18287 -0.009122 -0.023877 -0.016614 0.23338 2.44928 14.55690 0.020474 0.001868 -0.003079 3.77884 2.16043 15.18287 -0.009122 -0.023877 -0.016614 3.83861 7.39958 14.55690 0.020474 0.001868 -0.003079 0.98849 1.21855 19.77524 0.016535 -0.021730 0.000387 1.21941 6.97607 21.67261 0.008385 -0.004377 0.015014 4.59373 6.16884 19.77524 0.016535 -0.021730 0.000387 4.82465 2.02577 21.67261 0.008385 -0.004377 0.015014 2.00320 0.09835 20.34387 -0.008719 0.001261 -0.007287 2.11195 8.21080 21.38830 0.010293 -0.012925 0.014743 5.60844 5.04864 20.34387 -0.008719 0.001261 -0.007287 5.71719 3.26050 21.38830 0.010293 -0.012925 0.014743 0.90296 4.83960 20.54521 0.014623 0.004316 0.007529 1.15418 3.07361 22.39511 -0.013438 0.013359 -0.019586 4.50820 -0.11069 20.54521 0.014623 0.004316 0.007529 4.75941 8.02391 22.39511 -0.013438 0.013359 -0.019586 1.85940 6.00973 19.97660 0.003183 -0.001838 0.007699 1.75348 1.92408 21.53812 -0.003676 0.001315 0.002940 5.46463 1.05943 19.97660 0.003183 -0.001838 0.007699 5.35871 6.87437 21.53812 -0.003676 0.001315 0.002940 2.69858 5.50090 23.58566 -0.013530 0.007108 0.003064 2.41829 3.10508 18.88643 0.005540 -0.001386 -0.001406 6.30381 0.55060 23.58566 -0.013530 0.007108 0.003064 6.02352 8.05538 18.88643 0.005540 -0.001386 -0.001406 0.21530 -0.53077 23.76885 0.008048 -0.001062 0.015321 0.42288 7.86272 18.93270 -0.001939 0.014390 0.001675 3.82053 4.41953 23.76885 0.008048 -0.001062 0.015321 4.02812 2.91243 18.93270 -0.001939 0.014390 0.001675 ----------------------------------------------------------------------------------- total drift: -0.089627 -0.050167 0.015685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6088529427 eV energy without entropy= -504.5964658719 energy(sigma->0) = -504.60265941 d Force = 0.1046492E-02[ 0.737E-03, 0.136E-02] d Energy = 0.1077555E-02-0.311E-04 d Force = 0.8396315E+01[ 0.840E+01, 0.839E+01] d Ewald = 0.8396317E+01-0.216E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001078 1 .order -0.001046 -0.001356 -0.000737 (g-gl).g = 0.503E-02 g.g = 0.478E-02 gl.gl = 0.587E-02 g(Force) = 0.478E-02 g(Stress)= 0.000E+00 ortho = 0.370E-03 gamma = 0.85698 trial = 0.26627 opt step = 0.58263 (harmonic = 0.58263) maximal distance =0.00408230 next E = -504.609259 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1319581E-02 (-0.6837002E-01) number of electron 319.9999993 magnetization augmentation part 24.2892113 magnetization free energy = -0.499360748753E+03 energy without entropy= -0.499348606514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1358685E-02 (-0.1497943E-02) number of electron 319.9999993 magnetization augmentation part 24.2876466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 1.0456 free energy = -0.499362107438E+03 energy without entropy= -0.499349274873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1330503E-04 (-0.3419631E-04) number of electron 319.9999993 magnetization augmentation part 24.2937335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 1.1050 0.6480 free energy = -0.499362094133E+03 energy without entropy= -0.499351394388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4883216E-04 (-0.2700296E-04) number of electron 319.9999993 magnetization augmentation part 24.2825448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 1.8214 1.0162 0.2249 free energy = -0.499362142965E+03 energy without entropy= -0.499347725194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1607511E-03 (-0.1314317E-04) number of electron 319.9999993 magnetization augmentation part 24.2896051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1436 2.3246 1.0138 1.0138 0.2220 free energy = -0.499361982214E+03 energy without entropy= -0.499349821097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4984166E-05 (-0.5957330E-05) number of electron 319.9999993 magnetization augmentation part 24.2896051 magnetization free energy = -0.499361987198E+03 energy without entropy= -0.499349554521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5536 2 -41.5536 3 -44.5485 4 -44.5485 5 -99.8684 6 -95.9881 7 -99.8684 8 -95.9874 9 -79.6661 10 -75.6589 11 -79.6661 12 -75.6604 13 -79.8688 14 -75.2906 15 -79.8688 16 -75.2886 17 -79.1960 18 -76.1325 19 -79.1960 20 -76.1324 21 -79.5458 22 -75.9273 23 -79.5458 24 -75.9259 25 -78.3598 26 -77.0437 27 -78.3598 28 -77.0437 29 -78.5925 30 -76.5552 31 -78.5925 32 -76.5551 33 -77.5205 34 -77.3461 35 -77.5206 36 -77.3460 37 -80.5879 38 -80.5883 39 -80.5879 40 -80.5883 41 -80.4710 42 -80.8260 43 -80.4710 44 -80.8260 45 -81.7257 46 -79.8157 47 -81.7257 48 -79.8157 49 -42.2809 50 -39.5120 51 -42.2809 52 -39.5122 53 -42.1045 54 -40.2417 55 -42.1045 56 -40.2416 57 -42.3594 58 -39.8053 59 -42.3594 60 -39.8053 61 -42.2820 62 -39.7207 63 -42.2820 64 -39.7205 65 -41.2400 66 -39.6206 67 -41.2401 68 -39.6204 69 -40.1817 70 -41.1032 71 -40.1817 72 -41.1032 73 -43.3918 74 -44.1173 75 -43.3918 76 -44.1173 77 -43.8539 78 -43.7963 79 -43.8539 80 -43.7963 81 -43.5167 82 -44.9299 83 -43.5167 84 -44.9299 85 -43.3866 86 -43.8356 87 -43.3866 88 -43.8356 89 -45.6081 90 -43.2059 91 -45.6081 92 -43.2059 93 -45.4809 94 -43.0887 95 -45.4809 96 -43.0887 E-fermi : -1.8138 XC(G=0): -4.3205 alpha+bet : -3.1374 Fermi energy: -1.8137515410 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3121 2.00000 2 -28.2948 2.00000 3 -26.4143 2.00000 4 -26.4071 2.00000 5 -25.6278 2.00000 6 -25.5867 2.00000 7 -25.3789 2.00000 8 -25.3527 2.00000 9 -25.2290 2.00000 10 -25.0644 2.00000 11 -24.9236 2.00000 12 -24.9212 2.00000 13 -24.4837 2.00000 14 -24.4805 2.00000 15 -24.4014 2.00000 16 -24.3807 2.00000 17 -24.1552 2.00000 18 -24.1489 2.00000 19 -24.1266 2.00000 20 -24.1205 2.00000 21 -23.9565 2.00000 22 -23.8400 2.00000 23 -23.3472 2.00000 24 -23.3333 2.00000 25 -23.1111 2.00000 26 -23.0974 2.00000 27 -22.1880 2.00000 28 -22.1852 2.00000 29 -21.8267 2.00000 30 -21.8247 2.00000 31 -21.5797 2.00000 32 -21.4963 2.00000 33 -21.2314 2.00000 34 -21.1379 2.00000 35 -20.3184 2.00000 36 -20.2849 2.00000 37 -20.2491 2.00000 38 -20.2116 2.00000 39 -20.0896 2.00000 40 -20.0042 2.00000 41 -14.6484 2.00000 42 -14.3088 2.00000 43 -14.2908 2.00000 44 -14.2140 2.00000 45 -13.6604 2.00000 46 -13.5030 2.00000 47 -13.2794 2.00000 48 -13.2068 2.00000 49 -13.1662 2.00000 50 -12.8426 2.00000 51 -12.8116 2.00000 52 -12.6780 2.00000 53 -12.5906 2.00000 54 -12.5132 2.00000 55 -11.8831 2.00000 56 -11.7272 2.00000 57 -11.5497 2.00000 58 -11.4541 2.00000 59 -11.3939 2.00000 60 -11.3234 2.00000 61 -11.2616 2.00000 62 -11.1273 2.00000 63 -11.0552 2.00000 64 -10.9907 2.00000 65 -10.8154 2.00000 66 -10.7831 2.00000 67 -10.6042 2.00000 68 -10.5870 2.00000 69 -10.4458 2.00000 70 -10.3424 2.00000 71 -10.2191 2.00000 72 -10.0774 2.00000 73 -10.0124 2.00000 74 -9.9686 2.00000 75 -9.9379 2.00000 76 -9.9096 2.00000 77 -9.8751 2.00000 78 -9.7608 2.00000 79 -9.6616 2.00000 80 -9.5961 2.00000 81 -9.5810 2.00000 82 -9.5153 2.00000 83 -9.4456 2.00000 84 -9.4001 2.00000 85 -9.1588 2.00000 86 -8.7000 2.00000 87 -8.6742 2.00000 88 -8.5158 2.00000 89 -8.4947 2.00000 90 -8.3851 2.00000 91 -8.3282 2.00000 92 -8.2843 2.00000 93 -8.2464 2.00000 94 -8.1966 2.00000 95 -8.1353 2.00000 96 -8.1184 2.00000 97 -7.9884 2.00000 98 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-3.8865 2.00000 149 -3.7552 2.00000 150 -3.7525 2.00000 151 -3.6581 2.00000 152 -3.6461 2.00000 153 -3.4711 2.00000 154 -3.3918 2.00000 155 -2.4438 2.00000 156 -2.3722 2.00000 157 -2.1965 2.00000 158 -2.1007 2.00000 159 -1.8961 1.98014 160 -1.8640 1.84503 161 -1.7965 0.62462 162 -0.5870 0.00000 163 -0.0470 0.00000 164 -0.0328 0.00000 165 0.6400 0.00000 166 1.0155 0.00000 167 1.4597 0.00000 168 1.5788 0.00000 169 1.7560 0.00000 170 1.8579 0.00000 171 2.0438 0.00000 172 2.1636 0.00000 173 2.4370 0.00000 174 2.4773 0.00000 175 2.6640 0.00000 176 2.6992 0.00000 177 2.8119 0.00000 178 2.8965 0.00000 179 2.9639 0.00000 180 3.0619 0.00000 181 3.0755 0.00000 182 3.1839 0.00000 183 3.1967 0.00000 184 3.3016 0.00000 185 3.3616 0.00000 186 3.4767 0.00000 187 3.5241 0.00000 188 3.6214 0.00000 189 3.6570 0.00000 190 3.7905 0.00000 191 3.8243 0.00000 192 4.0124 0.00000 193 4.0236 0.00000 194 4.1601 0.00000 195 4.1798 0.00000 196 4.2375 0.00000 197 4.3210 0.00000 198 4.3600 0.00000 199 4.4989 0.00000 200 4.5770 0.00000 201 4.5836 0.00000 202 4.7132 0.00000 203 4.9316 0.00000 204 4.9439 0.00000 205 4.9939 0.00000 206 5.0577 0.00000 207 5.1262 0.00000 208 5.2322 0.00000 209 5.3173 0.00000 210 5.3512 0.00000 211 5.4005 0.00000 212 5.4082 0.00000 213 5.4700 0.00000 214 5.6070 0.00000 215 5.6157 0.00000 216 5.6433 0.00000 217 5.7128 0.00000 218 5.7172 0.00000 219 5.7890 0.00000 220 5.8644 0.00000 221 5.8960 0.00000 222 5.9363 0.00000 223 5.9788 0.00000 224 6.0335 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3055 2.00000 2 -28.2968 2.00000 3 -26.4123 2.00000 4 -26.4088 2.00000 5 -25.6181 2.00000 6 -25.5975 2.00000 7 -25.3749 2.00000 8 -25.3620 2.00000 9 -25.1890 2.00000 10 -25.1027 2.00000 11 -24.9382 2.00000 12 -24.9382 2.00000 13 -24.5389 2.00000 14 -24.5288 2.00000 15 -24.3955 2.00000 16 -24.3851 2.00000 17 -24.1994 2.00000 18 -24.1908 2.00000 19 -24.0351 2.00000 20 -24.0084 2.00000 21 -23.9142 2.00000 22 -23.8408 2.00000 23 -23.3469 2.00000 24 -23.3399 2.00000 25 -23.1063 2.00000 26 -23.0993 2.00000 27 -22.1848 2.00000 28 -22.1831 2.00000 29 -21.8511 2.00000 30 -21.8503 2.00000 31 -21.5387 2.00000 32 -21.4959 2.00000 33 -21.2035 2.00000 34 -21.1596 2.00000 35 -20.2999 2.00000 36 -20.2825 2.00000 37 -20.2599 2.00000 38 -20.2414 2.00000 39 -20.0600 2.00000 40 -20.0179 2.00000 41 -14.6314 2.00000 42 -14.4490 2.00000 43 -14.3021 2.00000 44 -14.2947 2.00000 45 -13.6501 2.00000 46 -13.5604 2.00000 47 -13.2820 2.00000 48 -13.2269 2.00000 49 -12.9945 2.00000 50 -12.9885 2.00000 51 -12.9057 2.00000 52 -12.7890 2.00000 53 -12.5293 2.00000 54 -12.3647 2.00000 55 -11.8383 2.00000 56 -11.7998 2.00000 57 -11.4730 2.00000 58 -11.4378 2.00000 59 -11.2477 2.00000 60 -11.2154 2.00000 61 -11.1549 2.00000 62 -11.1003 2.00000 63 -11.0119 2.00000 64 -10.9517 2.00000 65 -10.8051 2.00000 66 -10.7059 2.00000 67 -10.6782 2.00000 68 -10.6013 2.00000 69 -10.4828 2.00000 70 -10.4160 2.00000 71 -10.1501 2.00000 72 -10.0386 2.00000 73 -10.0044 2.00000 74 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0.000387 5.60977 5.04911 20.34426 -0.010556 0.002544 -0.005217 5.71715 3.25967 21.39014 0.032153 -0.005128 0.000387 0.90405 4.84028 20.54550 0.011722 0.001561 0.005666 1.15186 3.07544 22.39208 -0.005159 0.012774 -0.023030 4.50929 -0.11001 20.54550 0.011722 0.001561 0.005666 4.75709 8.02573 22.39208 -0.005159 0.012774 -0.023030 1.86035 6.01062 19.97632 0.001207 -0.008621 0.015528 1.75373 1.92405 21.53980 -0.001356 0.007117 0.003103 5.46559 1.06032 19.97632 0.001207 -0.008621 0.015528 5.35897 6.87434 21.53980 -0.001356 0.007117 0.003103 2.69736 5.50031 23.58324 -0.030428 0.017738 0.015253 2.41836 3.10547 18.88597 -0.004336 -0.002349 -0.006007 6.30260 0.55002 23.58324 -0.030428 0.017738 0.015253 6.02360 8.05577 18.88597 -0.004336 -0.002349 -0.006007 0.21508 -0.52910 23.76927 0.015355 -0.015652 0.030932 0.42267 7.86370 18.93226 0.000470 0.011911 -0.001144 3.82031 4.42119 23.76927 0.015355 -0.015652 0.030932 4.02790 2.91341 18.93226 0.000470 0.011911 -0.001144 ----------------------------------------------------------------------------------- total drift: -0.073344 -0.081124 0.038732 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6092339061 eV energy without entropy= -504.5968012289 energy(sigma->0) = -504.60301757 d Force = 0.3958652E-03[-0.833E-04, 0.875E-03] d Energy = 0.3809634E-03 0.149E-04 d Force = 0.9983945E+01[ 0.999E+01, 0.998E+01] d Ewald = 0.9983946E+01-0.603E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1266955E-05 (-0.2801721E-01) number of electron 319.9999994 magnetization augmentation part 24.2873599 magnetization free energy = -0.499361983481E+03 energy without entropy= -0.499349431004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5673836E-03 (-0.5980591E-03) number of electron 319.9999994 magnetization augmentation part 24.2907726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7743 0.7743 free energy = -0.499362550865E+03 energy without entropy= -0.499351040376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6672307E-04 (-0.3912010E-04) number of electron 319.9999994 magnetization augmentation part 24.2828992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6194 0.9359 0.3028 free energy = -0.499362617588E+03 energy without entropy= -0.499348507186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1149456E-03 (-0.1789689E-04) number of electron 319.9999994 magnetization augmentation part 24.2901159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 1.7803 0.9760 0.2235 free energy = -0.499362502642E+03 energy without entropy= -0.499350800880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4565492E-05 (-0.1143743E-04) number of electron 319.9999994 magnetization augmentation part 24.2878269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 2.0160 0.9562 0.4549 0.2205 free energy = -0.499362498076E+03 energy without entropy= -0.499349978144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4986789E-05 (-0.2571545E-04) number of electron 319.9999994 magnetization augmentation part 24.2886639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 2.2672 0.9873 0.9873 0.2188 0.2742 free energy = -0.499362493090E+03 energy without entropy= -0.499350236011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3911246E-05 (-0.3641238E-05) number of electron 319.9999994 magnetization augmentation part 24.2886639 magnetization free energy = -0.499362489178E+03 energy without entropy= -0.499350194332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5558 2 -41.5558 3 -44.5503 4 -44.5503 5 -99.8687 6 -95.9887 7 -99.8687 8 -95.9886 9 -79.6642 10 -75.6604 11 -79.6642 12 -75.6604 13 -79.8677 14 -75.2875 15 -79.8677 16 -75.2875 17 -79.1989 18 -76.1339 19 -79.1989 20 -76.1339 21 -79.5474 22 -75.9289 23 -79.5474 24 -75.9289 25 -78.3630 26 -77.0432 27 -78.3630 28 -77.0432 29 -78.5943 30 -76.5575 31 -78.5943 32 -76.5575 33 -77.5228 34 -77.3472 35 -77.5228 36 -77.3472 37 -80.5897 38 -80.5906 39 -80.5897 40 -80.5906 41 -80.4717 42 -80.8256 43 -80.4717 44 -80.8256 45 -81.7250 46 -79.8181 47 -81.7250 48 -79.8181 49 -42.2863 50 -39.5138 51 -42.2863 52 -39.5138 53 -42.1059 54 -40.2362 55 -42.1059 56 -40.2362 57 -42.3649 58 -39.8046 59 -42.3649 60 -39.8046 61 -42.2818 62 -39.7256 63 -42.2818 64 -39.7256 65 -41.2446 66 -39.6245 67 -41.2446 68 -39.6245 69 -40.1798 70 -41.1027 71 -40.1798 72 -41.1027 73 -43.3945 74 -44.1189 75 -43.3945 76 -44.1189 77 -43.8563 78 -43.7997 79 -43.8563 80 -43.7997 81 -43.5190 82 -44.9270 83 -43.5190 84 -44.9270 85 -43.3864 86 -43.8339 87 -43.3864 88 -43.8339 89 -45.6056 90 -43.2073 91 -45.6056 92 -43.2073 93 -45.4781 94 -43.0922 95 -45.4781 96 -43.0922 E-fermi : -1.8136 XC(G=0): -4.3181 alpha+bet : -3.1374 Fermi energy: -1.8135689405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3123 2.00000 2 -28.2950 2.00000 3 -26.4124 2.00000 4 -26.4052 2.00000 5 -25.6276 2.00000 6 -25.5859 2.00000 7 -25.3811 2.00000 8 -25.3542 2.00000 9 -25.2301 2.00000 10 -25.0660 2.00000 11 -24.9251 2.00000 12 -24.9228 2.00000 13 -24.4863 2.00000 14 -24.4827 2.00000 15 -24.4005 2.00000 16 -24.3799 2.00000 17 -24.1543 2.00000 18 -24.1511 2.00000 19 -24.1298 2.00000 20 -24.1207 2.00000 21 -23.9553 2.00000 22 -23.8388 2.00000 23 -23.3500 2.00000 24 -23.3361 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2.00000 126 -6.1086 2.00000 127 -6.0180 2.00000 128 -5.9940 2.00000 129 -5.9237 2.00000 130 -5.9232 2.00000 131 -5.8762 2.00000 132 -5.8031 2.00000 133 -5.4044 2.00000 134 -5.3268 2.00000 135 -5.2547 2.00000 136 -5.2154 2.00000 137 -5.0173 2.00000 138 -4.9580 2.00000 139 -4.8647 2.00000 140 -4.7236 2.00000 141 -4.5312 2.00000 142 -4.4463 2.00000 143 -4.3864 2.00000 144 -4.2847 2.00000 145 -4.2193 2.00000 146 -4.1442 2.00000 147 -3.9138 2.00000 148 -3.8873 2.00000 149 -3.7560 2.00000 150 -3.7526 2.00000 151 -3.6587 2.00000 152 -3.6455 2.00000 153 -3.4726 2.00000 154 -3.3931 2.00000 155 -2.4451 2.00000 156 -2.3735 2.00000 157 -2.1961 2.00000 158 -2.1006 2.00000 159 -1.8961 1.98036 160 -1.8642 1.84762 161 -1.7958 0.61455 162 -0.5872 0.00000 163 -0.0449 0.00000 164 -0.0333 0.00000 165 0.6400 0.00000 166 1.0154 0.00000 167 1.4601 0.00000 168 1.5800 0.00000 169 1.7565 0.00000 170 1.8574 0.00000 171 2.0432 0.00000 172 2.1632 0.00000 173 2.4376 0.00000 174 2.4774 0.00000 175 2.6657 0.00000 176 2.6984 0.00000 177 2.8119 0.00000 178 2.8964 0.00000 179 2.9646 0.00000 180 3.0618 0.00000 181 3.0754 0.00000 182 3.1840 0.00000 183 3.1940 0.00000 184 3.3011 0.00000 185 3.3612 0.00000 186 3.4767 0.00000 187 3.5260 0.00000 188 3.6222 0.00000 189 3.6581 0.00000 190 3.7918 0.00000 191 3.8246 0.00000 192 4.0118 0.00000 193 4.0227 0.00000 194 4.1611 0.00000 195 4.1784 0.00000 196 4.2377 0.00000 197 4.3202 0.00000 198 4.3616 0.00000 199 4.5004 0.00000 200 4.5800 0.00000 201 4.5841 0.00000 202 4.7133 0.00000 203 4.9316 0.00000 204 4.9454 0.00000 205 4.9957 0.00000 206 5.0621 0.00000 207 5.1260 0.00000 208 5.2331 0.00000 209 5.3186 0.00000 210 5.3510 0.00000 211 5.3990 0.00000 212 5.4100 0.00000 213 5.4699 0.00000 214 5.6067 0.00000 215 5.6167 0.00000 216 5.6466 0.00000 217 5.7148 0.00000 218 5.7166 0.00000 219 5.7890 0.00000 220 5.8637 0.00000 221 5.8963 0.00000 222 5.9357 0.00000 223 5.9768 0.00000 224 6.0332 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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2.00000 103 -7.7709 2.00000 104 -7.7382 2.00000 105 -7.6896 2.00000 106 -7.6215 2.00000 107 -7.6081 2.00000 108 -7.5549 2.00000 109 -7.5382 2.00000 110 -7.5274 2.00000 111 -7.4744 2.00000 112 -7.4661 2.00000 113 -7.3901 2.00000 114 -7.3474 2.00000 115 -7.0048 2.00000 116 -6.9758 2.00000 117 -6.7729 2.00000 118 -6.7584 2.00000 119 -6.6860 2.00000 120 -6.6584 2.00000 121 -6.6522 2.00000 122 -6.6306 2.00000 123 -6.3859 2.00000 124 -6.3807 2.00000 125 -6.2344 2.00000 126 -6.1497 2.00000 127 -6.1214 2.00000 128 -6.0744 2.00000 129 -5.9241 2.00000 130 -5.9178 2.00000 131 -5.9058 2.00000 132 -5.9008 2.00000 133 -5.4337 2.00000 134 -5.3792 2.00000 135 -5.2368 2.00000 136 -5.2043 2.00000 137 -4.9983 2.00000 138 -4.9715 2.00000 139 -4.8539 2.00000 140 -4.7849 2.00000 141 -4.5056 2.00000 142 -4.4744 2.00000 143 -4.3269 2.00000 144 -4.2842 2.00000 145 -4.2269 2.00000 146 -4.2071 2.00000 147 -3.9089 2.00000 148 -3.9079 2.00000 149 -3.7425 2.00000 150 -3.7329 2.00000 151 -3.6673 2.00000 152 -3.6668 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0.015365 0.012061 2.41839 3.10571 18.88564 -0.005387 -0.001987 -0.003861 6.30162 0.54976 23.58178 -0.024940 0.015365 0.012061 6.02362 8.05600 18.88564 -0.005387 -0.001987 -0.003861 0.21503 -0.52814 23.76973 0.011986 -0.010294 0.024606 0.42253 7.86441 18.93197 0.003380 0.009908 -0.002142 3.82026 4.42216 23.76973 0.011986 -0.010294 0.024606 4.02776 2.91411 18.93197 0.003380 0.009908 -0.002142 ----------------------------------------------------------------------------------- total drift: -0.079750 -0.090821 0.041305 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6099972256 eV energy without entropy= -504.5977023789 energy(sigma->0) = -504.60384980 d Force = 0.7617913E-03[ 0.697E-03, 0.827E-03] d Energy = 0.7633195E-03-0.153E-05 d Force = 0.5679537E+01[ 0.568E+01, 0.568E+01] d Ewald = 0.5679538E+01-0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000763 1 .order -0.000762 -0.000827 -0.000697 (g-gl).g = 0.745E-02 g.g = 0.676E-02 gl.gl = 0.478E-02 g(Force) = 0.676E-02 g(Stress)= 0.000E+00 ortho =-0.263E-03 gamma = 1.55893 trial = 0.13011 opt step = 0.52043 (harmonic = 0.83032) maximal distance =0.00605049 next E = -504.611871 (d E = -0.00264) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3912167E-02 (-0.2520130E+00) number of electron 319.9999997 magnetization augmentation part 24.2833418 magnetization free energy = -0.499358580922E+03 energy without entropy= -0.499345719712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5025534E-02 (-0.5299154E-02) number of electron 319.9999997 magnetization augmentation part 24.2935594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7765 0.7765 free energy = -0.499363606456E+03 energy without entropy= -0.499353846516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4901168E-03 (-0.1754688E-03) number of electron 319.9999997 magnetization augmentation part 24.2698438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6115 0.9158 0.3073 free energy = -0.499364096573E+03 energy without entropy= -0.499346996551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8907269E-03 (-0.7234070E-04) number of electron 319.9999997 magnetization augmentation part 24.2920374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 1.7901 0.9844 0.2154 free energy = -0.499363205846E+03 energy without entropy= -0.499353091894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1861204E-03 (-0.5810192E-04) number of electron 319.9999997 magnetization augmentation part 24.2865111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 2.1954 0.9855 0.9855 0.2146 free energy = -0.499363019726E+03 energy without entropy= -0.499350843511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1122790E-04 (-0.1155657E-04) number of electron 319.9999997 magnetization augmentation part 24.2867565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 2.3459 0.2144 1.0415 1.0415 0.7295 free energy = -0.499363030954E+03 energy without entropy= -0.499350852689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6132977E-06 (-0.1808688E-05) number of electron 319.9999997 magnetization augmentation part 24.2867565 magnetization free energy = -0.499363031567E+03 energy without entropy= -0.499350845130E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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-0.001270 0.002726 0.21489 -0.52523 23.77110 0.001825 0.004192 0.006316 0.42212 7.86652 18.93110 0.010983 0.003668 -0.004712 3.82013 4.42506 23.77110 0.001825 0.004192 0.006316 4.02735 2.91622 18.93110 0.010983 0.003668 -0.004712 ----------------------------------------------------------------------------------- total drift: -0.035191 -0.100321 0.032934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6113251881 eV energy without entropy= -504.5991387507 energy(sigma->0) = -504.60523197 d Force = 0.1375717E-02[ 0.660E-03, 0.209E-02] d Energy = 0.1327962E-02 0.478E-04 d Force = 0.1707233E+02[ 0.171E+02, 0.170E+02] d Ewald = 0.1707235E+02-0.230E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1183221E-02 (-0.5369340E-01) number of electron 320.0000000 magnetization augmentation part 24.2841328 magnetization free energy = -0.499361847733E+03 energy without entropy= -0.499349381601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1089694E-02 (-0.1161126E-02) number of electron 320.0000000 magnetization augmentation part 24.2886678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7661 0.7661 free energy = -0.499362937427E+03 energy without entropy= -0.499351852696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1083430E-03 (-0.1022808E-03) number of electron 320.0000000 magnetization augmentation part 24.2783386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6179 0.9294 0.3063 free energy = -0.499363045770E+03 energy without entropy= -0.499348564461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2035587E-03 (-0.5177213E-04) number of electron 320.0000000 magnetization augmentation part 24.2879765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 1.7337 0.9780 0.2245 free energy = -0.499362842211E+03 energy without entropy= -0.499351571098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2494711E-05 (-0.2258477E-04) number of electron 320.0000000 magnetization augmentation part 24.2843225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 1.9961 0.9607 0.3955 0.2206 free energy = -0.499362839716E+03 energy without entropy= -0.499350265610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2195511E-04 (-0.5575874E-04) number of electron 320.0000000 magnetization augmentation part 24.2860055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9504 2.2647 0.9996 0.9996 0.2181 0.2700 free energy = -0.499362817761E+03 energy without entropy= -0.499350777590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6086091E-05 (-0.5304529E-05) number of electron 320.0000000 magnetization augmentation part 24.2860055 magnetization free energy = -0.499362811675E+03 energy without entropy= -0.499350680483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5638 2 -41.5638 3 -44.5573 4 -44.5573 5 -99.8684 6 -95.9899 7 -99.8684 8 -95.9899 9 -79.6543 10 -75.6611 11 -79.6543 12 -75.6613 13 -79.8604 14 -75.2803 15 -79.8604 16 -75.2801 17 -79.2093 18 -76.1343 19 -79.2093 20 -76.1343 21 -79.5527 22 -75.9378 23 -79.5527 24 -75.9376 25 -78.3749 26 -77.0395 27 -78.3749 28 -77.0395 29 -78.5998 30 -76.5656 31 -78.5998 32 -76.5655 33 -77.5290 34 -77.3503 35 -77.5290 36 -77.3503 37 -80.5960 38 -80.5981 39 -80.5960 40 -80.5981 41 -80.4722 42 -80.8213 43 -80.4722 44 -80.8213 45 -81.7227 46 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8.03247 22.38084 0.032855 0.006797 -0.037452 1.86368 6.01339 19.97587 -0.001795 -0.012195 0.013408 1.75457 1.92419 21.54573 0.011517 0.032180 0.008358 5.46892 1.06309 19.97587 -0.001795 -0.012195 0.013408 5.35981 6.87448 21.54573 0.011517 0.032180 0.008358 2.69213 5.49890 23.57537 -0.003174 0.005759 -0.000731 2.41849 3.10675 18.88419 -0.010796 -0.000871 0.005533 6.29736 0.54861 23.57537 -0.003174 0.005759 -0.000731 6.02372 8.05704 18.88419 -0.010796 -0.000871 0.005533 0.21483 -0.52389 23.77174 -0.002659 0.011077 -0.002074 0.42193 7.86750 18.93070 0.014480 0.000910 -0.006037 3.82006 4.42640 23.77174 -0.002659 0.011077 -0.002074 4.02716 2.91720 18.93070 0.014480 0.000910 -0.006037 ----------------------------------------------------------------------------------- total drift: -0.024595 -0.110701 0.043694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6114684871 eV energy without entropy= -504.5993372956 energy(sigma->0) = -504.60540289 d Force = 0.1381258E-03[-0.285E-04, 0.305E-03] d Energy = 0.1432991E-03-0.517E-05 d Force = 0.7896375E+01[ 0.790E+01, 0.789E+01] d Ewald = 0.7896376E+01-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9754201E-04 (-0.5937456E-01) number of electron 320.0000002 magnetization augmentation part 24.2838029 magnetization free energy = -0.499362720219E+03 energy without entropy= -0.499350813767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1171968E-02 (-0.1266941E-02) number of electron 320.0000002 magnetization augmentation part 24.2818664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 0.9746 free energy = -0.499363892187E+03 energy without entropy= -0.499351201605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3038607E-04 (-0.3200250E-04) number of electron 320.0000002 magnetization augmentation part 24.2889962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7534 1.0244 0.4823 free energy = -0.499363922574E+03 energy without entropy= -0.499353651107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6758530E-04 (-0.1746636E-04) number of electron 320.0000002 magnetization augmentation part 24.2802348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 1.8199 0.9720 0.2358 free energy = -0.499363854988E+03 energy without entropy= -0.499350492001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5893118E-04 (-0.9571156E-05) number of electron 320.0000002 magnetization augmentation part 24.2845058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 2.1746 1.0316 1.0316 0.2335 free energy = -0.499363796057E+03 energy without entropy= -0.499351831735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3712470E-05 (-0.4869147E-05) number of electron 320.0000002 magnetization augmentation part 24.2845058 magnetization free energy = -0.499363799770E+03 energy without entropy= -0.499351631485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5624 2 -41.5624 3 -44.5595 4 -44.5595 5 -99.8675 6 -95.9882 7 -99.8675 8 -95.9889 9 -79.6533 10 -75.6721 11 -79.6533 12 -75.6706 13 -79.8642 14 -75.2767 15 -79.8642 16 -75.2789 17 -79.2067 18 -76.1279 19 -79.2067 20 -76.1281 21 -79.5499 22 -75.9313 23 -79.5499 24 -75.9327 25 -78.3750 26 -77.0373 27 -78.3750 28 -77.0372 29 -78.5968 30 -76.5647 31 -78.5968 32 -76.5648 33 -77.5267 34 -77.3455 35 -77.5267 36 -77.3455 37 -80.5977 38 -80.5997 39 -80.5977 40 -80.5997 41 -80.4743 42 -80.8224 43 -80.4743 44 -80.8224 45 -81.7234 46 -79.8272 47 -81.7234 48 -79.8272 49 -42.3046 50 -39.5095 51 -42.3046 52 -39.5092 53 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0.249E+01 0.386E+01 -.514E-05 -.312E-05 -.892E-03 ----------------------------------------------------------------------------------------------- 0.206E+02 0.509E+02 0.106E+03 -.142E-13 -.142E-12 -.211E-11 -.207E+02 -.510E+02 -.105E+03 0.977E-02 -.663E-02 -.257E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15419 -0.09425 15.12746 -0.010588 -0.008787 -0.010688 3.45104 4.85605 15.12746 -0.010588 -0.008787 -0.010688 6.92368 9.10757 21.18908 -0.020521 0.009812 0.006647 3.31844 4.15728 21.18908 -0.020521 0.009812 0.006647 3.16131 8.15209 18.89889 0.035048 -0.003276 0.034819 3.84463 1.61368 12.60396 -0.053051 -0.045483 0.001024 6.76655 3.20179 18.89889 0.035048 -0.003276 0.034819 0.23939 6.56397 12.60396 -0.053051 -0.045483 0.001024 0.80556 2.40055 18.71567 0.014944 -0.006544 0.008561 6.37428 7.55052 12.36820 0.038293 -0.030554 -0.004242 4.41079 7.35085 18.71567 0.014944 -0.006544 0.008561 2.76904 2.60022 12.36820 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0.10649 16.79230 0.035802 0.019237 -0.010963 1.25361 9.68817 13.75197 0.022613 0.028754 0.002779 0.52967 7.80739 15.85075 -0.021008 -0.010226 -0.006880 6.62367 1.93947 14.71581 0.024836 -0.010127 0.038127 4.13491 2.85710 15.85075 -0.021008 -0.010226 -0.006880 3.01843 6.88977 14.71581 0.024836 -0.010127 0.038127 1.18713 0.62100 20.57654 0.001159 -0.028307 0.012332 1.30836 7.92560 21.92873 -0.040184 0.014107 0.000544 4.79237 5.57129 20.57654 0.001159 -0.028307 0.012332 4.91359 2.97530 21.92873 -0.040184 0.014107 0.000544 1.70996 5.41280 20.77951 0.008137 0.011719 0.009720 2.00164 2.74046 22.07922 -0.028030 -0.008412 -0.005338 5.31520 0.46250 20.77951 0.008137 0.011719 0.009720 5.60688 7.69076 22.07922 -0.028030 -0.008412 -0.005338 3.44421 5.06443 23.13705 -0.011759 -0.001561 0.008118 3.23196 3.23738 19.42603 0.006794 0.012060 0.005383 7.04945 0.11413 23.13705 -0.011759 -0.001561 0.008118 6.83719 8.18767 19.42603 0.006794 0.012060 0.005383 0.98686 1.37526 17.12397 -0.013126 0.019684 0.015978 5.71096 8.37070 13.45712 0.012387 -0.019140 -0.017870 4.59210 6.32556 17.12397 -0.013126 0.019684 0.015978 2.10573 3.42041 13.45712 0.012387 -0.019140 -0.017870 1.92434 0.16494 16.83833 -0.012076 0.017688 -0.002033 4.71381 9.57794 14.03027 0.018704 -0.031418 0.001000 5.52957 5.11523 16.83833 -0.012076 0.017688 -0.002033 1.10857 4.62765 14.03027 0.018704 -0.031418 0.001000 1.33741 4.45279 16.43480 -0.038221 -0.015446 -0.007091 5.73294 5.21775 13.82945 -0.018917 -0.002274 0.009364 4.94264 9.40308 16.43480 -0.038221 -0.015446 -0.007091 2.12770 0.26745 13.82945 -0.018917 -0.002274 0.009364 1.59272 5.93966 16.73743 0.001181 0.012901 0.002544 4.98419 3.95130 13.15105 -0.005050 -0.028205 -0.015216 5.19795 0.98936 16.73743 0.001181 0.012901 0.002544 1.37896 8.90160 13.15105 -0.005050 -0.028205 -0.015216 1.47513 7.82620 15.56485 0.021908 -0.006629 -0.016819 6.05972 2.04925 13.83922 -0.008973 0.005664 -0.026886 5.08037 2.87590 15.56485 0.021908 -0.006629 -0.016819 2.45449 6.99954 13.83922 -0.008973 0.005664 -0.026886 0.17382 7.10608 15.18472 0.006201 0.008654 0.009087 0.23725 2.45027 14.55222 0.003806 -0.005921 -0.010141 3.77906 2.15579 15.18472 0.006201 0.008654 0.009087 3.84249 7.40056 14.55222 0.003806 -0.005921 -0.010141 0.99631 1.21809 19.77603 0.004610 0.001587 -0.006653 1.22089 6.97204 21.67509 0.008264 -0.013551 0.010760 4.60154 6.16838 19.77603 0.004610 0.001587 -0.006653 4.82613 2.02175 21.67509 0.008264 -0.013551 0.010760 2.00997 0.10091 20.34576 0.012142 -0.014657 0.004408 2.11359 8.20616 21.39812 0.037407 0.008398 -0.009779 5.61520 5.05120 20.34576 0.012142 -0.014657 0.004408 5.71883 3.25586 21.39812 0.037407 0.008398 -0.009779 0.90926 4.84323 20.54698 -0.006855 -0.011522 -0.006505 1.14170 3.08407 22.37748 0.019453 0.012911 -0.032719 4.51449 -0.10707 20.54698 -0.006855 -0.011522 -0.006505 4.74693 8.03436 22.37748 0.019453 0.012911 -0.032719 1.86458 6.01405 19.97585 -0.000772 -0.007110 0.005420 1.75489 1.92447 21.54742 0.011162 0.028772 0.004567 5.46981 1.06376 19.97585 -0.000772 -0.007110 0.005420 5.36012 6.87477 21.54742 0.011162 0.028772 0.004567 2.69067 5.49856 23.57321 0.005361 0.001484 -0.005354 2.41844 3.10709 18.88375 -0.004788 0.000495 0.013311 6.29590 0.54826 23.57321 0.005361 0.001484 -0.005354 6.02367 8.05738 18.88375 -0.004788 0.000495 0.013311 0.21474 -0.52238 23.77240 -0.006015 0.015801 -0.009027 0.42184 7.86854 18.93022 0.016527 -0.000755 -0.004852 3.81997 4.42791 23.77240 -0.006015 0.015801 -0.009027 4.02707 2.91825 18.93022 0.016527 -0.000755 -0.004852 ----------------------------------------------------------------------------------- total drift: -0.027501 -0.080940 0.022598 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6127001267 eV energy without entropy= -504.6005318422 energy(sigma->0) = -504.60661598 d Force = 0.1228095E-02[ 0.915E-03, 0.154E-02] d Energy = 0.1231640E-02-0.354E-05 d Force = 0.7506429E+01[ 0.751E+01, 0.750E+01] d Ewald = 0.7506429E+01-0.134E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001232 1 .order -0.001228 -0.001541 -0.000915 (g-gl).g = 0.825E-02 g.g = 0.100E-01 gl.gl = 0.676E-02 g(Force) = 0.100E-01 g(Stress)= 0.000E+00 ortho =-0.158E-03 gamma = 1.22008 trial = 0.15713 opt step = 0.38672 (harmonic = 0.38672) maximal distance =0.00558285 next E = -504.613365 (d E = -0.00190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1916819E-02 (-0.1266885E+00) number of electron 320.0000006 magnetization augmentation part 24.2812870 magnetization free energy = -0.499361879238E+03 energy without entropy= -0.499350115461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2486305E-02 (-0.2704652E-02) number of electron 320.0000006 magnetization augmentation part 24.2793430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 0.9814 free energy = -0.499364365543E+03 energy without entropy= -0.499351728816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1147366E-04 (-0.1090124E-03) number of electron 320.0000006 magnetization augmentation part 24.2871833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8180 1.0334 0.6026 free energy = -0.499364354070E+03 energy without entropy= -0.499354373616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1119405E-04 (-0.7519304E-04) number of electron 320.0000006 magnetization augmentation part 24.2752048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.7958 0.9752 0.2423 free energy = -0.499364342876E+03 energy without entropy= -0.499350205737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1521065E-03 (-0.2480282E-04) number of electron 320.0000006 magnetization augmentation part 24.2835450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 1.9953 0.9532 0.6051 0.2329 free energy = -0.499364190769E+03 energy without entropy= -0.499352802505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3333153E-05 (-0.6939635E-04) number of electron 320.0000006 magnetization augmentation part 24.2815561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 2.2020 1.0626 1.0626 0.2297 0.2989 free energy = -0.499364187436E+03 energy without entropy= -0.499352111596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1853118E-04 (-0.2172607E-04) number of electron 320.0000006 magnetization augmentation part 24.2817921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 2.2939 1.1305 1.1305 0.8171 0.2299 0.2896 free energy = -0.499364168905E+03 energy without entropy= -0.499352155655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1493536E-06 (-0.6675046E-06) number of electron 320.0000006 magnetization augmentation part 24.2817921 magnetization free energy = -0.499364169054E+03 energy without entropy= -0.499352196332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5597 2 -41.5597 3 -44.5620 4 -44.5620 5 -99.8655 6 -95.9880 7 -99.8655 8 -95.9880 9 -79.6506 10 -75.6867 11 -79.6506 12 -75.6866 13 -79.8694 14 -75.2743 15 -79.8694 16 -75.2743 17 -79.2021 18 -76.1212 19 -79.2021 20 -76.1213 21 -79.5450 22 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4.15674 21.18925 -0.020568 0.013211 0.006378 3.16208 8.15290 18.90090 0.020835 -0.013260 0.000822 3.84364 1.61219 12.60339 0.042528 -0.113920 0.034252 6.76731 3.20261 18.90090 0.020835 -0.013260 0.000822 0.23841 6.56249 12.60339 0.042528 -0.113920 0.034252 0.80575 2.40148 18.71545 0.029107 -0.014233 0.012609 6.37425 7.54701 12.36695 -0.018346 0.025080 -0.013143 4.41098 7.35178 18.71545 0.029107 -0.014233 0.012609 2.76902 2.59671 12.36695 -0.018346 0.025080 -0.013143 3.24510 8.79266 20.31675 -0.033046 -0.027723 -0.016910 3.87521 0.51154 11.67166 0.000251 0.028618 0.023737 6.85034 3.84237 20.31675 -0.033046 -0.027723 -0.016910 0.26998 5.46183 11.67166 0.000251 0.028618 0.023737 3.04294 9.21147 17.92554 -0.018058 0.009519 0.007065 3.62018 1.02052 14.04883 -0.011549 0.029973 -0.012908 6.64818 4.26118 17.92554 -0.018058 0.009519 0.007065 0.01494 5.97082 14.04883 -0.011549 0.029973 -0.012908 2.00764 7.21668 18.91737 0.006901 0.044091 0.011524 5.17184 2.33540 12.69024 -0.022949 0.019703 -0.003381 5.61287 2.26638 18.91737 0.006901 0.044091 0.011524 1.56661 7.28570 12.69024 -0.022949 0.019703 -0.003381 1.25854 0.75118 16.42527 -0.010429 -0.002678 0.002304 5.39401 8.88676 14.29432 -0.008801 0.010962 -0.017664 4.86378 5.70147 16.42527 -0.010429 -0.002678 0.002304 1.78878 3.93647 14.29432 -0.008801 0.010962 -0.017664 2.01515 5.05984 16.79144 -0.007740 0.006296 -0.033402 4.85874 4.73598 13.75322 0.014132 0.023775 -0.000192 5.62038 0.10955 16.79144 -0.007740 0.006296 -0.033402 1.25351 9.68627 13.75322 0.014132 0.023775 -0.000192 0.52976 7.80652 15.85209 -0.026539 -0.025930 -0.026841 6.62452 1.93963 14.71485 0.036151 0.003031 0.030909 4.13499 2.85623 15.85209 -0.026539 -0.025930 -0.026841 3.01928 6.88993 14.71485 0.036151 0.003031 0.030909 1.18920 0.62133 20.57719 -0.011918 -0.025407 0.002985 1.30770 7.92458 21.93019 -0.008013 0.012129 -0.020255 4.79443 5.57162 20.57719 -0.011918 -0.025407 0.002985 4.91293 2.97428 21.93019 -0.008013 0.012129 -0.020255 1.71163 5.41384 20.77928 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0.26567 13.83006 -0.012055 0.000558 0.011901 1.59075 5.94297 16.73414 0.011838 0.002627 0.006115 4.98381 3.94969 13.15171 -0.004761 -0.029188 -0.013722 5.19598 0.99268 16.73414 0.011838 0.002627 0.006115 1.37857 8.89998 13.15171 -0.004761 -0.029188 -0.013722 1.47458 7.82718 15.56385 0.018527 -0.006130 -0.013770 6.06005 2.04936 13.83817 -0.007483 0.002325 -0.022019 5.07981 2.87689 15.56385 0.018527 -0.006130 -0.013770 2.45482 6.99965 13.83817 -0.007483 0.002325 -0.022019 0.17386 7.10482 15.18513 0.012372 0.020792 0.021042 0.23849 2.45057 14.55087 -0.013337 -0.016871 -0.006324 3.77909 2.15452 15.18513 0.012372 0.020792 0.021042 3.84372 7.40086 14.55087 -0.013337 -0.016871 -0.006324 0.99839 1.21795 19.77611 0.003802 -0.000061 0.001258 1.22138 6.97081 21.67584 0.007124 -0.005318 0.012088 4.60362 6.16825 19.77611 0.003802 -0.000061 0.001258 4.82661 2.02051 21.67584 0.007124 -0.005318 0.012088 2.01175 0.10147 20.34625 0.017594 -0.019750 0.006512 2.11461 8.20506 21.40045 0.009423 0.003860 0.004564 5.61698 5.05176 20.34625 0.017594 -0.019750 0.006512 5.71984 3.25477 21.40045 0.009423 0.003860 0.004564 0.91079 4.84403 20.54739 -0.001247 -0.006966 -0.006673 1.13880 3.08683 22.37257 0.002568 0.020629 -0.027714 4.51603 -0.10627 20.54739 -0.001247 -0.006966 -0.006673 4.74403 8.03713 22.37257 0.002568 0.020629 -0.027714 1.86589 6.01503 19.97582 0.000335 0.000174 -0.006244 1.75535 1.92488 21.54988 0.010506 0.024477 -0.000987 5.47112 1.06473 19.97582 0.000335 0.000174 -0.006244 5.36059 6.87518 21.54988 0.010506 0.024477 -0.000987 2.68854 5.49806 23.57006 0.019994 -0.005485 -0.013707 2.41837 3.10759 18.88310 0.003520 0.002491 0.024069 6.29378 0.54776 23.57006 0.019994 -0.005485 -0.013707 6.02360 8.05788 18.88310 0.003520 0.002491 0.024069 0.21461 -0.52018 23.77337 -0.011639 0.023820 -0.020672 0.42170 7.87007 18.92953 0.019444 -0.003280 -0.003230 3.81985 4.43012 23.77337 -0.011639 0.023820 -0.020672 4.02694 2.91977 18.92953 0.019444 -0.003280 -0.003230 ----------------------------------------------------------------------------------- total drift: -0.019637 -0.047583 0.015888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6134253890 eV energy without entropy= -504.6014526667 energy(sigma->0) = -504.60743903 d Force = 0.6859087E-03[ 0.349E-04, 0.134E-02] d Energy = 0.7252623E-03-0.394E-04 d Force = 0.1098914E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1098914E+02-0.400E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3366778E-03 (-0.1642733E-01) number of electron 320.0000007 magnetization augmentation part 24.2830672 magnetization free energy = -0.499364505583E+03 energy without entropy= -0.499352958552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4021762E-03 (-0.3929748E-03) number of electron 320.0000007 magnetization augmentation part 24.2777329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8189 0.8189 free energy = -0.499364907759E+03 energy without entropy= -0.499351635413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1858219E-03 (-0.3372467E-04) number of electron 320.0000007 magnetization augmentation part 24.2894883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 1.1472 0.2758 free energy = -0.499365093581E+03 energy without entropy= -0.499355923185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2705770E-03 (-0.1717469E-04) number of electron 320.0000007 magnetization augmentation part 24.2812439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.7394 1.0188 0.2472 free energy = -0.499364823004E+03 energy without entropy= -0.499352571979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7575145E-06 (-0.5578694E-05) number of electron 320.0000007 magnetization augmentation part 24.2812439 magnetization free energy = -0.499364822246E+03 energy without entropy= -0.499352797859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5587 2 -41.5587 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-.356E+01 -.358E-03 0.182E-03 -.311E-03 0.381E+02 0.521E+01 -.558E+01 -.446E+02 -.622E+01 0.126E+01 0.658E+01 0.999E+00 0.432E+01 -.155E-03 -.277E-04 -.752E-03 -.345E+02 0.499E+02 -.239E+03 0.379E+02 -.554E+02 0.245E+03 -.343E+01 0.552E+01 -.531E+01 0.256E-03 -.359E-03 -.196E-03 -.324E+02 0.201E+02 -.966E+01 0.387E+02 -.226E+02 0.577E+01 -.628E+01 0.248E+01 0.386E+01 -.159E-03 0.287E-04 -.800E-03 -.345E+02 0.499E+02 -.239E+03 0.379E+02 -.554E+02 0.245E+03 -.343E+01 0.552E+01 -.531E+01 0.256E-03 -.357E-03 -.195E-03 -.324E+02 0.201E+02 -.966E+01 0.387E+02 -.226E+02 0.577E+01 -.628E+01 0.248E+01 0.386E+01 -.159E-03 0.684E-04 -.716E-03 ----------------------------------------------------------------------------------------------- 0.205E+02 0.507E+02 0.106E+03 -.213E-12 -.576E-12 -.563E-12 -.205E+02 -.508E+02 -.106E+03 0.974E-02 -.232E-02 -.300E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15620 -0.09386 15.12803 -0.007221 -0.010439 -0.018056 3.44904 4.85643 15.12803 -0.007221 -0.010439 -0.018056 6.92466 9.10697 21.18937 -0.017024 0.012964 0.005791 3.31942 4.15668 21.18937 -0.017024 0.012964 0.005791 3.16255 8.15306 18.90162 0.014677 -0.004302 -0.017235 3.84371 1.61055 12.60353 0.023766 -0.034682 0.054744 6.76779 3.20277 18.90162 0.014677 -0.004302 -0.017235 0.23847 6.56085 12.60353 0.023766 -0.034682 0.054744 0.80610 2.40167 18.71550 0.028169 -0.016055 0.012979 6.37407 7.54601 12.36638 -0.003015 0.009659 -0.005561 4.41134 7.35197 18.71550 0.028169 -0.016055 0.012979 2.76883 2.59572 12.36638 -0.003015 0.009659 -0.005561 3.24538 8.79201 20.31739 -0.025116 -0.021722 -0.004550 3.87553 0.51071 11.67233 0.001271 -0.014698 -0.006045 6.85062 3.84172 20.31739 -0.025116 -0.021722 -0.004550 0.27030 5.46100 11.67233 0.001271 -0.014698 -0.006045 3.04303 9.21230 17.92669 -0.012991 -0.003451 0.011613 3.62031 1.02026 14.04890 -0.013129 0.023611 -0.008037 6.64827 4.26200 17.92669 -0.012991 -0.003451 0.011613 0.01508 5.97056 14.04890 -0.013129 0.023611 -0.008037 2.00793 7.21727 18.91763 0.001684 0.037032 0.011516 5.17154 2.33512 12.68997 -0.020229 0.013850 0.006018 5.61316 2.26697 18.91763 0.001684 0.037032 0.011516 1.56631 7.28541 12.68997 -0.020229 0.013850 0.006018 1.25802 0.75060 16.42541 -0.013869 0.005418 0.004863 5.39402 8.88674 14.29387 0.005237 -0.004548 -0.019707 4.86325 5.70090 16.42541 -0.013869 0.005418 0.004863 1.78879 3.93644 14.29387 0.005237 -0.004548 -0.019707 2.01446 5.06099 16.79081 -0.016217 0.002703 -0.036976 4.85884 4.73554 13.75367 0.001815 0.002227 -0.010807 5.61970 0.11069 16.79081 -0.016217 0.002703 -0.036976 1.25361 9.68584 13.75367 0.001815 0.002227 -0.010807 0.52952 7.80596 15.85230 -0.006147 -0.017831 -0.026856 6.62517 1.93972 14.71481 0.013294 0.000010 0.012890 4.13476 2.85567 15.85230 -0.006147 -0.017831 -0.026856 3.01994 6.89001 14.71481 0.013294 0.000010 0.012890 1.18981 0.62120 20.57745 -0.006728 -0.023177 -0.005544 1.30739 7.92433 21.93051 0.003342 0.007082 -0.026744 4.79505 5.57149 20.57745 -0.006728 -0.023177 -0.005544 4.91262 2.97404 21.93051 0.003342 0.007082 -0.026744 1.71224 5.41421 20.77941 -0.004503 -0.002884 0.015713 1.99928 2.74257 22.08068 0.002879 -0.003502 -0.009506 5.31748 0.46391 20.77941 -0.004503 -0.002884 0.015713 5.60452 7.69287 22.08068 0.002879 -0.003502 -0.009506 3.44472 5.06590 23.13602 -0.014094 0.000657 0.011166 3.23184 3.23816 19.42597 0.006613 0.009614 -0.007803 7.04996 0.11561 23.13602 -0.014094 0.000657 0.011166 6.83708 8.18845 19.42597 0.006613 0.009614 -0.007803 0.98586 1.37529 17.12370 -0.001614 -0.003029 -0.004378 5.71120 8.36907 13.45442 0.001135 0.005386 0.027802 4.59110 6.32558 17.12370 -0.001614 -0.003029 -0.004378 2.10597 3.41878 13.45442 0.001135 0.005386 0.027802 1.92260 0.16342 16.83831 0.004522 0.005564 0.012863 4.71389 9.57583 14.02867 -0.001645 -0.006514 -0.003613 5.52783 5.11371 16.83831 0.004522 0.005564 0.012863 1.10866 4.62553 14.02867 -0.001645 -0.006514 -0.003613 1.33233 4.45680 16.43578 0.001994 0.010544 0.012516 5.73235 5.21534 13.83039 -0.002463 0.006016 0.012570 4.93756 9.40710 16.43578 0.001994 0.010544 0.012516 2.12711 0.26504 13.83039 -0.002463 0.006016 0.012570 1.59016 5.94417 16.73303 0.012867 0.003169 0.006573 4.98362 3.94883 13.15181 -0.006682 -0.016742 -0.003641 5.19540 0.99388 16.73303 0.012867 0.003169 0.006573 1.37839 8.89912 13.15181 -0.006682 -0.016742 -0.003641 1.47456 7.82747 15.56336 0.002030 -0.006478 -0.008263 6.06009 2.04942 13.83758 -0.001221 0.000555 -0.009995 5.07980 2.87717 15.56336 0.002030 -0.006478 -0.008263 2.45486 6.99971 13.83758 -0.001221 0.000555 -0.009995 0.17399 7.10457 15.18548 0.007841 0.015412 0.015059 0.23879 2.45051 14.55033 -0.002537 -0.011083 -0.007009 3.77923 2.15428 15.18548 0.007841 0.015412 0.015059 3.84403 7.40081 14.55033 -0.002537 -0.011083 -0.007009 0.99916 1.21790 19.77615 0.004486 -0.003877 0.007868 1.22162 6.97032 21.67622 0.006943 0.001548 0.013066 4.60440 6.16820 19.77615 0.004486 -0.003877 0.007868 4.82685 2.02002 21.67622 0.006943 0.001548 0.013066 2.01255 0.10147 20.34649 0.012300 -0.017916 0.008698 2.11506 8.20471 21.40132 -0.001441 0.002250 0.008797 5.61778 5.05177 20.34649 0.012300 -0.017916 0.008698 5.72030 3.25442 21.40132 -0.001441 0.002250 0.008797 0.91133 4.84424 20.54746 0.003636 -0.003108 -0.004276 1.13779 3.08802 22.37056 -0.003563 0.022319 -0.025675 4.51656 -0.10605 20.54746 0.003636 -0.003108 -0.004276 4.74303 8.03831 22.37056 -0.003563 0.022319 -0.025675 1.86636 6.01537 19.97575 0.000215 -0.000179 -0.004090 1.75562 1.92527 21.55075 0.006226 0.011587 -0.009649 5.47159 1.06508 19.97575 0.000215 -0.000179 -0.004090 5.36085 6.87556 21.55075 0.006226 0.011587 -0.009649 2.68798 5.49783 23.56881 0.005951 0.002972 -0.003736 2.41838 3.10779 18.88311 0.001143 0.001765 0.022509 6.29322 0.54753 23.56881 0.005951 0.002972 -0.003736 6.02361 8.05808 18.88311 0.001143 0.001765 0.022509 0.21445 -0.51916 23.77351 -0.005969 0.013119 -0.009259 0.42185 7.87058 18.92925 0.013380 -0.000814 0.001398 3.81969 4.43113 23.77351 -0.005969 0.013119 -0.009259 4.02708 2.92028 18.92925 0.013380 -0.000814 0.001398 ----------------------------------------------------------------------------------- total drift: -0.025267 -0.059998 -0.007544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6142227335 eV energy without entropy= -504.6021983460 energy(sigma->0) = -504.60821054 d Force = 0.7880999E-03[ 0.572E-03, 0.100E-02] d Energy = 0.7973446E-03-0.924E-05 d Force = 0.2783560E+01[ 0.278E+01, 0.278E+01] d Ewald = 0.2783559E+01 0.913E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000797 1 .order -0.000788 -0.001004 -0.000572 (g-gl).g = 0.401E-02 g.g = 0.488E-02 gl.gl = 0.100E-01 g(Force) = 0.488E-02 g(Stress)= 0.000E+00 ortho = 0.152E-03 gamma = 0.40080 trial = 0.20305 opt step = 0.47258 (harmonic = 0.47258) maximal distance =0.00279427 next E = -504.614593 (d E = -0.00117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3297115E-03 (-0.2890114E-01) number of electron 320.0000009 magnetization augmentation part 24.2838156 magnetization free energy = -0.499364493292E+03 energy without entropy= -0.499353121321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7096977E-03 (-0.7059258E-03) number of electron 320.0000009 magnetization augmentation part 24.2768301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 0.8115 free energy = -0.499365202990E+03 energy without entropy= -0.499351593997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3134730E-03 (-0.1390496E-03) number of electron 320.0000009 magnetization augmentation part 24.2916808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 1.1561 0.2859 free energy = -0.499365516463E+03 energy without entropy= -0.499357133347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4574245E-03 (-0.3243722E-04) number of electron 320.0000009 magnetization augmentation part 24.2813236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8606 1.4480 0.8752 0.2587 free energy = -0.499365059038E+03 energy without entropy= -0.499352742557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6124814E-04 (-0.1269906E-03) number of electron 320.0000009 magnetization augmentation part 24.2830176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8600 1.8691 1.0138 0.2817 0.2751 free energy = -0.499365120286E+03 energy without entropy= -0.499353376258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7326474E-04 (-0.5332015E-04) number of electron 320.0000009 magnetization augmentation part 24.2824230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 2.2377 0.9550 0.9550 0.2615 0.2923 free energy = -0.499365047022E+03 energy without entropy= -0.499353055361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1016007E-05 (-0.1301681E-05) number of electron 320.0000009 magnetization augmentation part 24.2824230 magnetization free energy = -0.499365048038E+03 energy without entropy= -0.499353113849E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5575 2 -41.5575 3 -44.5652 4 -44.5652 5 -99.8666 6 -95.9847 7 -99.8666 8 -95.9845 9 -79.6542 10 -75.6673 11 -79.6542 12 -75.6672 13 -79.8772 14 -75.2858 15 -79.8772 16 -75.2863 17 -79.1971 18 -76.1225 19 -79.1971 20 -76.1224 21 -79.5450 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289292 Edisp (eV): -5.24959 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78831.16393 79040.43291-85574.30391 -323.69205 526.53781 131.17544 Hartree 83628.40208 83897.64695-77948.03385 -134.28276 247.34021 103.54236 E(xc) -1470.02207 -1470.20751 -1472.99954 -0.98262 1.47692 0.20284 Local ************************159174.16455 412.09616 -707.09640 -237.02476 n-local -843.87321 -837.27124 -853.31565 -2.33959 2.06051 0.75423 augment 206.39644 210.57870 218.91282 2.92375 -4.40843 0.26697 Kinetic 6058.07265 6104.07623 6245.53927 46.03536 -65.42330 1.19700 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71324 -6.71183 -5.87990 0.02238 0.13211 -0.06717 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4.15659 21.18954 -0.013219 0.013100 0.004444 3.16318 8.15327 18.90258 0.005298 0.006675 -0.045546 3.84380 1.60837 12.60370 -0.001054 0.068583 0.080914 6.76842 3.20298 18.90258 0.005298 0.006675 -0.045546 0.23856 6.55867 12.60370 -0.001054 0.068583 0.080914 0.80657 2.40192 18.71556 0.029275 -0.016735 0.014071 6.37382 7.54469 12.36562 0.014943 -0.012456 0.004497 4.41180 7.35222 18.71556 0.029275 -0.016735 0.014071 2.76858 2.59439 12.36562 0.014943 -0.012456 0.004497 3.24575 8.79115 20.31823 -0.015971 -0.010834 0.013440 3.87596 0.50961 11.67322 0.006499 -0.065703 -0.043636 6.85099 3.84086 20.31823 -0.015971 -0.010834 0.013440 0.27072 5.45990 11.67322 0.006499 -0.065703 -0.043636 3.04315 9.21339 17.92820 -0.008231 -0.009202 0.022608 3.62049 1.01991 14.04901 -0.014491 0.014358 -0.001205 6.64838 4.26309 17.92820 -0.008231 -0.009202 0.022608 0.01526 5.97021 14.04901 -0.014491 0.014358 -0.001205 2.00831 7.21805 18.91798 -0.004977 0.026509 0.011081 5.17115 2.33473 12.68962 -0.015215 0.005913 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5.61885 5.05177 20.34681 0.004966 -0.015705 0.010914 5.72090 3.25395 21.40247 -0.016145 -0.000337 0.013907 0.91204 4.84453 20.54757 0.010054 0.002044 -0.001854 1.13646 3.08959 22.36789 -0.011674 0.024259 -0.024344 4.51727 -0.10577 20.54757 0.010054 0.002044 -0.001854 4.74169 8.03988 22.36789 -0.011674 0.024259 -0.024344 1.86698 6.01584 19.97565 0.000096 -0.000551 -0.002086 1.75597 1.92578 21.55189 0.000001 -0.006033 -0.021888 5.47221 1.06554 19.97565 0.000096 -0.000551 -0.002086 5.36121 6.87608 21.55189 0.000001 -0.006033 -0.021888 2.68724 5.49752 23.56714 -0.012160 0.013470 0.008112 2.41839 3.10806 18.88311 -0.002315 0.000529 0.019761 6.29248 0.54723 23.56714 -0.012160 0.013470 0.008112 6.02363 8.05835 18.88311 -0.002315 0.000529 0.019761 0.21424 -0.51781 23.77369 0.001085 -0.000734 0.005023 0.42203 7.87125 18.92889 0.005072 0.002408 0.006908 3.81947 4.43248 23.77369 0.001085 -0.000734 0.005023 4.02727 2.92096 18.92889 0.005072 0.002408 0.006908 ----------------------------------------------------------------------------------- total drift: -0.003636 -0.052770 0.018909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6146405778 eV energy without entropy= -504.6027063889 energy(sigma->0) = -504.60867348 d Force = 0.3980460E-03[ 0.362E-04, 0.760E-03] d Energy = 0.4178443E-03-0.198E-04 d Force = 0.3698325E+01[ 0.370E+01, 0.370E+01] d Ewald = 0.3698325E+01-0.312E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9503456E-05 (-0.2674610E-01) number of electron 320.0000009 magnetization augmentation part 24.2816746 magnetization free energy = -0.499365037518E+03 energy without entropy= -0.499352457277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6681649E-03 (-0.6357369E-03) number of electron 320.0000009 magnetization augmentation part 24.2889452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 0.7728 free energy = -0.499365705683E+03 energy without entropy= -0.499355769842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2900403E-03 (-0.6564659E-04) number of electron 320.0000009 magnetization augmentation part 24.2717689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6521 1.0658 0.2384 free energy = -0.499365995723E+03 energy without entropy= -0.499350452378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4802816E-03 (-0.2396474E-04) number of electron 320.0000009 magnetization augmentation part 24.2846409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.8762 0.9221 0.2190 free energy = -0.499365515442E+03 energy without entropy= -0.499354064985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9185820E-05 (-0.1013672E-04) number of electron 320.0000009 magnetization augmentation part 24.2828069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 2.0210 0.9612 0.9612 0.2170 free energy = -0.499365506256E+03 energy without entropy= -0.499353311227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1645432E-05 (-0.1286089E-05) number of electron 320.0000009 magnetization augmentation part 24.2828069 magnetization free energy = -0.499365504611E+03 energy without entropy= -0.499353545967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5621 2 -41.5621 3 -44.5651 4 -44.5651 5 -99.8688 6 -95.9868 7 -99.8688 8 -95.9867 9 -79.6570 10 -75.6655 11 -79.6570 12 -75.6658 13 -79.8752 14 -75.2802 15 -79.8752 16 -75.2799 17 -79.2040 18 -76.1341 19 -79.2040 20 -76.1341 21 -79.5463 22 -75.9232 23 -79.5463 24 -75.9230 25 -78.3781 26 -77.0375 27 -78.3781 28 -77.0375 29 -78.5941 30 -76.5654 31 -78.5941 32 -76.5654 33 -77.5341 34 -77.3332 35 -77.5341 36 -77.3332 37 -80.5970 38 -80.6033 39 -80.5970 40 -80.6033 41 -80.4873 42 -80.8304 43 -80.4873 44 -80.8304 45 -81.7268 46 -79.8291 47 -81.7268 48 -79.8291 49 -42.2992 50 -39.4934 51 -42.2992 52 -39.4934 53 -42.1218 54 -40.2302 55 -42.1218 56 -40.2302 57 -42.3679 58 -39.8162 59 -42.3679 60 -39.8162 61 -42.2534 62 -39.7256 63 -42.2534 64 -39.7256 65 -41.2539 66 -39.5986 67 -41.2540 68 -39.5985 69 -40.1748 70 -41.0817 71 -40.1748 72 -41.0817 73 -43.4001 74 -44.1209 75 -43.4001 76 -44.1209 77 -43.8719 78 -43.8046 79 -43.8719 80 -43.8046 81 -43.5443 82 -44.9279 83 -43.5443 84 -44.9279 85 -43.3869 86 -43.8532 87 -43.3869 88 -43.8532 89 -45.6053 90 -43.2075 91 -45.6053 92 -43.2075 93 -45.4787 94 -43.1026 95 -45.4787 96 -43.1026 E-fermi : -1.8110 XC(G=0): -4.3172 alpha+bet : -3.1374 Fermi energy: -1.8109937801 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3165 2.00000 2 -28.2992 2.00000 3 -26.4146 2.00000 4 -26.4073 2.00000 5 -25.6364 2.00000 6 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78830.20053 79039.04891-85573.42718 -324.04671 524.51312 131.65753 Hartree 83625.49693 83894.96351-77945.15084 -134.83845 246.83413 103.79717 E(xc) -1470.02963 -1470.21539 -1473.01444 -0.98287 1.47187 0.20466 Local ************************159170.14086 413.10150 -704.80168 -237.67569 n-local -843.89858 -837.33047 -853.34438 -2.31891 1.96313 0.77150 augment 206.38716 210.58024 218.94197 2.92478 -4.40286 0.25957 Kinetic 6057.90335 6104.10392 6245.89541 46.03114 -65.15451 1.09978 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71422 -6.71188 -5.88143 0.02266 0.13160 -0.06661 ------------------------------------------------------------------------------------- Total 2.62259 -2.86771 -3.10137 -0.10686 0.55480 0.04791 in kB 2.26383 -2.47541 -2.67711 -0.09224 0.47891 0.04136 external 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0.386E+01 0.815E-04 -.448E-05 -.336E-03 -.345E+02 0.499E+02 -.240E+03 0.380E+02 -.554E+02 0.245E+03 -.344E+01 0.552E+01 -.533E+01 0.103E-04 -.463E-04 -.592E-03 -.323E+02 0.201E+02 -.959E+01 0.386E+02 -.225E+02 0.571E+01 -.628E+01 0.247E+01 0.386E+01 0.814E-04 0.747E-05 -.310E-03 ----------------------------------------------------------------------------------------------- 0.200E+02 0.508E+02 0.106E+03 0.142E-13 0.789E-12 0.163E-11 -.200E+02 -.509E+02 -.106E+03 -.283E-02 0.592E-03 0.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15770 -0.09395 15.12785 -0.001112 -0.008332 -0.022557 3.44754 4.85634 15.12785 -0.001112 -0.008332 -0.022557 6.92476 9.10698 21.18973 -0.006475 0.010709 0.003643 3.31952 4.15669 21.18973 -0.006475 0.010709 0.003643 3.16378 8.15353 18.90283 0.008369 -0.009848 -0.012774 3.84386 1.60737 12.60486 -0.016246 0.037688 -0.004787 6.76902 3.20324 18.90283 0.008369 -0.009848 -0.012774 0.23863 6.55767 12.60486 -0.016246 0.037688 -0.004787 0.80733 2.40193 18.71579 0.014736 -0.007625 0.009836 6.37379 7.54341 12.36503 0.015441 -0.017671 0.014592 4.41256 7.35222 18.71579 0.014736 -0.007625 0.009836 2.76856 2.59312 12.36503 0.015441 -0.017671 0.014592 3.24587 8.79029 20.31911 -0.003233 -0.001167 0.011041 3.87640 0.50786 11.67344 0.007021 -0.016924 0.000083 6.85110 3.83999 20.31911 -0.003233 -0.001167 0.011041 0.27116 5.45816 11.67344 0.007021 -0.016924 0.000083 3.04314 9.21420 17.92977 -0.005316 0.006277 0.002189 3.62046 1.01979 14.04908 -0.015220 0.002404 0.020645 6.64838 4.26390 17.92977 -0.005316 0.006277 0.002189 0.01523 5.97009 14.04908 -0.015220 0.002404 0.020645 2.00857 7.21904 18.91842 -0.009161 0.011127 0.005453 5.17063 2.33448 12.68948 -0.002220 0.006359 0.022776 5.61381 2.26875 18.91842 -0.009161 0.011127 0.005453 1.56539 7.28478 12.68948 -0.002220 0.006359 0.022776 1.25644 0.74936 16.42589 -0.010572 -0.005337 0.007437 5.39432 8.88634 14.29252 0.016117 -0.020438 -0.011254 4.86168 5.69966 16.42589 -0.010572 -0.005337 0.007437 1.78908 3.93605 14.29252 0.016117 -0.020438 -0.011254 2.01252 5.06370 16.78878 -0.004130 0.005931 -0.031065 4.85893 4.73413 13.75449 -0.010240 -0.026888 -0.017182 5.61775 0.11341 16.78878 -0.004130 0.005931 -0.031065 1.25370 9.68443 13.75449 -0.010240 -0.026888 -0.017182 0.52923 7.80448 15.85250 0.026998 0.008652 -0.008665 6.62659 1.93989 14.71462 -0.023413 -0.001740 -0.022550 4.13447 2.85419 15.85250 0.026998 0.008652 -0.008665 3.02136 6.89018 14.71462 -0.023413 -0.001740 -0.022550 1.19130 0.62061 20.57790 -0.000163 -0.019044 -0.015192 1.30686 7.92381 21.93085 0.008342 0.000224 -0.024911 4.79653 5.57091 20.57790 -0.000163 -0.019044 -0.015192 4.91210 2.97351 21.93085 0.008342 0.000224 -0.024911 1.71359 5.41501 20.77985 -0.012657 -0.000719 -0.001319 1.99784 2.74383 22.08135 0.009922 0.018618 0.005098 5.31883 0.46472 20.77985 -0.012657 -0.000719 -0.001319 5.60307 7.69413 22.08135 0.009922 0.018618 0.005098 3.44461 5.06682 23.13572 -0.002181 0.004985 -0.024502 3.23197 3.23896 19.42569 0.021862 0.011464 -0.007431 7.04984 0.11652 23.13572 -0.002181 0.004985 -0.024502 6.83720 8.18925 19.42569 0.021862 0.011464 -0.007431 0.98516 1.37521 17.12339 -0.001395 -0.003446 -0.002378 5.71138 8.36818 13.45352 0.004696 -0.000415 0.017857 4.59040 6.32550 17.12339 -0.001395 -0.003446 -0.002378 2.10615 3.41789 13.45352 0.004696 -0.000415 0.017857 1.92161 0.16261 16.83867 0.000118 0.009636 0.012332 4.71390 9.57426 14.02753 -0.010543 0.002378 -0.008838 5.52684 5.11291 16.83867 0.000118 0.009636 0.012332 1.10867 4.62397 14.02753 -0.010543 0.002378 -0.008838 1.32911 4.45969 16.43677 -0.005895 0.002673 0.008009 5.73188 5.21396 13.83137 0.004441 0.007298 0.009017 4.93435 9.40998 16.43677 -0.005895 0.002673 0.008009 2.12664 0.26367 13.83137 0.004441 0.007298 0.009017 1.58891 5.94716 16.73039 0.012093 0.005929 0.005943 4.98306 3.94672 13.15217 -0.007136 0.001848 0.009210 5.19414 0.99687 16.73039 0.012093 0.005929 0.005943 1.37782 8.89701 13.15217 -0.007136 0.001848 0.009210 1.47428 7.82808 15.56213 -0.015580 -0.007958 -0.003153 6.06029 2.04955 13.83620 0.012836 -0.003528 0.014954 5.07952 2.87779 15.56213 -0.015580 -0.007958 -0.003153 2.45505 6.99984 13.83620 0.012836 -0.003528 0.014954 0.17434 7.10407 15.18642 -0.004985 -0.002744 -0.003601 0.23970 2.45033 14.54890 0.013972 -0.003557 -0.007867 3.77957 2.15377 15.18642 -0.004985 -0.002744 -0.003601 3.84493 7.40062 14.54890 0.013972 -0.003557 -0.007867 1.00113 1.21767 19.77644 0.005449 -0.011498 0.017588 1.22229 6.96924 21.67734 0.006300 0.011522 0.011874 4.60636 6.16797 19.77644 0.005449 -0.011498 0.017588 4.82752 2.01895 21.67734 0.006300 0.011522 0.011874 2.01458 0.10129 20.34721 0.001675 -0.016558 0.011790 2.11597 8.20385 21.40363 -0.008967 0.002429 0.004775 5.61981 5.05159 20.34721 0.001675 -0.016558 0.011790 5.72120 3.25355 21.40363 -0.008967 0.002429 0.004775 0.91276 4.84479 20.54763 0.007478 0.000499 -0.000510 1.13519 3.09122 22.36533 -0.006990 0.021417 -0.026478 4.51799 -0.10550 20.54763 0.007478 0.000499 -0.000510 4.74042 8.04151 22.36533 -0.006990 0.021417 -0.026478 1.86751 6.01622 19.97555 -0.000879 -0.004517 0.006387 1.75627 1.92614 21.55259 -0.001358 -0.010243 -0.023944 5.47274 1.06592 19.97555 -0.000879 -0.004517 0.006387 5.36151 6.87644 21.55259 -0.001358 -0.010243 -0.023944 2.68646 5.49743 23.56584 -0.017756 0.016728 0.012785 2.41837 3.10829 18.88336 -0.003001 -0.001737 0.017467 6.29170 0.54713 23.56584 -0.017756 0.016728 0.012785 6.02361 8.05858 18.88336 -0.003001 -0.001737 0.017467 0.21407 -0.51668 23.77391 0.004240 -0.007024 0.011218 0.42226 7.87185 18.92866 0.004716 0.002164 0.006961 3.81931 4.43361 23.77391 0.004240 -0.007024 0.011218 4.02749 2.92156 18.92866 0.004716 0.002164 0.006961 ----------------------------------------------------------------------------------- total drift: -0.018808 -0.021617 0.023246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6155266925 eV energy without entropy= -504.6035680490 energy(sigma->0) = -504.60954737 d Force = 0.8805760E-03[ 0.609E-03, 0.115E-02] d Energy = 0.8861147E-03-0.554E-05 d Force = 0.1470677E+01[ 0.147E+01, 0.147E+01] d Ewald = 0.1470677E+01 0.131E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000886 1 .order -0.000881 -0.001152 -0.000609 (g-gl).g = 0.434E-02 g.g = 0.436E-02 gl.gl = 0.488E-02 g(Force) = 0.436E-02 g(Stress)= 0.000E+00 ortho = 0.134E-03 gamma = 0.88863 trial = 0.25695 opt step = 0.54532 (harmonic = 0.54532) maximal distance =0.00346217 next E = -504.615863 (d E = -0.00122) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7195798E-03 (-0.3365191E-01) number of electron 320.0000009 magnetization augmentation part 24.2822873 magnetization free energy = -0.499364786676E+03 energy without entropy= -0.499352049172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8474353E-03 (-0.8037126E-03) number of electron 320.0000009 magnetization augmentation part 24.2906322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 0.7700 free energy = -0.499365634112E+03 energy without entropy= -0.499355943739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3737190E-03 (-0.9120568E-04) number of electron 320.0000009 magnetization augmentation part 24.2709851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 1.0714 0.2355 free energy = -0.499366007831E+03 energy without entropy= -0.499349968214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6257250E-03 (-0.3283549E-04) number of electron 320.0000009 magnetization augmentation part 24.2857296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 1.8750 0.9188 0.2170 free energy = -0.499365382106E+03 energy without entropy= -0.499353956094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1107942E-04 (-0.1431157E-04) number of electron 320.0000009 magnetization augmentation part 24.2835064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9850 2.0036 0.8608 0.8608 0.2148 free energy = -0.499365371026E+03 energy without entropy= -0.499353051155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2772184E-05 (-0.1736156E-04) number of electron 320.0000009 magnetization augmentation part 24.2842976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 2.0712 0.9892 0.9892 0.2145 0.3126 free energy = -0.499365373798E+03 energy without entropy= -0.499353310560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7866580E-05 (-0.9368735E-05) number of electron 320.0000009 magnetization augmentation part 24.2842976 magnetization free energy = -0.499365365932E+03 energy without entropy= -0.499353354334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5689 2 -41.5689 3 -44.5651 4 -44.5651 5 -99.8722 6 -95.9897 7 -99.8722 8 -95.9894 9 -79.6610 10 -75.6636 11 -79.6610 12 -75.6641 13 -79.8736 14 -75.2732 15 -79.8736 16 -75.2723 17 -79.2125 18 -76.1484 19 -79.2125 20 -76.1483 21 -79.5483 22 -75.9292 23 -79.5483 24 -75.9287 25 -78.3851 26 -77.0456 27 -78.3851 28 -77.0457 29 -78.6008 30 -76.5710 31 -78.6008 32 -76.5710 33 -77.5449 34 -77.3373 35 -77.5449 36 -77.3373 37 -80.5958 38 -80.6027 39 -80.5958 40 -80.6027 41 -80.4912 42 -80.8308 43 -80.4912 44 -80.8308 45 -81.7253 46 -79.8304 47 -81.7253 48 -79.8304 49 -42.3095 50 -39.5035 51 -42.3095 52 -39.5036 53 -42.1260 54 -40.2399 55 -42.1260 56 -40.2398 57 -42.3825 58 -39.8234 59 -42.3825 60 -39.8234 61 -42.2600 62 -39.7294 63 -42.2600 64 -39.7293 65 -41.2649 66 -39.5978 67 -41.2649 68 -39.5978 69 -40.1948 70 -41.0867 71 -40.1948 72 -41.0867 73 -43.4010 74 -44.1209 75 -43.4010 76 -44.1209 77 -43.8700 78 -43.8082 79 -43.8700 80 -43.8082 81 -43.5489 82 -44.9253 83 -43.5489 84 -44.9253 85 -43.3864 86 -43.8563 87 -43.3864 88 -43.8563 89 -45.6058 90 -43.2101 91 -45.6058 92 -43.2101 93 -45.4798 94 -43.1049 95 -45.4798 96 -43.1049 E-fermi : -1.8086 XC(G=0): -4.3131 alpha+bet : -3.1374 Fermi energy: -1.8085556443 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3213 2.00000 2 -28.3040 2.00000 3 -26.4151 2.00000 4 -26.4077 2.00000 5 -25.6367 2.00000 6 -25.5948 2.00000 7 -25.3891 2.00000 8 -25.3642 2.00000 9 -25.2411 2.00000 10 -25.0733 2.00000 11 -24.9350 2.00000 12 -24.9345 2.00000 13 -24.4970 2.00000 14 -24.4926 2.00000 15 -24.4001 2.00000 16 -24.3793 2.00000 17 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0.567E+01 -.628E+01 0.247E+01 0.386E+01 0.128E-03 0.154E-05 -.130E-03 ----------------------------------------------------------------------------------------------- 0.195E+02 0.513E+02 0.107E+03 0.526E-12 0.529E-12 -.234E-11 -.195E+02 -.514E+02 -.107E+03 -.326E-02 0.118E-02 0.186E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15851 -0.09408 15.12760 0.000833 -0.005276 -0.022258 3.44672 4.85622 15.12760 0.000833 -0.005276 -0.022258 6.92471 9.10709 21.18995 -0.000220 0.008130 0.002896 3.31947 4.15679 21.18995 -0.000220 0.008130 0.002896 3.16445 8.15383 18.90310 0.009963 -0.028185 0.025358 3.84393 1.60626 12.60615 -0.032561 0.004853 -0.103446 6.76969 3.20353 18.90310 0.009963 -0.028185 0.025358 0.23870 6.55655 12.60615 -0.032561 0.004853 -0.103446 0.80818 2.40194 18.71604 0.001956 0.002956 0.003561 6.37376 7.54198 12.36437 0.019570 -0.024260 0.024426 4.41341 7.35223 18.71604 0.001956 0.002956 0.003561 2.76853 2.59169 12.36437 0.019570 -0.024260 0.024426 3.24600 8.78932 20.32009 0.011880 0.005132 0.009472 3.87689 0.50591 11.67368 0.008768 0.029144 0.053314 6.85123 3.83903 20.32009 0.011880 0.005132 0.009472 0.27166 5.45620 11.67368 0.008768 0.029144 0.053314 3.04314 9.21511 17.93152 0.003081 0.021441 -0.022208 3.62043 1.01966 14.04915 -0.017465 -0.010929 0.047490 6.64837 4.26482 17.93152 0.003081 0.021441 -0.022208 0.01520 5.96996 14.04915 -0.017465 -0.010929 0.047490 2.00886 7.22016 18.91890 -0.013524 -0.004652 -0.002698 5.17004 2.33420 12.68932 0.014319 0.006041 0.038413 5.61410 2.26986 18.91890 -0.013524 -0.004652 -0.002698 1.56480 7.28450 12.68932 0.014319 0.006041 0.038413 1.25546 0.74883 16.42622 0.005361 -0.025460 -0.000794 5.39464 8.88594 14.29167 0.007813 -0.010065 -0.000080 4.86069 5.69912 16.42622 0.005361 -0.025460 -0.000794 1.78940 3.93564 14.29167 0.007813 -0.010065 -0.000080 2.01135 5.06504 16.78743 0.015270 0.018190 -0.024210 4.85888 4.73321 13.75475 -0.008043 -0.025531 -0.011739 5.61659 0.11475 16.78743 0.015270 0.018190 -0.024210 1.25365 9.68350 13.75475 -0.008043 -0.025531 -0.011739 0.52924 7.80367 15.85241 0.032023 0.024410 0.008676 6.62721 1.93995 14.71446 -0.035509 0.002520 -0.037139 4.13448 2.85337 15.85241 0.032023 0.024410 0.008676 3.02198 6.89024 14.71446 -0.035509 0.002520 -0.037139 1.19204 0.62016 20.57802 0.001498 -0.014861 -0.017727 1.30674 7.92358 21.93076 -0.004203 -0.004858 -0.013139 4.79728 5.57045 20.57802 0.001498 -0.014861 -0.017727 4.91197 2.97328 21.93076 -0.004203 -0.004858 -0.013139 1.71419 5.41538 20.78016 -0.012657 0.005192 -0.012212 1.99722 2.74457 22.08170 0.008077 0.024574 0.005989 5.31943 0.46508 20.78016 -0.012657 0.005192 -0.012212 5.60245 7.69486 22.08170 0.008077 0.024574 0.005989 3.44452 5.06730 23.13547 0.000966 0.006661 -0.037519 3.23218 3.23942 19.42546 0.023340 0.013922 -0.001754 7.04975 0.11701 23.13547 0.000966 0.006661 -0.037519 6.83742 8.18972 19.42546 0.023340 0.013922 -0.001754 0.98482 1.37508 17.12313 -0.005889 0.006661 0.009814 5.71149 8.36777 13.45329 0.007725 -0.007045 0.002661 4.59005 6.32538 17.12313 -0.005889 0.006661 0.009814 2.10626 3.41748 13.45329 0.007725 -0.007045 0.002661 1.92116 0.16221 16.83899 -0.009852 0.018558 0.007713 4.71380 9.57350 14.02689 -0.007017 -0.001259 -0.009687 5.52639 5.11251 16.83899 -0.009852 0.018558 0.007713 1.10856 4.62321 14.02689 -0.007017 -0.001259 -0.009687 1.32753 4.46129 16.43740 -0.024306 -0.011602 -0.000550 5.73171 5.21335 13.83197 -0.002600 0.001567 0.004602 4.93277 9.41159 16.43740 -0.024306 -0.011602 -0.000550 2.12648 0.26306 13.83197 -0.002600 0.001567 0.004602 1.58836 5.94873 16.72908 0.009816 0.008614 0.005607 4.98269 3.94562 13.15243 -0.004929 0.004939 0.008971 5.19360 0.99844 16.72908 0.009816 0.008614 0.005607 1.37746 8.89592 13.15243 -0.004929 0.004939 0.008971 1.47399 7.82834 15.56149 -0.011510 -0.008023 -0.004740 6.06044 2.04960 13.83553 0.018379 -0.004502 0.025283 5.07923 2.87805 15.56149 -0.011510 -0.008023 -0.004740 2.45520 6.99989 13.83553 0.018379 -0.004502 0.025283 0.17453 7.10387 15.18695 -0.012880 -0.014304 -0.014917 0.24025 2.45021 14.54810 0.015739 -0.003242 -0.006964 3.77976 2.15357 15.18695 -0.012880 -0.014304 -0.014917 3.84549 7.40050 14.54810 0.015739 -0.003242 -0.006964 1.00218 1.21748 19.77672 0.005177 -0.013609 0.019976 1.22268 6.96876 21.67801 0.005900 0.013749 0.010174 4.60742 6.16778 19.77672 0.005177 -0.013609 0.019976 4.82792 2.01847 21.67801 0.005900 0.013749 0.010174 2.01566 0.10108 20.34766 -0.002410 -0.016822 0.012919 2.11631 8.20340 21.40492 -0.001330 0.005860 -0.005279 5.62090 5.05137 20.34766 -0.002410 -0.016822 0.012919 5.72155 3.25311 21.40492 -0.001330 0.005860 -0.005279 0.91357 4.84509 20.54771 0.004253 -0.000572 0.001231 1.13376 3.09305 22.36245 -0.001867 0.018522 -0.028927 4.51881 -0.10520 20.54771 0.004253 -0.000572 0.001231 4.73899 8.04334 22.36245 -0.001867 0.018522 -0.028927 1.86810 6.01665 19.97543 -0.002352 -0.008533 0.016255 1.75661 1.92655 21.55338 -0.003168 -0.014345 -0.026084 5.47333 1.06635 19.97543 -0.002352 -0.008533 0.016255 5.36184 6.87684 21.55338 -0.003168 -0.014345 -0.026084 2.68559 5.49732 23.56437 -0.024512 0.021008 0.018214 2.41835 3.10855 18.88365 -0.004046 -0.003641 0.015279 6.29082 0.54703 23.56437 -0.024512 0.021008 0.018214 6.02359 8.05885 18.88365 -0.004046 -0.003641 0.015279 0.21389 -0.51541 23.77416 0.007360 -0.013531 0.018444 0.42251 7.87253 18.92841 0.003786 0.002463 0.007334 3.81912 4.43488 23.77416 0.007360 -0.013531 0.018444 4.02774 2.92223 18.92841 0.003786 0.002463 0.007334 ----------------------------------------------------------------------------------- total drift: 0.009024 -0.041995 0.008873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6158711002 eV energy without entropy= -504.6038595027 energy(sigma->0) = -504.60986530 d Force = 0.3486485E-03[ 0.137E-04, 0.684E-03] d Energy = 0.3444076E-03 0.424E-05 d Force = 0.1656239E+01[ 0.166E+01, 0.165E+01] d Ewald = 0.1656240E+01-0.577E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2523217E-03 (-0.3143083E-01) number of electron 320.0000009 magnetization augmentation part 24.2853397 magnetization free energy = -0.499365121477E+03 energy without entropy= -0.499353337896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6308245E-03 (-0.6836211E-03) number of electron 320.0000009 magnetization augmentation part 24.2819264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 0.8699 free energy = -0.499365752301E+03 energy without entropy= -0.499352806403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1177164E-03 (-0.2709401E-04) number of electron 320.0000009 magnetization augmentation part 24.2911554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6558 1.0038 0.3078 free energy = -0.499365870018E+03 energy without entropy= -0.499356170871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1847031E-03 (-0.1373193E-04) number of electron 320.0000009 magnetization augmentation part 24.2835358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 1.8897 0.9108 0.2454 free energy = -0.499365685315E+03 energy without entropy= -0.499353193191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5672882E-05 (-0.7459234E-05) number of electron 320.0000009 magnetization augmentation part 24.2835358 magnetization free energy = -0.499365679642E+03 energy without entropy= -0.499353642346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5697 2 -41.5697 3 -44.5650 4 -44.5650 5 -99.8733 6 -95.9891 7 -99.8733 8 -95.9894 9 -79.6647 10 -75.6667 11 -79.6647 12 -75.6659 13 -79.8723 14 -75.2731 15 -79.8723 16 -75.2741 17 -79.2116 18 -76.1462 19 -79.2116 20 -76.1462 21 -79.5496 22 -75.9248 23 -79.5496 24 -75.9256 25 -78.3862 26 -77.0494 27 -78.3862 28 -77.0493 29 -78.6024 30 -76.5707 31 -78.6024 32 -76.5707 33 -77.5456 34 -77.3372 35 -77.5456 36 -77.3373 37 -80.5973 38 -80.6033 39 -80.5973 40 -80.6033 41 -80.4943 42 -80.8317 43 -80.4943 44 -80.8317 45 -81.7254 46 -79.8298 47 -81.7254 48 -79.8298 49 -42.3105 50 -39.5120 51 -42.3105 52 -39.5119 53 -42.1285 54 -40.2401 55 -42.1285 56 -40.2401 57 -42.3852 58 -39.8207 59 -42.3852 60 -39.8207 61 -42.2614 62 -39.7316 63 -42.2614 64 -39.7317 65 -41.2717 66 -39.5988 67 -41.2717 68 -39.5989 69 -40.1966 70 -41.0829 71 -40.1966 72 -41.0829 73 -43.4066 74 -44.1250 75 -43.4066 76 -44.1250 77 -43.8703 78 -43.8122 79 -43.8703 80 -43.8122 81 -43.5546 82 -44.9238 83 -43.5546 84 -44.9238 85 -43.3887 86 -43.8539 87 -43.3887 88 -43.8539 89 -45.6007 90 -43.2090 91 -45.6007 92 -43.2090 93 -45.4752 94 -43.1067 95 -45.4752 96 -43.1067 E-fermi : -1.8093 XC(G=0): -4.3081 alpha+bet : -3.1374 Fermi energy: -1.8093411404 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3210 2.00000 2 -28.3037 2.00000 3 -26.4118 2.00000 4 -26.4044 2.00000 5 -25.6366 2.00000 6 -25.5941 2.00000 7 -25.3921 2.00000 8 -25.3664 2.00000 9 -25.2435 2.00000 10 -25.0754 2.00000 11 -24.9381 2.00000 12 -24.9370 2.00000 13 -24.4965 2.00000 14 -24.4923 2.00000 15 -24.4012 2.00000 16 -24.3804 2.00000 17 -24.1619 2.00000 18 -24.1583 2.00000 19 -24.1409 2.00000 20 -24.1253 2.00000 21 -23.9619 2.00000 22 -23.8461 2.00000 23 -23.3579 2.00000 24 -23.3435 2.00000 25 -23.1339 2.00000 26 -23.1211 2.00000 27 -22.2022 2.00000 28 -22.2008 2.00000 29 -21.8160 2.00000 30 -21.8123 2.00000 31 -21.5796 2.00000 32 -21.4940 2.00000 33 -21.2401 2.00000 34 -21.1474 2.00000 35 -20.3173 2.00000 36 -20.2675 2.00000 37 -20.2500 2.00000 38 -20.2169 2.00000 39 -20.0921 2.00000 40 -20.0180 2.00000 41 -14.6426 2.00000 42 -14.2985 2.00000 43 -14.2788 2.00000 44 -14.2116 2.00000 45 -13.6623 2.00000 46 -13.5074 2.00000 47 -13.2735 2.00000 48 -13.2006 2.00000 49 -13.1708 2.00000 50 -12.8485 2.00000 51 -12.8177 2.00000 52 -12.6831 2.00000 53 -12.6008 2.00000 54 -12.5243 2.00000 55 -11.8906 2.00000 56 -11.7353 2.00000 57 -11.5554 2.00000 58 -11.4651 2.00000 59 -11.4102 2.00000 60 -11.3292 2.00000 61 -11.2697 2.00000 62 -11.1211 2.00000 63 -11.0455 2.00000 64 -11.0031 2.00000 65 -10.8148 2.00000 66 -10.7928 2.00000 67 -10.6048 2.00000 68 -10.6042 2.00000 69 -10.4546 2.00000 70 -10.3710 2.00000 71 -10.2269 2.00000 72 -10.0887 2.00000 73 -10.0076 2.00000 74 -9.9786 2.00000 75 -9.9379 2.00000 76 -9.9175 2.00000 77 -9.8965 2.00000 78 -9.7666 2.00000 79 -9.6638 2.00000 80 -9.6155 2.00000 81 -9.5988 2.00000 82 -9.5223 2.00000 83 -9.4586 2.00000 84 -9.4065 2.00000 85 -9.1636 2.00000 86 -8.7107 2.00000 87 -8.6827 2.00000 88 -8.5286 2.00000 89 -8.5015 2.00000 90 -8.3915 2.00000 91 -8.3381 2.00000 92 -8.2962 2.00000 93 -8.2662 2.00000 94 -8.2089 2.00000 95 -8.1424 2.00000 96 -8.1222 2.00000 97 -7.9999 2.00000 98 -7.9989 2.00000 99 -7.9113 2.00000 100 -7.8221 2.00000 101 -7.8002 2.00000 102 -7.7740 2.00000 103 -7.7464 2.00000 104 -7.7285 2.00000 105 -7.6648 2.00000 106 -7.6576 2.00000 107 -7.6560 2.00000 108 -7.5734 2.00000 109 -7.5626 2.00000 110 -7.5211 2.00000 111 -7.5053 2.00000 112 -7.4513 2.00000 113 -7.4383 2.00000 114 -7.2415 2.00000 115 -7.0914 2.00000 116 -6.9462 2.00000 117 -6.7696 2.00000 118 -6.7590 2.00000 119 -6.7117 2.00000 120 -6.6848 2.00000 121 -6.6521 2.00000 122 -6.6248 2.00000 123 -6.5113 2.00000 124 -6.4335 2.00000 125 -6.2735 2.00000 126 -6.1139 2.00000 127 -6.0230 2.00000 128 -5.9958 2.00000 129 -5.9362 2.00000 130 -5.9329 2.00000 131 -5.8834 2.00000 132 -5.8082 2.00000 133 -5.4090 2.00000 134 -5.3363 2.00000 135 -5.2756 2.00000 136 -5.2320 2.00000 137 -5.0295 2.00000 138 -4.9709 2.00000 139 -4.8629 2.00000 140 -4.7245 2.00000 141 -4.5331 2.00000 142 -4.4527 2.00000 143 -4.3905 2.00000 144 -4.2899 2.00000 145 -4.2287 2.00000 146 -4.1455 2.00000 147 -3.9129 2.00000 148 -3.8882 2.00000 149 -3.7568 2.00000 150 -3.7548 2.00000 151 -3.6569 2.00000 152 -3.6477 2.00000 153 -3.4799 2.00000 154 -3.3993 2.00000 155 -2.4480 2.00000 156 -2.3777 2.00000 157 -2.1916 2.00000 158 -2.0974 2.00000 159 -1.8917 1.98020 160 -1.8610 1.85565 161 -1.7906 0.59530 162 -0.5910 0.00000 163 -0.0397 0.00000 164 -0.0227 0.00000 165 0.6402 0.00000 166 1.0126 0.00000 167 1.4611 0.00000 168 1.5903 0.00000 169 1.7579 0.00000 170 1.8535 0.00000 171 2.0386 0.00000 172 2.1539 0.00000 173 2.4438 0.00000 174 2.4737 0.00000 175 2.6675 0.00000 176 2.6962 0.00000 177 2.8084 0.00000 178 2.8990 0.00000 179 2.9593 0.00000 180 3.0670 0.00000 181 3.0695 0.00000 182 3.1920 0.00000 183 3.1958 0.00000 184 3.2899 0.00000 185 3.3540 0.00000 186 3.4780 0.00000 187 3.5315 0.00000 188 3.6192 0.00000 189 3.6624 0.00000 190 3.7898 0.00000 191 3.8318 0.00000 192 4.0084 0.00000 193 4.0105 0.00000 194 4.1594 0.00000 195 4.1612 0.00000 196 4.2382 0.00000 197 4.3129 0.00000 198 4.3544 0.00000 199 4.4952 0.00000 200 4.5727 0.00000 201 4.5951 0.00000 202 4.7146 0.00000 203 4.9315 0.00000 204 4.9500 0.00000 205 5.0127 0.00000 206 5.0813 0.00000 207 5.1220 0.00000 208 5.2359 0.00000 209 5.3100 0.00000 210 5.3510 0.00000 211 5.3835 0.00000 212 5.4182 0.00000 213 5.4658 0.00000 214 5.5946 0.00000 215 5.6284 0.00000 216 5.6546 0.00000 217 5.7079 0.00000 218 5.7178 0.00000 219 5.7834 0.00000 220 5.8627 0.00000 221 5.9017 0.00000 222 5.9289 0.00000 223 5.9683 0.00000 224 6.0208 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3144 2.00000 2 -28.3058 2.00000 3 -26.4098 2.00000 4 -26.4061 2.00000 5 -25.6263 2.00000 6 -25.6049 2.00000 7 -25.3893 2.00000 8 -25.3762 2.00000 9 -25.2022 2.00000 10 -25.1144 2.00000 11 -24.9535 2.00000 12 -24.9518 2.00000 13 -24.5494 2.00000 14 -24.5404 2.00000 15 -24.3953 2.00000 16 -24.3849 2.00000 17 -24.2127 2.00000 18 -24.2045 2.00000 19 -24.0399 2.00000 20 -24.0129 2.00000 21 -23.9213 2.00000 22 -23.8474 2.00000 23 -23.3575 2.00000 24 -23.3502 2.00000 25 -23.1294 2.00000 26 -23.1227 2.00000 27 -22.1994 2.00000 28 -22.1985 2.00000 29 -21.8399 2.00000 30 -21.8398 2.00000 31 -21.5375 2.00000 32 -21.4935 2.00000 33 -21.2120 2.00000 34 -21.1687 2.00000 35 -20.3004 2.00000 36 -20.2698 2.00000 37 -20.2548 2.00000 38 -20.2442 2.00000 39 -20.0668 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0.380E+02 -.552E+02 0.245E+03 -.344E+01 0.551E+01 -.534E+01 0.623E-04 -.106E-03 -.478E-03 -.323E+02 0.201E+02 -.951E+01 0.386E+02 -.225E+02 0.561E+01 -.628E+01 0.247E+01 0.386E+01 -.133E-03 0.211E-04 0.293E-03 ----------------------------------------------------------------------------------------------- 0.190E+02 0.515E+02 0.107E+03 0.142E-13 0.142E-12 0.125E-12 -.190E+02 -.515E+02 -.107E+03 0.246E-03 0.479E-02 0.239E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.15924 -0.09425 15.12711 0.004331 -0.002580 -0.020146 3.44600 4.85605 15.12711 0.004331 -0.002580 -0.020146 6.92466 9.10728 21.19018 0.005924 0.004644 0.000369 3.31943 4.15698 21.19018 0.005924 0.004644 0.000369 3.16518 8.15377 18.90365 -0.001358 -0.005538 0.022857 3.84362 1.60530 12.60613 -0.000565 0.003717 -0.082258 6.77041 3.20347 18.90365 -0.001358 -0.005538 0.022857 0.23838 6.55559 12.60613 -0.000565 0.003717 -0.082258 0.80897 2.40198 18.71631 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0.000266 4.73767 8.04522 22.35951 0.001763 0.016392 -0.030497 1.86861 6.01694 19.97551 -0.003418 -0.006993 0.015942 1.75688 1.92674 21.55379 0.000880 -0.001365 -0.016977 5.47384 1.06664 19.97551 -0.003418 -0.006993 0.015942 5.36211 6.87704 21.55379 0.000880 -0.001365 -0.016977 2.68451 5.49747 23.56325 -0.008947 0.012951 0.009267 2.41829 3.10875 18.88408 0.002623 -0.004527 0.016329 6.28975 0.54718 23.56325 -0.008947 0.012951 0.009267 6.02352 8.05904 18.88408 0.002623 -0.004527 0.016329 0.21380 -0.51442 23.77460 0.000492 -0.001992 0.004850 0.42278 7.87317 18.92826 0.008864 0.000309 0.002515 3.81904 4.43588 23.77460 0.000492 -0.001992 0.004850 4.02802 2.92288 18.92826 0.008864 0.000309 0.002515 ----------------------------------------------------------------------------------- total drift: 0.001427 -0.039090 0.015058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6168095068 eV energy without entropy= -504.6047722117 energy(sigma->0) = -504.61079086 d Force = 0.8999563E-03[ 0.710E-03, 0.109E-02] d Energy = 0.9384066E-03-0.385E-04 d Force =-0.2505344E+00[-0.247E+00,-0.254E+00] d Ewald =-0.2505329E+00-0.149E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000938 1 .order -0.000900 -0.001090 -0.000710 (g-gl).g = 0.476E-02 g.g = 0.450E-02 gl.gl = 0.436E-02 g(Force) = 0.450E-02 g(Stress)= 0.000E+00 ortho = 0.474E-04 gamma = 1.09126 trial = 0.23951 opt step = 0.68799 (harmonic = 0.68799) maximal distance =0.00538138 next E = -504.617436 (d E = -0.00156) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2332555E-02 (-0.1101973E+00) number of electron 320.0000007 magnetization augmentation part 24.2866697 magnetization free energy = -0.499363352760E+03 energy without entropy= -0.499351718206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2176973E-02 (-0.2411737E-02) number of electron 320.0000007 magnetization augmentation part 24.2813594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8818 0.8818 free energy = -0.499365529732E+03 energy without entropy= -0.499352076773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3140909E-03 (-0.2169219E-03) number of electron 320.0000007 magnetization augmentation part 24.2956826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6797 1.0102 0.3492 free energy = -0.499365843823E+03 energy without entropy= -0.499357535923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5234887E-03 (-0.5795613E-04) number of electron 320.0000007 magnetization augmentation part 24.2830273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 1.6005 0.8731 0.2652 free energy = -0.499365320335E+03 energy without entropy= -0.499352298927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9276758E-04 (-0.1835265E-03) number of electron 320.0000007 magnetization augmentation part 24.2870968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 2.0152 0.9050 0.3249 0.2639 free energy = -0.499365413102E+03 energy without entropy= -0.499353794673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1338534E-03 (-0.1121581E-03) number of electron 320.0000007 magnetization augmentation part 24.2861375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 2.2547 0.9723 0.9723 0.2997 0.2647 free energy = -0.499365279249E+03 energy without entropy= -0.499353279706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1242195E-05 (-0.3340125E-05) number of electron 320.0000007 magnetization augmentation part 24.2861375 magnetization free energy = -0.499365280491E+03 energy without entropy= -0.499353190144E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5680 2 -41.5680 3 -44.5645 4 -44.5645 5 -99.8738 6 -95.9871 7 -99.8738 8 -95.9875 9 -79.6722 10 -75.6702 11 -79.6722 12 -75.6705 13 -79.8699 14 -75.2783 15 -79.8699 16 -75.2775 17 -79.2080 18 -76.1411 19 -79.2080 20 -76.1414 21 -79.5484 22 -75.9174 23 -79.5484 24 -75.9171 25 -78.3858 26 -77.0528 27 -78.3858 28 -77.0528 29 -78.5993 30 -76.5673 31 -78.5994 32 -76.5672 33 -77.5440 34 -77.3324 35 -77.5440 36 -77.3326 37 -80.5985 38 -80.6042 39 -80.5985 40 -80.6042 41 -80.5008 42 -80.8325 43 -80.5008 44 -80.8325 45 -81.7264 46 -79.8275 47 -81.7264 48 -79.8275 49 -42.3096 50 -39.5261 51 -42.3096 52 -39.5260 53 -42.1307 54 -40.2382 55 -42.1307 56 -40.2381 57 -42.3866 58 -39.8126 59 -42.3866 60 -39.8126 61 -42.2606 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0.7717691E-03-0.381E-04 d Force =-0.4511250E+00[-0.439E+00,-0.463E+00] d Ewald =-0.4511187E+00-0.629E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3925916E-03 (-0.4278478E-01) number of electron 320.0000005 magnetization augmentation part 24.2878221 magnetization free energy = -0.499364886657E+03 energy without entropy= -0.499353749769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1027093E-02 (-0.9147062E-03) number of electron 320.0000005 magnetization augmentation part 24.2779482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 0.6791 free energy = -0.499365913750E+03 energy without entropy= -0.499351542280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2307967E-03 (-0.7235409E-04) number of electron 320.0000005 magnetization augmentation part 24.2956324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 1.0633 0.2492 free energy = -0.499366144547E+03 energy without entropy= -0.499357995671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5026679E-03 (-0.2419431E-04) number of electron 320.0000005 magnetization augmentation part 24.2864761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0467 1.8875 1.0002 0.2525 free energy = -0.499365641879E+03 energy without entropy= -0.499353967614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9363612E-06 (-0.1289448E-04) number of electron 320.0000005 magnetization augmentation part 24.2849602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 2.0663 0.2547 0.9429 0.8681 free energy = -0.499365640943E+03 energy without entropy= -0.499353365805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2831552E-05 (-0.5495357E-05) number of electron 320.0000005 magnetization augmentation part 24.2849602 magnetization free energy = -0.499365638111E+03 energy without entropy= -0.499353707912E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 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18.88560 0.009929 -0.007863 0.011557 0.21340 -0.51117 23.77566 -0.011807 0.017656 -0.019171 0.42383 7.87506 18.92774 0.006887 0.000400 0.000075 3.81863 4.43913 23.77566 -0.011807 0.017656 -0.019171 4.02906 2.92476 18.92774 0.006887 0.000400 0.000075 ----------------------------------------------------------------------------------- total drift: -0.018121 -0.012102 0.035797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6187452442 eV energy without entropy= -504.6068150445 energy(sigma->0) = -504.61278014 d Force = 0.1171192E-02[ 0.908E-03, 0.143E-02] d Energy = 0.1163968E-02 0.722E-05 d Force =-0.4332650E-01[-0.380E-01,-0.487E-01] d Ewald =-0.4332573E-01-0.774E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001164 1 .order -0.001171 -0.001435 -0.000908 (g-gl).g = 0.488E-02 g.g = 0.534E-02 gl.gl = 0.450E-02 g(Force) = 0.534E-02 g(Stress)= 0.000E+00 ortho = 0.306E-03 gamma = 1.08600 trial = 0.25297 opt step = 0.68870 (harmonic = 0.68870) maximal distance =0.00624513 next E = -504.619534 (d E = -0.00195) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2857806E-02 (-0.1268476E+00) number of electron 320.0000000 magnetization augmentation part 24.2887613 magnetization free energy = -0.499362783136E+03 energy without entropy= -0.499352398997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2965498E-02 (-0.2700404E-02) number of electron 320.0000000 magnetization augmentation part 24.2725411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 0.6948 free energy = -0.499365748634E+03 energy without entropy= -0.499350138419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6659028E-03 (-0.2211486E-03) number of electron 320.0000000 magnetization augmentation part 24.3006837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 1.0695 0.2656 free energy = -0.499366414537E+03 energy without entropy= -0.499360818766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1390811E-02 (-0.6943786E-04) number of electron 320.0000000 magnetization augmentation part 24.2877974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 1.7752 0.9934 0.2783 free energy = -0.499365023726E+03 energy without entropy= -0.499354225383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4170297E-04 (-0.8970865E-04) number of electron 320.0000000 magnetization augmentation part 24.2824257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 1.9772 1.0000 0.2934 0.4030 free energy = -0.499365065429E+03 energy without entropy= -0.499352284872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5705585E-04 (-0.1106138E-03) number of electron 320.0000000 magnetization augmentation part 24.2838944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 2.0987 0.9367 0.8083 0.2805 0.2805 free energy = -0.499365008373E+03 energy without entropy= -0.499352656116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2836336E-04 (-0.1283388E-04) number of electron 320.0000000 magnetization augmentation part 24.2859494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 2.2681 1.2300 1.2300 0.8987 0.2804 0.2804 free energy = -0.499364980010E+03 energy without entropy= -0.499353394170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2490018E-05 (-0.8502247E-06) number of electron 320.0000000 magnetization augmentation part 24.2859494 magnetization free energy = -0.499364982500E+03 energy without entropy= -0.499352987455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5480 2 -41.5480 3 -44.5631 4 -44.5631 5 -99.8722 6 -95.9792 7 -99.8722 8 -95.9794 9 -79.6647 10 -75.6556 11 -79.6647 12 -75.6560 13 -79.8773 14 -75.2928 15 -79.8773 16 -75.2920 17 -79.2092 18 -76.1057 19 -79.2092 20 -76.1058 21 -79.5415 22 -75.9186 23 -79.5415 24 -75.9182 25 -78.3720 26 -77.0355 27 -78.3720 28 -77.0354 29 -78.5787 30 -76.5514 31 -78.5787 32 -76.5514 33 -77.5174 34 -77.3213 35 -77.5173 36 -77.3214 37 -80.5991 38 -80.6061 39 -80.5991 40 -80.6061 41 -80.5096 42 -80.8391 43 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-0.005307 -0.002290 4.73142 8.05497 22.34367 -0.004739 0.011614 -0.034016 1.87098 6.01827 19.97640 -0.002477 0.019201 -0.015460 1.75848 1.92849 21.55582 0.004243 0.019497 0.000214 5.47622 1.06798 19.97640 -0.002477 0.019201 -0.015460 5.36372 6.87879 21.55582 0.004243 0.019497 0.000214 2.67981 5.49814 23.55740 0.012011 0.003285 -0.000335 2.41847 3.10952 18.88684 0.000719 -0.010749 0.000474 6.28504 0.54784 23.55740 0.012011 0.003285 -0.000335 6.02371 8.05981 18.88684 0.000719 -0.010749 0.000474 0.21297 -0.50879 23.77609 -0.010474 0.013289 -0.015315 0.42475 7.87624 18.92731 -0.013375 0.008135 0.011757 3.81821 4.44151 23.77609 -0.010474 0.013289 -0.015315 4.02999 2.92595 18.92731 -0.013375 0.008135 0.011757 ----------------------------------------------------------------------------------- total drift: -0.023299 -0.017814 0.029830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6194790547 eV energy without entropy= -504.6074840105 energy(sigma->0) = -504.61348153 d Force = 0.7276529E-03[-0.108E-03, 0.156E-02] d Energy = 0.7338104E-03-0.616E-05 d Force =-0.4955150E-01[-0.337E-01,-0.654E-01] d Ewald =-0.4954973E-01-0.177E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3609021E-03 (-0.2816880E-01) number of electron 319.9999997 magnetization augmentation part 24.2844183 magnetization free energy = -0.499364619108E+03 energy without entropy= -0.499352755832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5555800E-03 (-0.5821742E-03) number of electron 319.9999997 magnetization augmentation part 24.2873354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 0.9100 free energy = -0.499365174688E+03 energy without entropy= -0.499354296049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8517308E-04 (-0.2059441E-04) number of electron 319.9999997 magnetization augmentation part 24.2792440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 1.0651 0.3322 free energy = -0.499365259861E+03 energy without entropy= -0.499351652833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1182551E-03 (-0.1077872E-04) number of electron 319.9999997 magnetization augmentation part 24.2871484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 2.0046 0.9468 0.2305 free energy = -0.499365141605E+03 energy without entropy= -0.499354260292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1909027E-04 (-0.6679572E-05) number of electron 319.9999997 magnetization augmentation part 24.2850922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 2.2565 0.8937 0.8937 0.2298 free energy = -0.499365122515E+03 energy without entropy= -0.499353470194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1673568E-05 (-0.1344774E-05) number of electron 319.9999997 magnetization augmentation part 24.2850922 magnetization free energy = -0.499365124189E+03 energy without entropy= -0.499353512636E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5456 2 -41.5456 3 -44.5617 4 -44.5617 5 -99.8728 6 -95.9813 7 -99.8728 8 -95.9810 9 -79.6647 10 -75.6581 11 -79.6647 12 -75.6586 13 -79.8780 14 -75.2883 15 -79.8780 16 -75.2876 17 -79.2099 18 -76.1062 19 -79.2099 20 -76.1062 21 -79.5435 22 -75.9249 23 -79.5435 24 -75.9245 25 -78.3711 26 -77.0342 27 -78.3711 28 -77.0342 29 -78.5761 30 -76.5518 31 -78.5761 32 -76.5518 33 -77.5145 34 -77.3217 35 -77.5145 36 -77.3217 37 -80.5991 38 -80.6056 39 -80.5991 40 -80.6056 41 -80.5104 42 -80.8394 43 -80.5104 44 -80.8394 45 -81.7344 46 -79.8174 47 -81.7344 48 -79.8174 49 -42.2933 50 -39.5087 51 -42.2933 52 -39.5088 53 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0.109E-03 0.108E-03 0.101E-02 ----------------------------------------------------------------------------------------------- 0.179E+02 0.513E+02 0.107E+03 -.142E-12 -.696E-12 0.309E-11 -.179E+02 -.513E+02 -.107E+03 -.648E-02 -.124E-02 0.190E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16305 -0.09530 15.12349 0.004570 -0.000213 0.006000 3.44219 4.85499 15.12349 0.004570 -0.000213 0.006000 6.92525 9.10827 21.19119 0.026205 -0.007079 -0.014988 3.32001 4.15797 21.19119 0.026205 -0.007079 -0.014988 3.16833 8.15486 18.90762 -0.014974 -0.025459 0.007488 3.84416 1.60022 12.60529 -0.041652 0.031604 0.128719 6.77357 3.20457 18.90762 -0.014974 -0.025459 0.007488 0.23892 6.55052 12.60529 -0.041652 0.031604 0.128719 0.81262 2.40297 18.71764 -0.047400 0.026944 0.002531 6.37307 7.53229 12.36217 -0.019906 0.006997 -0.017469 4.41786 7.35327 18.71764 -0.047400 0.026944 0.002531 2.76784 2.58200 12.36217 -0.019906 0.006997 -0.017469 3.25009 8.78427 20.32753 0.051076 0.022767 0.026570 3.88098 0.49605 11.68067 0.014677 -0.034737 -0.043196 6.85533 3.83397 20.32753 0.051076 0.022767 0.026570 0.27574 5.44634 11.68067 0.014677 -0.034737 -0.043196 3.04470 9.22163 17.94137 0.028696 0.007196 0.002288 3.61801 1.01713 14.05434 0.001515 0.005663 -0.039630 6.64993 4.27134 17.94137 0.028696 0.007196 0.002288 0.01277 5.96742 14.05434 0.001515 0.005663 -0.039630 2.00958 7.22480 18.92129 0.029101 -0.026198 -0.003419 5.16726 2.33219 12.69210 0.022650 0.000563 -0.018688 5.61482 2.27450 18.92129 0.029101 -0.026198 -0.003419 1.56202 7.28248 12.69210 0.022650 0.000563 -0.018688 1.24940 0.74323 16.42835 -0.008898 0.010793 0.011251 5.39629 8.88299 14.28695 -0.006315 -0.009641 0.000236 4.85463 5.69353 16.42835 -0.008898 0.010793 0.011251 1.79105 3.93269 14.28695 -0.006315 -0.009641 0.000236 2.00634 5.07485 16.77637 -0.035197 -0.005034 -0.016099 4.85800 4.72690 13.75654 -0.022710 -0.026345 -0.017809 5.61157 0.12456 16.77637 -0.035197 -0.005034 -0.016099 1.25276 9.67720 13.75654 -0.022710 -0.026345 -0.017809 0.53069 7.80202 15.85408 0.017350 -0.016746 -0.030387 6.62942 1.94149 14.70954 -0.005969 -0.022737 0.020867 4.13592 2.85172 15.85408 0.017350 -0.016746 -0.030387 3.02418 6.89179 14.70954 -0.005969 -0.022737 0.020867 1.19684 0.61540 20.57823 0.007883 -0.005327 0.031478 1.30441 7.92254 21.93050 0.027709 0.007257 0.012078 4.80208 5.56569 20.57823 0.007883 -0.005327 0.031478 4.90964 2.97224 21.93050 0.027709 0.007257 0.012078 1.71704 5.41823 20.78062 -0.004895 -0.021308 0.021597 1.99294 2.75041 22.08346 -0.004148 -0.004828 -0.014057 5.32228 0.46794 20.78062 -0.004895 -0.021308 0.021597 5.59818 7.70071 22.08346 -0.004148 -0.004828 -0.014057 3.44300 5.07066 23.13228 -0.012018 0.000898 0.012171 3.23467 3.24450 19.42465 0.023384 0.005919 0.014602 7.04824 0.12037 23.13228 -0.012018 0.000898 0.012171 6.83991 8.19479 19.42465 0.023384 0.005919 0.014602 0.98207 1.37469 17.12229 -0.003379 -0.006737 -0.008753 5.71325 8.36382 13.45100 0.002974 -0.012353 -0.016058 4.58730 6.32499 17.12229 -0.003379 -0.006737 -0.008753 2.10801 3.41352 13.45100 0.002974 -0.012353 -0.016058 1.91763 0.16143 16.84219 0.004234 -0.004370 0.009724 4.71294 9.56806 14.02193 -0.003133 -0.000729 -0.000476 5.52287 5.11172 16.84219 0.004234 -0.004370 0.009724 1.10770 4.61777 14.02193 -0.003133 -0.000729 -0.000476 1.31455 4.47025 16.44127 0.016936 0.035109 0.011550 5.72955 5.20880 13.83591 0.015867 -0.001855 -0.005100 4.91978 9.42054 16.44127 0.016936 0.035109 0.011550 2.12431 0.25851 13.83591 0.015867 -0.001855 -0.005100 1.58565 5.96033 16.72130 0.007871 -0.007752 -0.006345 4.98041 3.93819 13.15414 0.006789 0.025323 0.022287 5.19088 1.01004 16.72130 0.007871 -0.007752 -0.006345 1.37518 8.88849 13.15414 0.006789 0.025323 0.022287 1.47330 7.82915 15.55607 -0.016766 0.001599 0.002641 6.06292 2.04943 13.83362 -0.004717 0.001066 -0.010900 5.07853 2.87885 15.55607 -0.016766 0.001599 0.002641 2.45768 6.99973 13.83362 -0.004717 0.001066 -0.010900 0.17401 7.10041 15.18792 0.001577 0.008758 0.006145 0.24403 2.44805 14.54255 0.028765 0.010817 -0.013192 3.77925 2.15011 15.18792 0.001577 0.008758 0.006145 3.84927 7.39834 14.54255 0.028765 0.010817 -0.013192 1.00935 1.21480 19.77985 0.001903 -0.010230 -0.012756 1.22566 6.96638 21.68278 -0.005035 0.007271 -0.009186 4.61459 6.16510 19.77985 0.001903 -0.010230 -0.012756 4.83089 2.01608 21.68278 -0.005035 0.007271 -0.009186 2.02213 0.09735 20.35180 -0.009634 -0.017425 0.003015 2.11904 8.20161 21.41115 -0.031935 0.001190 -0.010603 5.62736 5.04764 20.35180 -0.009634 -0.017425 0.003015 5.72427 3.25131 21.41115 -0.031935 0.001190 -0.010603 0.91830 4.84648 20.54818 -0.015026 -0.005021 -0.002334 1.12505 3.10655 22.34048 -0.006441 0.010068 -0.035240 4.52353 -0.10382 20.54818 -0.015026 -0.005021 -0.002334 4.73029 8.05685 22.34048 -0.006441 0.010068 -0.035240 1.87138 6.01861 19.97653 -0.003292 0.018620 -0.014932 1.75883 1.92900 21.55619 0.001172 0.012687 -0.002759 5.47661 1.06832 19.97653 -0.003292 0.018620 -0.014932 5.36406 6.87930 21.55619 0.001172 0.012687 -0.002759 2.67910 5.49827 23.55631 0.005334 0.007002 0.004758 2.41857 3.10957 18.88740 0.001808 -0.010858 0.000223 6.28433 0.54797 23.55631 0.005334 0.007002 0.004758 6.02380 8.05987 18.88740 0.001808 -0.010858 0.000223 0.21271 -0.50762 23.77620 -0.007734 0.006977 -0.008767 0.42510 7.87683 18.92718 -0.018873 0.009890 0.014922 3.81795 4.44267 23.77620 -0.007734 0.006977 -0.008767 4.03034 2.92654 18.92718 -0.018873 0.009890 0.014922 ----------------------------------------------------------------------------------- total drift: -0.010278 0.001938 0.031282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6203243490 eV energy without entropy= -504.6087127959 energy(sigma->0) = -504.61451857 d Force = 0.8344415E-03[ 0.725E-03, 0.944E-03] d Energy = 0.8452944E-03-0.109E-04 d Force = 0.1016709E+01[ 0.102E+01, 0.101E+01] d Ewald = 0.1016709E+01 0.516E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000845 1 .order -0.000834 -0.000944 -0.000725 (g-gl).g = 0.873E-02 g.g = 0.814E-02 gl.gl = 0.534E-02 g(Force) = 0.814E-02 g(Stress)= 0.000E+00 ortho =-0.248E-03 gamma = 1.63490 trial = 0.12202 opt step = 0.48809 (harmonic = 0.52475) maximal distance =0.00750949 next E = -504.621509 (d E = -0.00203) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5561569E-02 (-0.2532685E+00) number of electron 319.9999988 magnetization augmentation part 24.2810752 magnetization free energy = -0.499359560946E+03 energy without entropy= -0.499347350955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4971982E-02 (-0.5236145E-02) number of electron 319.9999988 magnetization augmentation part 24.2904286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 0.8989 free energy = -0.499364532928E+03 energy without entropy= -0.499355450931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7411847E-03 (-0.1965672E-03) number of electron 319.9999988 magnetization augmentation part 24.2653410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 1.0539 0.3224 free energy = -0.499365274113E+03 energy without entropy= -0.499348347221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1026626E-02 (-0.1129012E-03) number of electron 319.9999988 magnetization augmentation part 24.2897711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 2.0170 0.9430 0.2224 free energy = -0.499364247487E+03 energy without entropy= -0.499355259321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2068663E-03 (-0.6184491E-04) number of electron 319.9999988 magnetization augmentation part 24.2840014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 2.2514 0.8827 0.8827 0.2229 free energy = -0.499364040621E+03 energy without entropy= -0.499352812341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8725161E-05 (-0.3047847E-04) number of electron 319.9999988 magnetization augmentation part 24.2840071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 2.3212 0.8876 0.8876 0.2224 0.4464 free energy = -0.499364049346E+03 energy without entropy= -0.499352724643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8147465E-05 (-0.1849873E-04) number of electron 319.9999988 magnetization augmentation part 24.2837279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 2.4170 1.0002 1.0002 0.8629 0.2226 0.3130 free energy = -0.499364041199E+03 energy without entropy= -0.499352614343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2375615E-05 (-0.2413571E-05) number of electron 319.9999988 magnetization augmentation part 24.2837279 magnetization free energy = -0.499364038823E+03 energy without entropy= -0.499352596228E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5419 2 -41.5419 3 -44.5599 4 -44.5599 5 -99.8779 6 -95.9841 7 -99.8779 8 -95.9844 9 -79.6673 10 -75.6624 11 -79.6673 12 -75.6622 13 -79.8835 14 -75.2726 15 -79.8835 16 -75.2727 17 -79.2150 18 -76.1107 19 -79.2150 20 -76.1107 21 -79.5518 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289284 Edisp (eV): -5.25731 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78843.92289 79044.79720-85597.86545 -333.24004 518.51644 143.19849 Hartree 83626.82981 83896.73745-77952.42961 -141.14987 244.29161 109.97923 E(xc) -1469.98302 -1470.17532 -1473.09301 -0.99171 1.45220 0.23469 Local ************************159197.90869 428.41969 -697.70125 -254.04618 n-local -843.63052 -837.28113 -853.66029 -2.34812 1.92712 0.74770 augment 206.19495 210.52847 219.18182 2.94497 -4.31720 0.18980 Kinetic 6054.59722 6103.02739 6249.99261 46.38908 -63.94524 0.02081 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72513 -6.70386 -5.88591 0.02980 0.12496 -0.06076 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-.347E+02 0.493E+02 -.240E+03 0.381E+02 -.547E+02 0.246E+03 -.345E+01 0.546E+01 -.540E+01 -.164E-03 0.101E-03 -.791E-03 -.321E+02 0.201E+02 -.928E+01 0.383E+02 -.225E+02 0.542E+01 -.625E+01 0.247E+01 0.385E+01 0.231E-03 0.169E-03 0.174E-02 -.347E+02 0.493E+02 -.240E+03 0.381E+02 -.547E+02 0.246E+03 -.345E+01 0.546E+01 -.540E+01 -.164E-03 0.998E-04 -.791E-03 -.321E+02 0.201E+02 -.928E+01 0.383E+02 -.225E+02 0.542E+01 -.625E+01 0.247E+01 0.385E+01 0.231E-03 0.157E-03 0.172E-02 ----------------------------------------------------------------------------------------------- 0.180E+02 0.513E+02 0.107E+03 0.917E-12 -.497E-13 0.854E-11 -.181E+02 -.513E+02 -.107E+03 -.709E-02 -.173E-02 0.382E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16460 -0.09580 15.12166 -0.002178 0.001232 0.022283 3.44064 4.85449 15.12166 -0.002178 0.001232 0.022283 6.92604 9.10861 21.19138 0.029884 -0.008910 -0.010644 3.32081 4.15832 21.19138 0.029884 -0.008910 -0.010644 3.16927 8.15530 18.90971 0.001455 -0.019713 0.009898 3.84455 1.59916 12.60702 -0.087772 -0.115485 0.023129 6.77450 3.20500 18.90971 0.001455 -0.019713 0.009898 0.23931 6.54945 12.60702 -0.087772 -0.115485 0.023129 0.81338 2.40401 18.71822 -0.039872 0.012871 0.003132 6.37186 7.52899 12.36101 -0.006456 0.008601 -0.010806 4.41861 7.35431 18.71822 -0.039872 0.012871 0.003132 2.76663 2.57870 12.36101 -0.006456 0.008601 -0.010806 3.25312 8.78275 20.33100 0.034772 0.017348 0.019445 3.88285 0.49113 11.68277 0.012654 0.082700 0.051017 6.85836 3.83245 20.33100 0.034772 0.017348 0.019445 0.27761 5.44143 11.68277 0.012654 0.082700 0.051017 3.04612 9.22399 17.94548 0.014884 0.009198 0.000489 3.61683 1.01591 14.05606 0.005761 0.028623 -0.038491 6.65136 4.27369 17.94548 0.014884 0.009198 0.000489 0.01160 5.96620 14.05606 0.005761 0.028623 -0.038491 2.01023 7.22568 18.92201 0.033821 -0.019387 0.000543 5.16633 2.33108 12.69316 0.043841 0.023899 -0.019839 5.61546 2.27538 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5.04563 20.35354 -0.010647 -0.015609 0.003567 5.72520 3.25079 21.41300 -0.054508 -0.002604 0.001507 0.91976 4.84682 20.54832 -0.014646 -0.003599 -0.001501 1.12168 3.11219 22.33091 -0.010260 0.005377 -0.037623 4.52499 -0.10347 20.54832 -0.014646 -0.003599 -0.001501 4.72691 8.06248 22.33091 -0.010260 0.005377 -0.037623 1.87257 6.01964 19.97690 -0.004856 0.016993 -0.013638 1.75987 1.93054 21.55729 -0.007275 -0.008798 -0.011587 5.47780 1.06934 19.97690 -0.004856 0.016993 -0.013638 5.36510 6.88083 21.55729 -0.007275 -0.008798 -0.011587 2.67697 5.49866 23.55304 -0.019982 0.020694 0.023446 2.41885 3.10974 18.88911 0.005886 -0.011163 -0.000323 6.28220 0.54837 23.55304 -0.019982 0.020694 0.023446 6.02408 8.06003 18.88911 0.005886 -0.011163 -0.000323 0.21194 -0.50412 23.77653 0.003087 -0.015088 0.015293 0.42614 7.87860 18.92680 -0.034509 0.014927 0.024637 3.81718 4.44618 23.77653 0.003087 -0.015088 0.015293 4.03137 2.92831 18.92680 -0.034509 0.014927 0.024637 ----------------------------------------------------------------------------------- total drift: -0.058368 0.064957 0.017790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6213477514 eV energy without entropy= -504.6099051565 energy(sigma->0) = -504.61562645 d Force = 0.9918258E-03[-0.190E-03, 0.217E-02] d Energy = 0.1023402E-02-0.316E-04 d Force = 0.3089286E+01[ 0.312E+01, 0.306E+01] d Ewald = 0.3089307E+01-0.201E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8857520E-03 (-0.6991600E-01) number of electron 319.9999984 magnetization augmentation part 24.2840590 magnetization free energy = -0.499363155447E+03 energy without entropy= -0.499351788754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1345707E-02 (-0.1471829E-02) number of electron 319.9999984 magnetization augmentation part 24.2823933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.499364501153E+03 energy without entropy= -0.499352544100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2148965E-05 (-0.3078943E-04) number of electron 319.9999984 magnetization augmentation part 24.2880278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 1.0150 0.6518 free energy = -0.499364503302E+03 energy without entropy= -0.499354535122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1358550E-04 (-0.1958972E-04) number of electron 319.9999984 magnetization augmentation part 24.2788635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 1.9200 1.0190 0.2414 free energy = -0.499364516888E+03 energy without entropy= -0.499351321230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1030120E-03 (-0.1234292E-04) number of electron 319.9999984 magnetization augmentation part 24.2846537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 2.3255 1.0433 1.0433 0.2362 free energy = -0.499364413876E+03 energy without entropy= -0.499353146612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2123517E-05 (-0.3397186E-05) number of electron 319.9999984 magnetization augmentation part 24.2846537 magnetization free energy = -0.499364415999E+03 energy without entropy= -0.499352877722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5417 2 -41.5417 3 -44.5613 4 -44.5613 5 -99.8817 6 -95.9843 7 -99.8818 8 -95.9842 9 -79.6719 10 -75.6610 11 -79.6719 12 -75.6610 13 -79.8861 14 -75.2733 15 -79.8861 16 -75.2731 17 -79.2169 18 -76.1183 19 -79.2169 20 -76.1183 21 -79.5595 22 -75.9320 23 -79.5595 24 -75.9319 25 -78.3763 26 -77.0313 27 -78.3763 28 -77.0313 29 -78.5714 30 -76.5551 31 -78.5714 32 -76.5551 33 -77.5123 34 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78844.34776 79045.91406-85599.96104 -334.36797 517.76460 144.31473 Hartree 83625.54096 83895.91795-77952.02744 -141.82521 243.90749 110.91883 E(xc) -1469.99319 -1470.18368 -1473.11472 -0.99105 1.44789 0.23867 Local ************************159199.19327 430.20366 -696.65806 -256.03418 n-local -843.64946 -837.26550 -853.66405 -2.36285 1.90973 0.71898 augment 206.17304 210.51564 219.21080 2.94190 -4.30702 0.18132 Kinetic 6054.35814 6102.88436 6250.45386 46.35574 -63.73232 -0.08756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72633 -6.70259 -5.88536 0.03071 0.12360 -0.06018 ------------------------------------------------------------------------------------- Total 2.58780 -3.01450 -3.05603 -0.01507 0.45590 0.19061 in kB 2.23380 -2.60212 -2.63798 -0.01301 0.39354 0.16454 external 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0.386E+01 0.533E-04 0.183E-03 -.659E-03 -.347E+02 0.492E+02 -.240E+03 0.381E+02 -.547E+02 0.246E+03 -.345E+01 0.546E+01 -.540E+01 0.168E-03 -.167E-03 -.662E-03 -.321E+02 0.201E+02 -.919E+01 0.384E+02 -.226E+02 0.532E+01 -.626E+01 0.247E+01 0.386E+01 0.532E-04 0.189E-03 -.648E-03 ----------------------------------------------------------------------------------------------- 0.181E+02 0.509E+02 0.107E+03 0.597E-12 0.579E-12 -.628E-11 -.182E+02 -.508E+02 -.107E+03 0.891E-02 -.452E-02 -.189E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16542 -0.09605 15.12093 -0.004982 0.001463 0.024684 3.43982 4.85425 15.12093 -0.004982 0.001463 0.024684 6.92673 9.10871 21.19138 0.026839 -0.006590 -0.006140 3.32150 4.15841 21.19138 0.026839 -0.006590 -0.006140 3.16976 8.15534 18.91087 0.007435 0.010035 0.009509 3.84392 1.59752 12.60813 -0.055442 -0.070221 -0.002856 6.77500 3.20504 18.91087 0.007435 0.010035 0.009509 0.23869 6.54782 12.60813 -0.055442 -0.070221 -0.002856 0.81339 2.40467 18.71855 -0.017080 -0.004507 0.000545 6.37118 7.52738 12.36032 0.003815 -0.003401 -0.000463 4.41862 7.35497 18.71855 -0.017080 -0.004507 0.000545 2.76595 2.57708 12.36032 0.003815 -0.003401 -0.000463 3.25501 8.78213 20.33297 0.022776 0.010825 0.010955 3.88393 0.48939 11.68434 0.006356 0.070336 0.047141 6.86024 3.83184 20.33297 0.022776 0.010825 0.010955 0.27869 5.43968 11.68434 0.006356 0.070336 0.047141 3.04700 9.22529 17.94759 0.007890 0.002257 0.010375 3.61628 1.01555 14.05659 -0.000045 0.020086 -0.022110 6.65223 4.27499 17.94759 0.007890 0.002257 0.010375 0.01105 5.96584 14.05659 -0.000045 0.020086 -0.022110 2.01088 7.22595 18.92238 0.024666 -0.020674 0.004371 5.16627 2.33074 12.69352 0.013573 0.004568 -0.017301 5.61611 2.27565 18.92238 0.024666 -0.020674 0.004371 1.56104 7.28103 12.69352 0.013573 0.004568 -0.017301 1.24543 0.74013 16.43000 0.011882 -0.001294 0.005186 5.39664 8.88108 14.28444 -0.003691 -0.026340 -0.010707 4.85067 5.69042 16.43000 0.011882 -0.001294 0.005186 1.79141 3.93079 14.28444 -0.003691 -0.026340 -0.010707 2.00274 5.08050 16.76901 -0.015838 0.018896 0.011230 4.85680 4.72298 13.75751 0.003734 -0.002842 -0.010920 5.60798 0.13021 16.76901 -0.015838 0.018896 0.011230 1.25156 9.67327 13.75751 0.003734 -0.002842 -0.010920 0.53160 7.80109 15.85466 0.014022 -0.046997 -0.064001 6.63102 1.94205 14.70691 0.014949 -0.028798 0.043952 4.13683 2.85080 15.85466 0.014022 -0.046997 -0.064001 3.02579 6.89234 14.70691 0.014949 -0.028798 0.043952 1.19990 0.61222 20.57963 0.003668 0.033923 0.008787 1.30344 7.92246 21.93126 0.043341 -0.017950 0.006871 4.80514 5.56252 20.57963 0.003668 0.033923 0.008787 4.90868 2.97216 21.93126 0.043341 -0.017950 0.006871 1.71861 5.41938 20.78132 -0.002062 -0.010400 0.007139 1.98988 2.75346 22.08370 0.007285 0.024674 -0.003536 5.32385 0.46908 20.78132 -0.002062 -0.010400 0.007139 5.59512 7.70375 22.08370 0.007285 0.024674 -0.003536 3.44137 5.07261 23.13121 0.002859 0.006849 -0.028066 3.23662 3.24811 19.42479 0.009671 -0.005825 -0.005336 7.04660 0.12232 23.13121 0.002859 0.006849 -0.028066 6.84185 8.19840 19.42479 0.009671 -0.005825 -0.005336 0.98026 1.37424 17.12154 -0.012386 0.009180 0.005758 5.71456 8.36076 13.44870 -0.007274 -0.003365 -0.009799 4.58550 6.32453 17.12154 -0.012386 0.009180 0.005758 2.10933 3.41047 13.44870 -0.007274 -0.003365 -0.009799 1.91567 0.16093 16.84465 -0.003713 -0.003650 0.001893 4.71247 9.56456 14.01891 0.000669 -0.004273 -0.000947 5.52091 5.11122 16.84465 -0.003713 -0.003650 0.001893 1.10724 4.61426 14.01891 0.000669 -0.004273 -0.000947 1.30684 4.47658 16.44389 -0.003586 0.020803 -0.004266 5.72834 5.20567 13.83800 -0.000902 -0.014647 -0.013235 4.91207 9.42688 16.44389 -0.003586 0.020803 -0.004266 2.12311 0.25537 13.83800 -0.000902 -0.014647 -0.013235 1.58424 5.96742 16.71643 0.007943 -0.019163 -0.013232 4.97945 3.93415 13.15560 0.012844 0.018118 0.013593 5.18948 1.01712 16.71643 0.007943 -0.019163 -0.013232 1.37421 8.88445 13.15560 0.012844 0.018118 0.013593 1.47318 7.82961 15.55252 -0.026741 0.005067 0.008521 6.06428 2.04932 13.83223 -0.011406 0.002517 -0.024891 5.07842 2.87931 15.55252 -0.026741 0.005067 0.008521 2.45904 6.99961 13.83223 -0.011406 0.002517 -0.024891 0.17351 7.09822 15.18823 0.015286 0.032515 0.030950 0.24680 2.44663 14.53883 0.022959 0.010358 -0.012106 3.77874 2.14792 15.18823 0.015286 0.032515 0.030950 3.85204 7.39692 14.53883 0.022959 0.010358 -0.012106 1.01377 1.21268 19.78131 0.003636 -0.027929 0.003238 1.22730 6.96503 21.68525 -0.008838 0.029034 -0.008462 4.61900 6.16298 19.78131 0.003636 -0.027929 0.003238 4.83253 2.01473 21.68525 -0.008838 0.029034 -0.008462 2.02564 0.09416 20.35447 -0.012491 -0.012331 0.004938 2.11993 8.20079 21.41396 -0.040884 0.001711 -0.005144 5.63088 5.04445 20.35447 -0.012491 -0.012331 0.004938 5.72517 3.25049 21.41396 -0.040884 0.001711 -0.005144 0.92037 4.84697 20.54837 -0.014231 -0.003598 -0.000833 1.11984 3.11513 22.32563 -0.009306 0.003359 -0.039491 4.52561 -0.10333 20.54837 -0.014231 -0.003598 -0.000833 4.72508 8.06543 22.32563 -0.009306 0.003359 -0.039491 1.87313 6.02032 19.97697 -0.007133 0.007355 -0.001104 1.76033 1.93125 21.55775 -0.008337 -0.012119 -0.011364 5.47837 1.07003 19.97697 -0.007133 0.007355 -0.001104 5.36556 6.88154 21.55775 -0.008337 -0.012119 -0.011364 2.67569 5.49906 23.55158 -0.017546 0.019294 0.022858 2.41905 3.10972 18.88998 0.014480 -0.009940 0.003755 6.28092 0.54877 23.55158 -0.017546 0.019294 0.022858 6.02428 8.06001 18.88998 0.014480 -0.009940 0.003755 0.21157 -0.50246 23.77684 0.002430 -0.014924 0.015416 0.42635 7.87965 18.92684 -0.021095 0.008555 0.014645 3.81681 4.44784 23.77684 0.002430 -0.014924 0.015416 4.03158 2.92936 18.92684 -0.021095 0.008555 0.014645 ----------------------------------------------------------------------------------- total drift: -0.078890 0.079312 0.044744 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6228216626 eV energy without entropy= -504.6112833858 energy(sigma->0) = -504.61705252 d Force = 0.1477104E-02[ 0.123E-02, 0.173E-02] d Energy = 0.1473911E-02 0.319E-05 d Force = 0.5538766E+00[ 0.561E+00, 0.547E+00] d Ewald = 0.5538779E+00-0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001474 1 .order -0.001477 -0.001725 -0.001229 (g-gl).g = 0.786E-02 g.g = 0.934E-02 gl.gl = 0.814E-02 g(Force) = 0.934E-02 g(Stress)= 0.000E+00 ortho =-0.520E-03 gamma = 0.96460 trial = 0.19524 opt step = 0.67812 (harmonic = 0.67812) maximal distance =0.01023974 next E = -504.624344 (d E = -0.00300) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9005186E-02 (-0.4269244E+00) number of electron 319.9999975 magnetization augmentation part 24.2853707 magnetization free energy = -0.499355408689E+03 energy without entropy= -0.499344272820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8159408E-02 (-0.8916644E-02) number of electron 319.9999975 magnetization augmentation part 24.2819943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 0.9818 free energy = -0.499363568098E+03 energy without entropy= -0.499351127812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7257145E-04 (-0.1816733E-03) number of electron 319.9999975 magnetization augmentation part 24.2937372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 1.0202 0.7581 free energy = -0.499363495526E+03 energy without entropy= -0.499355412736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2738886E-03 (-0.1210833E-03) number of electron 319.9999975 magnetization augmentation part 24.2710538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 1.9147 1.0207 0.2436 free energy = -0.499363769415E+03 energy without entropy= -0.499347998084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6911397E-03 (-0.7719056E-04) number of electron 319.9999975 magnetization augmentation part 24.2881118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 2.3234 1.0341 1.0341 0.2322 free energy = -0.499363078275E+03 energy without entropy= -0.499352773259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1167885E-04 (-0.2731208E-04) number of electron 319.9999975 magnetization augmentation part 24.2845527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 2.3768 1.0729 1.0729 0.2313 0.5606 free energy = -0.499363066596E+03 energy without entropy= -0.499351481272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1748387E-05 (-0.1798518E-04) number of electron 319.9999975 magnetization augmentation part 24.2849163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 2.4074 1.1764 1.1764 0.7637 0.2313 0.3283 free energy = -0.499363064848E+03 energy without entropy= -0.499351573354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5043250E-05 (-0.5403190E-05) number of electron 319.9999975 magnetization augmentation part 24.2849163 magnetization free energy = -0.499363059805E+03 energy without entropy= -0.499351652346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5418 2 -41.5418 3 -44.5630 4 -44.5630 5 -99.8907 6 -95.9854 7 -99.8907 8 -95.9857 9 -79.6825 10 -75.6586 11 -79.6825 12 -75.6581 13 -79.8917 14 -75.2738 15 -79.8917 16 -75.2745 17 -79.2213 18 -76.1400 19 -79.2213 20 -76.1400 21 -79.5781 22 -75.9143 23 -79.5781 24 -75.9147 25 -78.3847 26 -77.0315 27 -78.3847 28 -77.0315 29 -78.5727 30 -76.5589 31 -78.5727 32 -76.5589 33 -77.5205 34 -77.3098 35 -77.5205 36 -77.3099 37 -80.6153 38 -80.6202 39 -80.6153 40 -80.6202 41 -80.5180 42 -80.8441 43 -80.5180 44 -80.8441 45 -81.7345 46 -79.8398 47 -81.7345 48 -79.8398 49 -42.3178 50 -39.4925 51 -42.3178 52 -39.4924 53 -42.1332 54 -40.2397 55 -42.1332 56 -40.2397 57 -42.3809 58 -39.8039 59 -42.3809 60 -39.8039 61 -42.2237 62 -39.7227 63 -42.2237 64 -39.7228 65 -41.2557 66 -39.6063 67 -41.2556 68 -39.6064 69 -40.1427 70 -41.0457 71 -40.1427 72 -41.0457 73 -43.4439 74 -44.1399 75 -43.4439 76 -44.1399 77 -43.8832 78 -43.8355 79 -43.8832 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----------------------------------------------------------------------------------- -0.16745 -0.09666 15.11912 -0.010329 0.006352 0.028988 3.43779 4.85364 15.11912 -0.010329 0.006352 0.028988 6.92844 9.10894 21.19138 0.017830 -0.003666 0.007157 3.32321 4.15864 21.19138 0.017830 -0.003666 0.007157 3.17098 8.15543 18.91376 0.020606 0.084871 0.009750 3.84237 1.59348 12.61087 0.022651 0.041070 -0.072906 6.77622 3.20514 18.91376 0.020606 0.084871 0.009750 0.23714 6.54378 12.61087 0.022651 0.041070 -0.072906 0.81342 2.40629 18.71935 0.042220 -0.047465 -0.001695 6.36950 7.52338 12.35860 0.029272 -0.025213 0.023924 4.41866 7.35659 18.71935 0.042220 -0.047465 -0.001695 2.76426 2.57308 12.35860 0.029272 -0.025213 0.023924 3.25968 8.78061 20.33784 -0.007267 -0.005349 -0.018966 3.88660 0.48506 11.68820 -0.009887 0.051830 0.039824 6.86491 3.83031 20.33784 -0.007267 -0.005349 -0.018966 0.28136 5.43536 11.68820 -0.009887 0.051830 0.039824 3.04915 9.22850 17.95282 -0.004238 -0.016025 0.024236 3.61493 1.01466 14.05789 -0.017505 0.001060 0.013528 6.65439 4.27820 17.95282 -0.004238 -0.016025 0.024236 0.00969 5.96496 14.05789 -0.017505 0.001060 0.013528 2.01248 7.22661 18.92331 -0.000087 -0.022049 0.017951 5.16612 2.32988 12.69441 -0.063845 -0.038686 -0.009273 5.61772 2.27632 18.92331 -0.000087 -0.022049 0.017951 1.56088 7.28018 12.69441 -0.063845 -0.038686 -0.009273 1.24220 0.73749 16.43148 0.023669 -0.015267 -0.000380 5.39693 8.87909 14.28220 -0.008650 -0.027664 -0.019413 4.84744 5.68778 16.43148 0.023669 -0.015267 -0.000380 1.79170 3.92880 14.28220 -0.008650 -0.027664 -0.019413 1.99916 5.08553 16.76282 0.038686 0.014215 0.048875 4.85562 4.71914 13.75784 0.046107 0.082192 0.039113 5.60440 0.13523 16.76282 0.038686 0.014215 0.048875 1.25038 9.66943 13.75784 0.046107 0.082192 0.039113 0.53290 7.79950 15.85396 -0.043766 -0.041177 -0.030187 6.63218 1.94186 14.70539 0.088289 0.005841 0.038300 4.13813 2.84920 15.85396 -0.043766 -0.041177 -0.030187 3.02695 6.89215 14.70539 0.088289 0.005841 0.038300 1.20248 0.60994 20.58105 0.009916 0.043028 -0.012158 1.30348 7.92218 21.93184 0.014305 -0.029224 0.029433 4.80772 5.56024 20.58105 0.009916 0.043028 -0.012158 4.90872 2.97188 21.93184 0.014305 -0.029224 0.029433 1.71985 5.42005 20.78223 0.008210 0.016007 -0.026429 1.98743 2.75627 22.08384 0.003835 0.041467 0.005579 5.32509 0.46976 20.78223 0.008210 0.016007 -0.026429 5.59267 7.70657 22.08384 0.003835 0.041467 0.005579 3.44005 5.07434 23.12989 0.007415 0.008244 -0.019140 3.23876 3.25104 19.42483 -0.056265 -0.000775 -0.008443 7.04528 0.12405 23.12989 0.007415 0.008244 -0.019140 6.84400 8.20133 19.42483 -0.056265 -0.000775 -0.008443 0.97859 1.37393 17.12096 -0.018813 0.019270 0.014045 5.71558 8.35813 13.44665 -0.011823 -0.000802 -0.012279 4.58382 6.32423 17.12096 -0.018813 0.019270 0.014045 2.11035 3.40783 13.44665 -0.011823 -0.000802 -0.012279 1.91398 0.16046 16.84676 -0.006589 -0.005007 -0.000535 4.71201 9.56163 14.01634 0.013829 -0.017058 0.002482 5.51921 5.11076 16.84676 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1.22855 6.96437 21.68721 -0.011352 0.025156 -0.012463 4.62278 6.16083 19.78253 0.002306 -0.038152 0.013376 4.83378 2.01407 21.68721 -0.011352 0.025156 -0.012463 2.02843 0.09124 20.35677 -0.017862 -0.003788 0.009308 2.11984 8.20006 21.41635 -0.008766 0.012299 -0.020874 5.63366 5.04153 20.35677 -0.017862 -0.003788 0.009308 5.72508 3.24977 21.41635 -0.008766 0.012299 -0.020874 0.92189 4.84733 20.54851 -0.012786 -0.002660 0.001838 1.11530 3.12243 22.31257 -0.000020 -0.004181 -0.046165 4.52713 -0.10297 20.54851 -0.012786 -0.002660 0.001838 4.72054 8.07272 22.31257 -0.000020 -0.004181 -0.046165 1.87453 6.02202 19.97713 -0.013849 -0.016203 0.030436 1.76148 1.93299 21.55889 -0.012429 -0.019872 -0.010058 5.47977 1.07173 19.97713 -0.013849 -0.016203 0.030436 5.36671 6.88329 21.55889 -0.012429 -0.019872 -0.010058 2.67251 5.50005 23.54797 -0.009656 0.014552 0.020345 2.41954 3.10967 18.89214 0.035408 -0.006510 0.014693 6.27775 0.54975 23.54797 -0.009656 0.014552 0.020345 6.02477 8.05996 18.89214 0.035408 -0.006510 0.014693 0.21066 -0.49835 23.77760 -0.000755 -0.013008 0.014336 0.42686 7.88225 18.92693 0.011447 -0.007039 -0.009238 3.81590 4.45195 23.77760 -0.000755 -0.013008 0.014336 4.03210 2.93196 18.92693 0.011447 -0.007039 -0.009238 ----------------------------------------------------------------------------------- total drift: -0.069186 0.092872 0.046077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6241681474 eV energy without entropy= -504.6127606891 energy(sigma->0) = -504.61846442 d Force = 0.1255242E-02[-0.529E-03, 0.304E-02] d Energy = 0.1346485E-02-0.912E-04 d Force = 0.1428785E+01[ 0.147E+01, 0.139E+01] d Ewald = 0.1428825E+01-0.395E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1668129E-02 (-0.1022186E+00) number of electron 319.9999972 magnetization augmentation part 24.2881478 magnetization free energy = -0.499361396719E+03 energy without entropy= -0.499350840817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2193724E-02 (-0.2142652E-02) number of electron 319.9999972 magnetization augmentation part 24.2776391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 0.7062 free energy = -0.499363590443E+03 energy without entropy= -0.499349629668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3089745E-03 (-0.1045925E-03) number of electron 319.9999972 magnetization augmentation part 24.2968462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6437 0.9970 0.2904 free energy = -0.499363899417E+03 energy without entropy= -0.499356845004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6618930E-03 (-0.3919017E-04) number of electron 319.9999972 magnetization augmentation part 24.2858058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 1.9853 1.0101 0.2718 free energy = -0.499363237524E+03 energy without entropy= -0.499351771025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5741800E-05 (-0.2698304E-04) number of electron 319.9999972 magnetization augmentation part 24.2854350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 2.1171 1.0415 1.0415 0.2738 free energy = -0.499363243266E+03 energy without entropy= -0.499351506590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1949236E-05 (-0.8811459E-05) number of electron 319.9999972 magnetization augmentation part 24.2854350 magnetization free energy = -0.499363241317E+03 energy without entropy= -0.499352016884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5406 2 -41.5406 3 -44.5650 4 -44.5650 5 -99.8943 6 -95.9835 7 -99.8943 8 -95.9825 9 -79.6802 10 -75.6553 11 -79.6802 12 -75.6575 13 -79.8991 14 -75.2773 15 -79.8991 16 -75.2742 17 -79.2299 18 -76.1340 19 -79.2299 20 -76.1338 21 -79.5789 22 -75.9133 23 -79.5789 24 -75.9112 25 -78.3858 26 -77.0293 27 -78.3858 28 -77.0294 29 -78.5722 30 -76.5584 31 -78.5722 32 -76.5582 33 -77.5229 34 -77.3034 35 -77.5230 36 -77.3034 37 -80.6232 38 -80.6266 39 -80.6232 40 -80.6266 41 -80.5178 42 -80.8438 43 -80.5178 44 -80.8438 45 -81.7340 46 -79.8450 47 -81.7340 48 -79.8450 49 -42.3151 50 -39.4895 51 -42.3151 52 -39.4899 53 -42.1386 54 -40.2404 55 -42.1386 56 -40.2403 57 -42.3773 58 -39.8119 59 -42.3773 60 -39.8120 61 -42.2233 62 -39.7164 63 -42.2233 64 -39.7160 65 -41.2584 66 -39.5923 67 -41.2585 68 -39.5919 69 -40.1547 70 -41.0431 71 -40.1548 72 -41.0430 73 -43.4564 74 -44.1497 75 -43.4564 76 -44.1497 77 -43.8899 78 -43.8471 79 -43.8899 80 -43.8471 81 -43.5853 82 -44.9192 83 -43.5853 84 -44.9192 85 -43.4008 86 -43.8951 87 -43.4008 88 -43.8951 89 -45.6106 90 -43.2213 91 -45.6106 92 -43.2213 93 -45.4894 94 -43.1302 95 -45.4894 96 -43.1302 E-fermi : -1.8080 XC(G=0): 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0.003 -0.008 0.044 -0.008 0.023 -0.001 -0.014 -0.008 0.005 0.001 0.001 -0.001 0.009 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289256 Edisp (eV): -5.26234 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78846.40549 79051.48474-85608.23630 -337.91047 514.71627 148.71110 Hartree 83624.33597 83896.60914-77953.43509 -144.06532 242.46504 114.20594 E(xc) -1470.03936 -1470.22357 -1473.20301 -0.98870 1.43158 0.25439 Local ************************159207.46547 436.05541 -692.75604 -263.34901 n-local -843.77354 -837.24442 -853.70840 -2.41831 1.85907 0.64623 augment 206.12082 210.49643 219.33430 2.92787 -4.25683 0.14744 Kinetic 6053.80836 6102.57397 6252.25179 46.25075 -62.86788 -0.54649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72992 -6.69799 -5.88251 0.03438 0.11818 -0.05662 ------------------------------------------------------------------------------------- Total 2.67377 -2.57319 -2.67509 -0.11439 0.70938 0.01298 in kB 2.30800 -2.22118 -2.30915 -0.09874 0.61234 0.01121 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.141E-03 -.102E-02 0.382E+02 0.599E+01 -.626E+01 -.448E+02 -.711E+01 0.201E+01 0.661E+01 0.109E+01 0.422E+01 0.392E-04 -.263E-04 0.193E-02 -.347E+02 0.489E+02 -.240E+03 0.382E+02 -.543E+02 0.246E+03 -.345E+01 0.542E+01 -.543E+01 -.102E-03 0.680E-04 -.980E-03 -.323E+02 0.202E+02 -.892E+01 0.386E+02 -.227E+02 0.500E+01 -.629E+01 0.249E+01 0.388E+01 0.458E-04 -.483E-05 0.194E-02 -.347E+02 0.489E+02 -.240E+03 0.382E+02 -.543E+02 0.246E+03 -.345E+01 0.542E+01 -.543E+01 -.102E-03 0.762E-04 -.978E-03 -.323E+02 0.202E+02 -.892E+01 0.386E+02 -.227E+02 0.500E+01 -.629E+01 0.249E+01 0.388E+01 0.434E-04 0.111E-03 0.217E-02 ----------------------------------------------------------------------------------------------- 0.185E+02 0.495E+02 0.106E+03 0.632E-12 0.757E-12 -.424E-11 -.185E+02 -.494E+02 -.107E+03 0.353E-02 0.704E-02 0.414E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.16855 -0.09690 15.11851 -0.010483 0.007889 0.030461 3.43668 4.85340 15.11851 -0.010483 0.007889 0.030461 6.92946 9.10901 21.19145 0.008788 -0.001053 0.011086 3.32422 4.15872 21.19145 0.008788 -0.001053 0.011086 3.17179 8.15631 18.91529 0.029825 0.031064 0.018044 3.84183 1.59188 12.61152 0.030895 0.072668 -0.040341 6.77702 3.20601 18.91529 0.029825 0.031064 0.018044 0.23659 6.54217 12.61152 0.030895 0.072668 -0.040341 0.81385 2.40664 18.71974 0.041972 -0.044410 0.000889 6.36895 7.52115 12.35799 0.025837 -0.022909 0.019092 4.41908 7.35693 18.71974 0.041972 -0.044410 0.000889 2.76371 2.57086 12.35799 0.025837 -0.022909 0.019092 3.26191 8.77980 20.34006 -0.019555 -0.000922 -0.018610 3.88782 0.48343 11.69050 -0.009450 0.013420 0.002320 6.86715 3.82951 20.34006 -0.019555 -0.000922 -0.018610 0.28259 5.43372 11.69050 -0.009450 0.013420 0.002320 3.05018 9.22993 17.95565 -0.015203 0.004075 0.011046 3.61409 1.01424 14.05866 -0.014483 -0.000516 0.012788 6.65542 4.27964 17.95565 -0.015203 0.004075 0.011046 0.00885 5.96453 14.05866 -0.014483 -0.000516 0.012788 2.01328 7.22673 18.92395 0.010900 0.001967 0.022216 5.16542 2.32909 12.69476 -0.055359 -0.032411 -0.002337 5.61851 2.27643 18.92395 0.010900 0.001967 0.022216 1.56018 7.27938 12.69476 -0.055359 -0.032411 -0.002337 1.24083 0.73603 16.43222 0.013509 -0.004607 0.005217 5.39699 8.87784 14.28090 -0.009792 -0.026632 -0.015802 4.84607 5.68633 16.43222 0.013509 -0.004607 0.005217 1.79176 3.92755 14.28090 -0.009792 -0.026632 -0.015802 1.99777 5.08815 16.76024 0.025605 -0.009454 0.050305 4.85548 4.71804 13.75838 0.022555 0.052714 0.026073 5.60301 0.13785 16.76024 0.025605 -0.009454 0.050305 1.25024 9.66833 13.75838 0.022555 0.052714 0.026073 0.53311 7.79831 15.85332 -0.028141 -0.012609 0.000977 6.63361 1.94182 14.70501 0.063872 0.003078 0.013865 4.13835 2.84802 15.85332 -0.028141 -0.012609 0.000977 3.02838 6.89211 14.70501 0.063872 0.003078 0.013865 1.20385 0.60923 20.58163 0.016401 0.032566 -0.003507 1.30364 7.92176 21.93241 0.004426 -0.013534 0.038875 4.80909 5.55953 20.58163 0.016401 0.032566 -0.003507 4.90887 2.97146 21.93241 0.004426 -0.013534 0.038875 1.72055 5.42054 20.78242 0.000314 0.009867 -0.025929 1.98626 2.75807 22.08397 0.004632 0.024050 -0.003366 5.32578 0.47024 20.78242 0.000314 0.009867 -0.025929 5.59149 7.70836 22.08397 0.004632 0.024050 -0.003366 3.43947 5.07528 23.12904 -0.001128 0.009895 0.003635 3.23928 3.25248 19.42477 -0.034981 -0.000796 0.003570 7.04470 0.12498 23.12904 -0.001128 0.009895 0.003635 6.84451 8.20277 19.42477 -0.034981 -0.000796 0.003570 0.97758 1.37397 17.12080 -0.015846 0.011333 0.005534 5.71597 8.35682 13.44551 -0.013488 -0.000984 -0.014114 4.58281 6.32426 17.12080 -0.015846 0.011333 0.005534 2.11074 3.40652 13.44551 -0.013488 -0.000984 -0.014114 1.91308 0.16018 16.84780 -0.001393 -0.009907 0.002289 4.71191 9.56002 14.01509 0.013191 -0.016890 0.002020 5.51831 5.11048 16.84780 -0.001393 -0.009907 0.002289 1.10668 4.60972 14.01509 0.013191 -0.016890 0.002020 1.29702 4.48521 16.44705 -0.028993 0.001560 -0.021512 5.72678 5.20124 13.84020 -0.015469 -0.021227 -0.018403 4.90226 9.43550 16.44705 -0.028993 0.001560 -0.021512 2.12154 0.25095 13.84020 -0.015469 -0.021227 -0.018403 1.58273 5.97572 16.70990 -0.014599 0.021312 -0.023181 4.97865 3.92964 13.15785 0.018142 -0.029028 -0.022214 5.18796 1.02542 16.70990 -0.014599 0.021312 -0.023181 1.37341 8.87993 13.15785 0.018142 -0.029028 -0.022214 1.47217 7.83035 15.54834 0.026807 0.005101 -0.013810 6.06559 2.04926 13.82967 -0.015798 -0.002565 -0.015826 5.07741 2.88005 15.54834 0.026807 0.005101 -0.013810 2.46036 6.99955 13.82967 -0.015798 -0.002565 -0.015826 0.17336 7.09653 15.18965 0.004226 0.005314 -0.000048 0.25100 2.44518 14.53378 -0.021596 -0.016313 0.002808 3.77860 2.14624 15.18965 0.004226 0.005314 -0.000048 3.85624 7.39548 14.53378 -0.021596 -0.016313 0.002808 1.01943 1.20910 19.78326 -0.002767 -0.027823 -0.000392 1.22906 6.96428 21.68807 -0.013003 0.007667 -0.018366 4.62467 6.15939 19.78326 -0.002767 -0.027823 -0.000392 4.83429 2.01399 21.68807 -0.013003 0.007667 -0.018366 2.02964 0.08975 20.35800 -0.020095 0.002737 0.010490 2.11972 8.19982 21.41733 0.001773 0.013397 -0.024714 5.63487 5.04005 20.35800 -0.020095 0.002737 0.010490 5.72495 3.24953 21.41733 0.001773 0.013397 -0.024714 0.92252 4.84748 20.54859 -0.004446 0.003256 0.004290 1.11306 3.12599 22.30566 -0.002410 -0.003341 -0.046520 4.52775 -0.10282 20.54859 -0.004446 0.003256 0.004290 4.71829 8.07629 22.30566 -0.002410 -0.003341 -0.046520 1.87509 6.02270 19.97751 -0.013076 -0.014622 0.027508 1.76192 1.93367 21.55935 -0.007893 -0.006277 0.000163 5.48032 1.07241 19.97751 -0.013076 -0.014622 0.027508 5.36716 6.88396 21.55935 -0.007893 -0.006277 0.000163 2.67085 5.50067 23.54638 0.006316 0.005836 0.010741 2.42012 3.10958 18.89335 0.014370 -0.009905 0.000484 6.27608 0.55038 23.54638 0.006316 0.005836 0.010741 6.02536 8.05987 18.89335 0.014370 -0.009905 0.000484 0.21021 -0.49644 23.77812 -0.007854 -0.002697 0.002642 0.42723 7.88347 18.92688 0.012944 -0.009338 -0.010438 3.81544 4.45385 23.77812 -0.007854 -0.002697 0.002642 4.03247 2.93318 18.92688 0.012944 -0.009338 -0.010438 ----------------------------------------------------------------------------------- total drift: -0.040669 0.094219 0.072760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6255766446 eV energy without entropy= -504.6143522118 energy(sigma->0) = -504.61996443 d Force = 0.1401934E-02[ 0.103E-02, 0.177E-02] d Energy = 0.1408497E-02-0.656E-05 d Force =-0.7820903E+00[-0.772E+00,-0.792E+00] d Ewald =-0.7820855E+00-0.481E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001408 1 .order -0.001402 -0.001774 -0.001029 (g-gl).g = 0.111E-01 g.g = 0.101E-01 gl.gl = 0.934E-02 g(Force) = 0.101E-01 g(Stress)= 0.000E+00 ortho =-0.109E-02 gamma = 1.18549 trial = 0.20147 opt step = 0.47984 (harmonic = 0.47984) maximal distance =0.00849295 next E = -504.626281 (d E = -0.00211) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4410161E-02 (-0.1948454E+00) number of electron 319.9999970 magnetization augmentation part 24.2909233 magnetization free energy = -0.499358833105E+03 energy without entropy= -0.499348873543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4287338E-02 (-0.4089976E-02) number of electron 319.9999970 magnetization augmentation part 24.2743711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6621 0.6621 free energy = -0.499363120443E+03 energy without entropy= -0.499347878827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4551372E-03 (-0.2471982E-03) number of electron 319.9999970 magnetization augmentation part 24.3015862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6454 1.0006 0.2903 free energy = -0.499363575580E+03 energy without entropy= -0.499358073955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1251572E-02 (-0.7388852E-04) number of electron 319.9999970 magnetization augmentation part 24.2885579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 1.8828 1.0019 0.2850 free energy = -0.499362324008E+03 energy without entropy= -0.499351433112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1666441E-03 (-0.2009725E-03) number of electron 319.9999970 magnetization augmentation part 24.2848802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 2.0953 1.0058 0.3176 0.3176 free energy = -0.499362490652E+03 energy without entropy= -0.499350215175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1512404E-03 (-0.1700509E-03) number of electron 319.9999970 magnetization augmentation part 24.2863299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 2.1913 1.0432 1.0432 0.2895 0.2895 free energy = -0.499362339412E+03 energy without entropy= -0.499350431627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1531171E-04 (-0.9581656E-05) number of electron 319.9999970 magnetization augmentation part 24.2892555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 2.2668 1.2206 1.2206 0.8629 0.2911 0.2911 free energy = -0.499362324100E+03 energy without entropy= -0.499351556700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5965907E-05 (-0.1310169E-05) number of electron 319.9999970 magnetization augmentation part 24.2892555 magnetization free energy = -0.499362318134E+03 energy without entropy= -0.499351043267E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5370 2 -41.5370 3 -44.5676 4 -44.5676 5 -99.8983 6 -95.9793 7 -99.8983 8 -95.9793 9 -79.6759 10 -75.6527 11 -79.6759 12 -75.6530 13 -79.9096 14 -75.2771 15 -79.9096 16 -75.2769 17 -79.2405 18 -76.1258 19 -79.2405 20 -76.1258 21 -79.5792 22 -75.9080 23 -79.5792 24 -75.9078 25 -78.3856 26 -77.0241 27 -78.3856 28 -77.0240 29 -78.5682 30 -76.5559 31 -78.5682 32 -76.5560 33 -77.5242 34 -77.2925 35 -77.5242 36 -77.2925 37 -80.6335 38 -80.6358 39 -80.6335 40 -80.6358 41 -80.5176 42 -80.8436 43 -80.5176 44 -80.8436 45 -81.7347 46 -79.8514 47 -81.7347 48 -79.8514 49 -42.3098 50 -39.4842 51 -42.3098 52 -39.4842 53 -42.1445 54 -40.2393 55 -42.1445 56 -40.2394 57 -42.3698 58 -39.8220 59 -42.3698 60 -39.8219 61 -42.2208 62 -39.7049 63 -42.2208 64 -39.7049 65 -41.2599 66 -39.5700 67 -41.2598 68 -39.5700 69 -40.1702 70 -41.0377 71 -40.1702 72 -41.0377 73 -43.4735 74 -44.1637 75 -43.4735 76 -44.1637 77 -43.8988 78 -43.8632 79 -43.8988 80 -43.8632 81 -43.5845 82 -44.9165 83 -43.5845 84 -44.9165 85 -43.4009 86 -43.8932 87 -43.4009 88 -43.8932 89 -45.6048 90 -43.2336 91 -45.6048 92 -43.2337 93 -45.4852 94 -43.1364 95 -45.4852 96 -43.1364 E-fermi : -1.8078 XC(G=0): -4.3155 alpha+bet : -3.1374 Fermi energy: -1.8077972294 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3417 2.00000 2 -28.3244 2.00000 3 -26.4186 2.00000 4 -26.4108 2.00000 5 -25.6584 2.00000 6 -25.6094 2.00000 7 -25.4303 2.00000 8 -25.3970 2.00000 9 -25.2745 2.00000 10 -25.1088 2.00000 11 -24.9640 2.00000 12 -24.9630 2.00000 13 -24.5221 2.00000 14 -24.5178 2.00000 15 -24.3898 2.00000 16 -24.3689 2.00000 17 -24.1854 2.00000 18 -24.1806 2.00000 19 -24.1659 2.00000 20 -24.1475 2.00000 21 -23.9849 2.00000 22 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-10.1063 2.00000 73 -10.0132 2.00000 74 -9.9949 2.00000 75 -9.9383 2.00000 76 -9.9303 2.00000 77 -9.9199 2.00000 78 -9.7476 2.00000 79 -9.6623 2.00000 80 -9.6428 2.00000 81 -9.6266 2.00000 82 -9.5104 2.00000 83 -9.4836 2.00000 84 -9.3954 2.00000 85 -9.1492 2.00000 86 -8.7295 2.00000 87 -8.6742 2.00000 88 -8.5523 2.00000 89 -8.5125 2.00000 90 -8.4002 2.00000 91 -8.3601 2.00000 92 -8.3107 2.00000 93 -8.2882 2.00000 94 -8.2317 2.00000 95 -8.1342 2.00000 96 -8.1164 2.00000 97 -8.0194 2.00000 98 -8.0042 2.00000 99 -7.9312 2.00000 100 -7.8468 2.00000 101 -7.8179 2.00000 102 -7.7813 2.00000 103 -7.7725 2.00000 104 -7.7294 2.00000 105 -7.6867 2.00000 106 -7.6857 2.00000 107 -7.6846 2.00000 108 -7.5910 2.00000 109 -7.5798 2.00000 110 -7.5438 2.00000 111 -7.5241 2.00000 112 -7.4390 2.00000 113 -7.4218 2.00000 114 -7.2404 2.00000 115 -7.0722 2.00000 116 -6.9131 2.00000 117 -6.7649 2.00000 118 -6.7465 2.00000 119 -6.7002 2.00000 120 -6.6634 2.00000 121 -6.6462 2.00000 122 -6.6394 2.00000 123 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----------------------------------------------------------------------------------------------- 0.186E+02 0.491E+02 0.107E+03 -.504E-12 0.817E-13 0.237E-11 -.186E+02 -.490E+02 -.106E+03 0.913E-02 -.117E-01 -.311E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17008 -0.09723 15.11767 -0.011859 0.009575 0.029257 3.43516 4.85307 15.11767 -0.011859 0.009575 0.029257 6.93086 9.10912 21.19154 -0.000929 0.002645 0.016248 3.32563 4.15883 21.19154 -0.000929 0.002645 0.016248 3.17290 8.15751 18.91739 0.042189 -0.043109 0.026282 3.84107 1.58967 12.61242 0.043599 0.119670 0.009828 6.77813 3.20722 18.91739 0.042189 -0.043109 0.026282 0.23584 6.53996 12.61242 0.043599 0.119670 0.009828 0.81444 2.40711 18.72027 0.043131 -0.037519 0.003040 6.36819 7.51808 12.35714 0.014640 -0.018417 0.013308 4.41967 7.35740 18.72027 0.043131 -0.037519 0.003040 2.76295 2.56779 12.35714 0.014640 -0.018417 0.013308 3.26501 8.77869 20.34313 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-0.012380 0.023513 5.36778 6.88489 21.55999 -0.001099 0.011921 0.014308 2.66855 5.50154 23.54419 0.027347 -0.005494 -0.001729 2.42094 3.10945 18.89502 -0.013568 -0.014531 -0.018462 6.27379 0.55125 23.54419 0.027347 -0.005494 -0.001729 6.02617 8.05975 18.89502 -0.013568 -0.014531 -0.018462 0.20957 -0.49381 23.77884 -0.016478 0.010910 -0.012365 0.42774 7.88515 18.92682 0.015733 -0.012447 -0.012110 3.81481 4.45648 23.77884 -0.016478 0.010910 -0.012365 4.03297 2.93486 18.92682 0.015733 -0.012447 -0.012110 ----------------------------------------------------------------------------------- total drift: -0.068876 0.103710 0.083220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6263353394 eV energy without entropy= -504.6150604722 energy(sigma->0) = -504.62069791 d Force = 0.7622578E-03[ 0.102E-03, 0.142E-02] d Energy = 0.7586948E-03 0.356E-05 d Force =-0.1046534E+01[-0.103E+01,-0.107E+01] d Ewald =-0.1046522E+01-0.123E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2032156E-03 (-0.4754136E-01) number of electron 319.9999970 magnetization augmentation part 24.2879393 magnetization free energy = -0.499362120884E+03 energy without entropy= -0.499351193253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9884303E-03 (-0.1052157E-02) number of electron 319.9999970 magnetization augmentation part 24.2849995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 1.0653 free energy = -0.499363109315E+03 energy without entropy= -0.499351153658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1482629E-03 (-0.3799812E-04) number of electron 319.9999970 magnetization augmentation part 24.2945156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7663 1.1381 0.3945 free energy = -0.499363257577E+03 energy without entropy= -0.499354744969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2205781E-03 (-0.2252610E-04) number of electron 319.9999970 magnetization augmentation part 24.2852369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 1.9367 0.9883 0.2628 free energy = -0.499363036999E+03 energy without entropy= -0.499351030620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2523770E-04 (-0.8925400E-05) number of electron 319.9999970 magnetization augmentation part 24.2880424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 2.1675 1.0422 1.0422 0.2617 free energy = -0.499363011762E+03 energy without entropy= -0.499351949290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3004694E-05 (-0.4273786E-05) number of electron 319.9999970 magnetization augmentation part 24.2880424 magnetization free energy = -0.499363014766E+03 energy without entropy= -0.499351787972E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5367 2 -41.5367 3 -44.5699 4 -44.5699 5 -99.9007 6 -95.9782 7 -99.9007 8 -95.9790 9 -79.6794 10 -75.6591 11 -79.6794 12 -75.6574 13 -79.9162 14 -75.2629 15 -79.9162 16 -75.2652 17 -79.2374 18 -76.1188 19 -79.2374 20 -76.1189 21 -79.5807 22 -75.9209 23 -79.5807 24 -75.9225 25 -78.3845 26 -77.0239 27 -78.3845 28 -77.0238 29 -78.5665 30 -76.5551 31 -78.5665 32 -76.5553 33 -77.5225 34 -77.2934 35 -77.5225 36 -77.2934 37 -80.6385 38 -80.6377 39 -80.6385 40 -80.6377 41 -80.5217 42 -80.8442 43 -80.5217 44 -80.8442 45 -81.7351 46 -79.8529 47 -81.7351 48 -79.8529 49 -42.3099 50 -39.4858 51 -42.3099 52 -39.4856 53 -42.1433 54 -40.2408 55 -42.1433 56 -40.2408 57 -42.3650 58 -39.8232 59 -42.3650 60 -39.8231 61 -42.2079 62 -39.6989 63 -42.2079 64 -39.6992 65 -41.2520 66 -39.5698 67 -41.2519 68 -39.5700 69 -40.1653 70 -41.0431 71 -40.1652 72 -41.0431 73 -43.4805 74 -44.1635 75 -43.4805 76 -44.1635 77 -43.9078 78 -43.8615 79 -43.9078 80 -43.8615 81 -43.5906 82 -44.9160 83 -43.5906 84 -44.9160 85 -43.4094 86 -43.8960 87 -43.4094 88 -43.8960 89 -45.6098 90 -43.2358 91 -45.6098 92 -43.2358 93 -45.4883 94 -43.1336 95 -45.4883 96 -43.1336 E-fermi : -1.8059 XC(G=0): -4.3132 alpha+bet : -3.1374 Fermi energy: -1.8059191857 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3422 2.00000 2 -28.3247 2.00000 3 -26.4217 2.00000 4 -26.4139 2.00000 5 -25.6611 2.00000 6 -25.6123 2.00000 7 -25.4310 2.00000 8 -25.3980 2.00000 9 -25.2808 2.00000 10 -25.1149 2.00000 11 -24.9682 2.00000 12 -24.9669 2.00000 13 -24.5218 2.00000 14 -24.5182 2.00000 15 -24.3932 2.00000 16 -24.3723 2.00000 17 -24.1821 2.00000 18 -24.1816 2.00000 19 -24.1641 2.00000 20 -24.1501 2.00000 21 -23.9900 2.00000 22 -23.8758 2.00000 23 -23.3223 2.00000 24 -23.3065 2.00000 25 -23.1289 2.00000 26 -23.1188 2.00000 27 -22.1760 2.00000 28 -22.1749 2.00000 29 -21.7843 2.00000 30 -21.7802 2.00000 31 -21.5588 2.00000 32 -21.4731 2.00000 33 -21.2289 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----------------------------------------------------------------------------------- -0.17095 -0.09727 15.11763 -0.008973 0.007300 0.028756 3.43428 4.85303 15.11763 -0.008973 0.007300 0.028756 6.93153 9.10921 21.19179 -0.003621 0.003622 0.019134 3.32629 4.15891 21.19179 -0.003621 0.003622 0.019134 3.17396 8.15755 18.91873 0.033550 -0.019003 -0.014034 3.84125 1.59009 12.61297 0.013773 -0.015743 -0.022334 6.77919 3.20726 18.91873 0.033550 -0.019003 -0.014034 0.23601 6.54039 12.61297 0.013773 -0.015743 -0.022334 0.81525 2.40687 18.72056 0.038097 -0.029791 0.004833 6.36800 7.51638 12.35689 -0.010428 0.014351 0.003147 4.42049 7.35716 18.72056 0.038097 -0.029791 0.004833 2.76277 2.56608 12.35689 -0.010428 0.014351 0.003147 3.26601 8.77817 20.34436 -0.033717 0.001713 -0.009321 3.89018 0.47955 11.69461 -0.011741 0.009494 -0.008122 6.87124 3.82788 20.34436 -0.033717 0.001713 -0.009321 0.28495 5.42984 11.69461 -0.011741 0.009494 -0.008122 3.05197 9.23325 17.96134 -0.016905 0.002169 0.018195 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-0.014268 -0.020083 0.20906 -0.49241 23.77903 -0.013597 0.005412 -0.005631 0.42818 7.88581 18.92664 0.002074 -0.006098 -0.002413 3.81430 4.45788 23.77903 -0.013597 0.005412 -0.005631 4.03341 2.93551 18.92664 0.002074 -0.006098 -0.002413 ----------------------------------------------------------------------------------- total drift: -0.061437 0.080506 0.087862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6277532708 eV energy without entropy= -504.6165264769 energy(sigma->0) = -504.62213987 d Force = 0.1406302E-02[ 0.898E-03, 0.191E-02] d Energy = 0.1417931E-02-0.116E-04 d Force = 0.1822757E+01[ 0.183E+01, 0.182E+01] d Ewald = 0.1822759E+01-0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001418 1 .order -0.001406 -0.001915 -0.000898 (g-gl).g = 0.525E-02 g.g = 0.726E-02 gl.gl = 0.101E-01 g(Force) = 0.726E-02 g(Stress)= 0.000E+00 ortho = 0.367E-03 gamma = 0.51969 trial = 0.25714 opt step = 0.48410 (harmonic = 0.48410) maximal distance =0.00437807 next E = -504.628138 (d E = -0.00180) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9294137E-03 (-0.3699801E-01) number of electron 319.9999970 magnetization augmentation part 24.2871038 magnetization free energy = -0.499362082348E+03 energy without entropy= -0.499350986634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7606342E-03 (-0.8221196E-03) number of electron 319.9999970 magnetization augmentation part 24.2865435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 1.0944 free energy = -0.499362842982E+03 energy without entropy= -0.499351552931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2990784E-04 (-0.3479205E-04) number of electron 319.9999970 magnetization augmentation part 24.2890730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 1.2990 0.8111 free energy = -0.499362813074E+03 energy without entropy= -0.499352332359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5910171E-04 (-0.6012516E-04) number of electron 319.9999970 magnetization augmentation part 24.2833078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 1.9441 0.9908 0.2640 free energy = -0.499362872176E+03 energy without entropy= -0.499350338605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.8227343E-04 (-0.1540676E-04) number of electron 319.9999970 magnetization augmentation part 24.2885462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 2.1110 0.9697 0.6669 0.2464 free energy = -0.499362789903E+03 energy without entropy= -0.499352076875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6534538E-06 (-0.1302603E-04) number of electron 319.9999970 magnetization augmentation part 24.2869179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0019 2.2743 1.0966 1.0966 0.2362 0.3060 free energy = -0.499362790556E+03 energy without entropy= -0.499351494737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5385587E-05 (-0.5062671E-05) number of electron 319.9999970 magnetization augmentation part 24.2869179 magnetization free energy = -0.499362785170E+03 energy without entropy= -0.499351648941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5368 2 -41.5368 3 -44.5720 4 -44.5720 5 -99.9027 6 -95.9788 7 -99.9027 8 -95.9790 9 -79.6824 10 -75.6632 11 -79.6824 12 -75.6632 13 -79.9225 14 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4.45912 23.77920 -0.011003 0.000610 0.000547 4.03380 2.93609 18.92648 -0.009610 -0.000677 0.006499 ----------------------------------------------------------------------------------- total drift: -0.078721 0.078759 0.051997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6281555817 eV energy without entropy= -504.6170193525 energy(sigma->0) = -504.62258747 d Force = 0.3882061E-03[-0.159E-04, 0.792E-03] d Energy = 0.4023109E-03-0.141E-04 d Force = 0.1614668E+01[ 0.162E+01, 0.161E+01] d Ewald = 0.1614672E+01-0.410E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1373101E-04 (-0.4028298E-01) number of electron 319.9999970 magnetization augmentation part 24.2883301 magnetization free energy = -0.499362776825E+03 energy without entropy= -0.499352334705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8592925E-03 (-0.8476727E-03) number of electron 319.9999970 magnetization augmentation part 24.2817018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 0.7167 free energy = -0.499363636118E+03 energy without entropy= -0.499350890252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1330705E-03 (-0.4398888E-04) number of electron 319.9999970 magnetization augmentation part 24.2943481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6522 1.0172 0.2872 free energy = -0.499363769188E+03 energy without entropy= -0.499355594370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2784115E-03 (-0.1724353E-04) number of electron 319.9999970 magnetization augmentation part 24.2867588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 2.0488 0.9595 0.2661 free energy = -0.499363490776E+03 energy without entropy= -0.499352339931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2034612E-05 (-0.1141657E-04) number of electron 319.9999970 magnetization augmentation part 24.2870214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 2.1613 0.9854 0.9854 0.2677 free energy = -0.499363492811E+03 energy without entropy= -0.499352341234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5439106E-06 (-0.2477702E-05) number of electron 319.9999970 magnetization augmentation part 24.2870214 magnetization free energy = -0.499363492267E+03 energy without entropy= -0.499352510385E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5369 2 -41.5369 3 -44.5744 4 -44.5744 5 -99.9048 6 -95.9769 7 -99.9048 8 -95.9773 9 -79.6873 10 -75.6589 11 -79.6873 12 -75.6579 13 -79.9235 14 -75.2544 15 -79.9235 16 -75.2559 17 -79.2367 18 -76.1110 19 -79.2367 20 -76.1111 21 -79.5824 22 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----------------------------------------------------------------------------------- total drift: -0.087168 0.079652 0.044916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6295212466 eV energy without entropy= -504.6185393647 energy(sigma->0) = -504.62403031 d Force = 0.1358983E-02[ 0.119E-02, 0.153E-02] d Energy = 0.1365665E-02-0.668E-05 d Force = 0.2612774E+01[ 0.262E+01, 0.261E+01] d Ewald = 0.2612774E+01-0.578E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001366 1 .order -0.001359 -0.001532 -0.001186 (g-gl).g = 0.889E-02 g.g = 0.822E-02 gl.gl = 0.726E-02 g(Force) = 0.822E-02 g(Stress)= 0.000E+00 ortho =-0.701E-04 gamma = 1.22472 trial = 0.18839 opt step = 0.75354 (harmonic = 0.83569) maximal distance =0.00840580 next E = -504.631553 (d E = -0.00340) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6433358E-02 (-0.3623211E+00) number of electron 319.9999970 magnetization augmentation part 24.2898503 magnetization free energy = -0.499357059453E+03 energy without entropy= -0.499348106685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7610655E-02 (-0.7598788E-02) number of electron 319.9999970 magnetization augmentation part 24.2705948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 0.7233 free energy = -0.499364670108E+03 energy without entropy= -0.499349204317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9976842E-03 (-0.4077836E-03) number of electron 319.9999970 magnetization augmentation part 24.3035834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 1.0355 0.3266 free energy = -0.499365667792E+03 energy without entropy= -0.499362226744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2206350E-02 (-0.1481844E-03) number of electron 319.9999970 magnetization augmentation part 24.2888509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 2.0184 0.9504 0.3284 free energy = -0.499363461442E+03 energy without entropy= -0.499353839382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2562829E-03 (-0.1861291E-03) number of electron 319.9999970 magnetization augmentation part 24.2798783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 2.1478 0.9421 0.3994 0.3994 free energy = -0.499363717725E+03 energy without entropy= -0.499350626778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2146450E-03 (-0.2610479E-03) number of electron 319.9999970 magnetization augmentation part 24.2849321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 2.1961 0.9368 0.9368 0.3267 0.2948 free energy = -0.499363503080E+03 energy without entropy= -0.499352057396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3943565E-04 (-0.3530689E-04) number of electron 319.9999970 magnetization augmentation part 24.2894252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0252 2.3186 1.2298 1.2298 0.7383 0.3445 0.2900 free energy = -0.499363463645E+03 energy without entropy= -0.499353808611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2284944E-04 (-0.4328332E-05) number of electron 319.9999970 magnetization augmentation part 24.2861387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 2.4090 1.3295 1.3295 0.7995 0.6294 0.3483 0.2892 free energy = -0.499363440795E+03 energy without entropy= -0.499352522240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2293069E-05 (-0.6240129E-06) number of electron 319.9999970 magnetization augmentation part 24.2861387 magnetization free energy = -0.499363438502E+03 energy without entropy= -0.499352801781E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5356 2 -41.5357 3 -44.5806 4 -44.5806 5 -99.9105 6 -95.9713 7 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3.81163 4.46416 23.77990 0.005742 -0.027309 0.031433 4.03502 2.93841 18.92607 -0.014564 0.005862 0.013261 ----------------------------------------------------------------------------------- total drift: -0.113875 0.097459 0.011830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6314103042 eV energy without entropy= -504.6207735827 energy(sigma->0) = -504.62609194 d Force = 0.1941916E-02[ 0.325E-03, 0.356E-02] d Energy = 0.1889058E-02 0.529E-04 d Force = 0.7893945E+01[ 0.794E+01, 0.785E+01] d Ewald = 0.7893976E+01-0.310E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5714852E-03 (-0.9257123E-01) number of electron 319.9999971 magnetization augmentation part 24.2862334 magnetization free energy = -0.499362869310E+03 energy without entropy= -0.499352165827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1766791E-02 (-0.1973083E-02) number of electron 319.9999971 magnetization augmentation part 24.2894072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 0.9337 free energy = -0.499364636101E+03 energy without entropy= -0.499354970799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1574084E-05 (-0.4728373E-04) number of electron 319.9999971 magnetization augmentation part 24.2820537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8137 1.0018 0.6255 free energy = -0.499364634527E+03 energy without entropy= -0.499352340704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1458920E-04 (-0.2714290E-04) number of electron 319.9999971 magnetization augmentation part 24.2927263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 1.9172 1.0049 0.2641 free energy = -0.499364649116E+03 energy without entropy= -0.499356337982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1540784E-03 (-0.1972756E-04) number of electron 319.9999971 magnetization augmentation part 24.2877374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 2.2713 0.9993 0.9993 0.2645 free energy = -0.499364495038E+03 energy without entropy= -0.499354204772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3848130E-05 (-0.5790285E-05) number of electron 319.9999971 magnetization augmentation part 24.2877374 magnetization free energy = -0.499364498886E+03 energy without entropy= -0.499354038450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5407 2 -41.5407 3 -44.5825 4 -44.5825 5 -99.9139 6 -95.9716 7 -99.9139 8 -95.9719 9 -79.7064 10 -75.6462 11 -79.7064 12 -75.6456 13 -79.9266 14 -75.2605 15 -79.9266 16 -75.2614 17 -79.2520 18 -76.1074 19 -79.2520 20 -76.1074 21 -79.5835 22 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----------------------------------------------------------------------------------- total drift: -0.106587 0.108815 -0.006821 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6335031458 eV energy without entropy= -504.6230427101 energy(sigma->0) = -504.62827293 d Force = 0.2029984E-02[ 0.137E-02, 0.269E-02] d Energy = 0.2092842E-02-0.629E-04 d Force = 0.3558788E+01[ 0.357E+01, 0.355E+01] d Ewald = 0.3558788E+01 0.500E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002093 1 .order -0.002030 -0.002693 -0.001367 (g-gl).g = 0.846E-02 g.g = 0.968E-02 gl.gl = 0.822E-02 g(Force) = 0.968E-02 g(Stress)= 0.000E+00 ortho = 0.575E-03 gamma = 1.02991 trial = 0.26213 opt step = 0.44436 (harmonic = 0.53218) maximal distance =0.00532470 next E = -504.633999 (d E = -0.00259) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8743105E-03 (-0.4472096E-01) number of electron 319.9999972 magnetization augmentation part 24.2869536 magnetization free energy = -0.499363620727E+03 energy without entropy= -0.499353168678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8650218E-03 (-0.9627659E-03) number of electron 319.9999972 magnetization augmentation part 24.2886232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 0.9503 free energy = -0.499364485749E+03 energy without entropy= -0.499354565533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1571974E-04 (-0.2648750E-04) number of electron 319.9999972 magnetization augmentation part 24.2848835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 1.0308 0.7908 free energy = -0.499364470029E+03 energy without entropy= -0.499353173780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5248137E-04 (-0.2599199E-04) number of electron 319.9999972 magnetization augmentation part 24.2918527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 1.9406 1.0031 0.2766 free energy = -0.499364522511E+03 energy without entropy= -0.499355860523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8985207E-04 (-0.9881206E-05) number of electron 319.9999972 magnetization augmentation part 24.2874179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 2.1496 0.9431 0.6877 0.2735 free energy = -0.499364432659E+03 energy without entropy= -0.499354046073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1830693E-05 (-0.2116306E-04) number of electron 319.9999972 magnetization augmentation part 24.2879310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 2.4055 1.0263 1.0263 0.2725 0.3366 free energy = -0.499364434489E+03 energy without entropy= -0.499354232386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4669913E-05 (-0.4141414E-05) number of electron 319.9999972 magnetization augmentation part 24.2879310 magnetization free energy = -0.499364429819E+03 energy without entropy= -0.499354096213E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5446 2 -41.5446 3 -44.5840 4 -44.5840 5 -99.9169 6 -95.9715 7 -99.9169 8 -95.9715 9 -79.7105 10 -75.6479 11 -79.7105 12 -75.6481 13 -79.9264 14 -75.2623 15 -79.9264 16 -75.2621 17 -79.2598 18 -76.1110 19 -79.2598 20 -76.1110 21 -79.5845 22 -75.9062 23 -79.5845 24 -75.9061 25 -78.3931 26 -77.0198 27 -78.3931 28 -77.0198 29 -78.5707 30 -76.5345 31 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6341436639 eV energy without entropy= -504.6238100572 energy(sigma->0) = -504.62897686 d Force = 0.6373647E-03[ 0.325E-03, 0.950E-03] d Energy = 0.6405181E-03-0.315E-05 d Force = 0.2483495E+01[ 0.249E+01, 0.248E+01] d Ewald = 0.2483494E+01 0.817E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5201015E-02 (-0.1787772E+00) number of electron 319.9999974 magnetization augmentation part 24.2867548 magnetization free energy = -0.499359233474E+03 energy without entropy= -0.499348893387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3397955E-02 (-0.3808760E-02) number of electron 319.9999974 magnetization augmentation part 24.2896494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 0.9521 free energy = -0.499362631429E+03 energy without entropy= -0.499353151782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1254870E-03 (-0.7825673E-04) number of electron 319.9999974 magnetization augmentation part 24.2837898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 1.0164 1.0164 free energy = -0.499362505942E+03 energy without entropy= -0.499350908115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3072560E-03 (-0.5644367E-04) number of electron 319.9999973 magnetization augmentation part 24.2967095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 1.9276 1.0142 0.2933 free energy = -0.499362813198E+03 energy without entropy= -0.499356214487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4238536E-03 (-0.3927530E-04) number of electron 319.9999974 magnetization augmentation part 24.2885077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1446 2.2816 1.0003 1.0003 0.2962 free energy = -0.499362389345E+03 energy without entropy= -0.499352544868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6997048E-05 (-0.1386634E-04) number of electron 319.9999974 magnetization augmentation part 24.2876892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0838 2.4484 1.0166 1.0166 0.2993 0.6383 free energy = -0.499362396342E+03 energy without entropy= -0.499352166518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2015186E-06 (-0.3763870E-05) number of electron 319.9999974 magnetization augmentation part 24.2876892 magnetization free energy = -0.499362396140E+03 energy without entropy= -0.499352237199E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- -0.17846 -0.09777 15.11975 0.029133 -0.019744 -0.022960 3.42677 4.85253 15.11975 0.029133 -0.019744 -0.022960 6.93646 9.11047 21.19616 -0.011964 0.000283 -0.000476 3.33122 4.16017 21.19616 -0.011964 0.000283 -0.000476 3.18445 8.15876 18.92518 -0.014017 -0.080255 0.143034 3.83827 1.58229 12.61578 0.121284 0.071081 0.011284 6.78968 3.20846 18.92518 -0.014017 -0.080255 0.143034 0.23304 6.53259 12.61578 0.121284 0.071081 0.011284 0.82454 2.40370 18.72355 -0.043571 0.065937 -0.005997 6.36404 7.50525 12.35381 -0.024023 0.008200 -0.019929 4.42978 7.35399 18.72355 -0.043571 0.065937 -0.005997 2.75881 2.55495 12.35381 -0.024023 0.008200 -0.019929 3.27199 8.77391 20.35524 0.034253 0.009892 -0.008331 3.89438 0.46850 11.70276 -0.028828 -0.012415 -0.003333 6.87722 3.82362 20.35524 0.034253 0.009892 -0.008331 0.28914 5.41879 11.70276 -0.028828 -0.012415 -0.003333 3.05541 9.24204 17.98020 0.029773 0.057936 -0.094318 3.60740 1.01142 14.06617 0.001331 -0.005376 0.001522 6.66065 4.29174 17.98020 0.029773 0.057936 -0.094318 0.00217 5.96171 14.06617 0.001331 -0.005376 0.001522 2.02333 7.23471 18.93487 -0.011950 -0.051410 -0.011985 5.16014 2.32423 12.69991 -0.092837 -0.049877 -0.010968 5.62857 2.28442 18.93487 -0.011950 -0.051410 -0.011985 1.55491 7.27452 12.69991 -0.092837 -0.049877 -0.010968 1.23142 0.72550 16.43971 -0.036651 0.042969 0.000857 5.39642 8.86370 14.27063 0.002071 -0.010530 0.005715 4.83665 5.67579 16.43971 -0.036651 0.042969 0.000857 1.79119 3.91341 14.27063 0.002071 -0.010530 0.005715 1.98270 5.10755 16.74997 0.049368 -0.116793 0.027076 4.85363 4.70767 13.76142 0.011348 0.066051 0.052264 5.58793 0.15726 16.74997 0.049368 -0.116793 0.027076 1.24840 9.65796 13.76142 0.011348 0.066051 0.052264 0.53749 7.79212 15.85391 -0.086996 -0.062513 -0.017794 6.64377 1.93974 14.69588 0.094257 -0.004419 0.078707 4.14272 2.84182 15.85391 -0.086996 -0.062513 -0.017794 3.03853 6.89004 14.69588 0.094257 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0.008251 1.22982 6.96367 21.68998 -0.002677 -0.024973 -0.015224 4.63720 6.14612 19.78411 -0.009113 0.004491 0.008251 4.83506 2.01338 21.68998 -0.002677 -0.024973 -0.015224 2.03743 0.08021 20.36904 -0.024909 0.038561 0.022248 2.11846 8.19959 21.42188 0.030366 -0.005569 -0.005511 5.64267 5.03050 20.36904 -0.024909 0.038561 0.022248 5.72370 3.24929 21.42188 0.030366 -0.005569 -0.005511 0.92761 4.85043 20.55047 -0.006936 -0.003351 0.011362 1.09521 3.15306 22.24226 -0.029154 0.023217 -0.036881 4.53284 -0.09986 20.55047 -0.006936 -0.003351 0.011362 4.70045 8.10335 22.24226 -0.029154 0.023217 -0.036881 1.87769 6.02769 19.98131 0.008199 -0.011284 0.018468 1.76587 1.93994 21.56525 0.022139 -0.003358 0.002245 5.48292 1.07739 19.98131 0.008199 -0.011284 0.018468 5.37110 6.89023 21.56525 0.022139 -0.003358 0.002245 2.66009 5.50677 23.53644 0.056068 -0.015344 -0.023955 2.42276 3.10594 18.89951 0.002594 -0.012403 -0.006679 6.26533 0.55647 23.53644 0.056068 -0.015344 -0.023955 6.02799 8.05623 18.89951 0.002594 -0.012403 -0.006679 0.20416 -0.48163 23.78190 -0.017203 0.015054 -0.017882 0.43058 7.89150 18.92613 0.033550 -0.016325 -0.025960 3.80939 4.46867 23.78190 -0.017203 0.015054 -0.017882 4.03581 2.94120 18.92613 0.033550 -0.016325 -0.025960 ----------------------------------------------------------------------------------- total drift: -0.102519 0.084767 -0.009767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6335073320 eV energy without entropy= -504.6233483906 energy(sigma->0) = -504.62842786 d Force =-0.6409315E-03[-0.193E-02, 0.649E-03] d Energy =-0.6363319E-03-0.460E-05 d Force = 0.4990296E+01[ 0.501E+01, 0.497E+01] d Ewald = 0.4990296E+01 0.902E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2660616E-04 (-0.1000521E+00) number of electron 319.9999972 magnetization augmentation part 24.2886611 magnetization free energy = -0.499362422948E+03 energy without entropy= -0.499352305986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1874891E-02 (-0.2137695E-02) number of electron 319.9999972 magnetization augmentation part 24.2874017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 0.9522 free energy = -0.499364297839E+03 energy without entropy= -0.499353764168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1005771E-03 (-0.4593479E-04) number of electron 319.9999972 magnetization augmentation part 24.2896161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 1.1221 1.2164 free energy = -0.499364197262E+03 energy without entropy= -0.499354595283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2010072E-03 (-0.4519530E-04) number of electron 319.9999972 magnetization augmentation part 24.2800495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 1.8497 1.0340 0.2797 free energy = -0.499364398269E+03 energy without entropy= -0.499351461558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2349625E-03 (-0.2931289E-04) number of electron 319.9999972 magnetization augmentation part 24.2890834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.2496 0.9891 0.9891 0.2439 free energy = -0.499364163307E+03 energy without entropy= -0.499354416068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3666319E-06 (-0.9186613E-05) number of electron 319.9999972 magnetization augmentation part 24.2890834 magnetization free energy = -0.499364162940E+03 energy without entropy= -0.499353859370E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5466 2 -41.5467 3 -44.5851 4 -44.5851 5 -99.9195 6 -95.9712 7 -99.9195 8 -95.9701 9 -79.7132 10 -75.6478 11 -79.7132 12 -75.6504 13 -79.9267 14 -75.2639 15 -79.9267 16 -75.2601 17 -79.2649 18 -76.1115 19 -79.2649 20 -76.1113 21 -79.5865 22 -75.9032 23 -79.5865 24 -75.9007 25 -78.3961 26 -77.0197 27 -78.3961 28 -77.0198 29 -78.5729 30 -76.5334 31 -78.5729 32 -76.5332 33 -77.5086 34 -77.2869 35 -77.5086 36 -77.2868 37 -80.6566 38 -80.6500 39 -80.6566 40 -80.6500 41 -80.5360 42 -80.8435 43 -80.5360 44 -80.8435 45 -81.7410 46 -79.8624 47 -81.7410 48 -79.8624 49 -42.3205 50 -39.4691 51 -42.3204 52 -39.4695 53 -42.1621 54 -40.2572 55 -42.1621 56 -40.2571 57 -42.3826 58 -39.7898 59 -42.3826 60 -39.7898 61 -42.2117 62 -39.6863 63 -42.2117 64 -39.6858 65 -41.2529 66 -39.5904 67 -41.2530 68 -39.5900 69 -40.1021 70 -41.0161 71 -40.1022 72 -41.0161 73 -43.5066 74 -44.1738 75 -43.5066 76 -44.1738 77 -43.9229 78 -43.8691 79 -43.9229 80 -43.8691 81 -43.6166 82 -44.9091 83 -43.6166 84 -44.9091 85 -43.4236 86 -43.9090 87 -43.4236 88 -43.9090 89 -45.6129 90 -43.2338 91 -45.6129 92 -43.2338 93 -45.4987 94 -43.1544 95 -45.4987 96 -43.1544 E-fermi : -1.7975 XC(G=0): 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73323 -6.69063 -5.88115 0.03447 0.09954 -0.04752 ------------------------------------------------------------------------------------- Total 2.48185 -2.14975 -2.55682 0.17553 0.57501 0.14602 in kB 2.14234 -1.85567 -2.20705 0.15152 0.49635 0.12604 external pressure = -0.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.01306 21.68994 -0.004381 0.000310 -0.010004 2.03630 0.08128 20.36773 -0.004929 0.024036 0.013506 2.11896 8.19966 21.42125 0.005941 -0.008408 0.005550 5.64154 5.03158 20.36773 -0.004929 0.024036 0.013506 5.72419 3.24936 21.42125 0.005941 -0.008408 0.005550 0.92719 4.85009 20.55023 -0.013244 -0.006017 0.006424 1.09733 3.14989 22.25034 -0.021969 0.017720 -0.038196 4.53243 -0.10021 20.55023 -0.013244 -0.006017 0.006424 4.70256 8.10018 22.25034 -0.021969 0.017720 -0.038196 1.87742 6.02693 19.98114 0.006611 -0.000434 0.000311 1.76532 1.93935 21.56454 0.017872 -0.011606 -0.001812 5.48266 1.07664 19.98114 0.006611 -0.000434 0.000311 5.37055 6.88965 21.56454 0.017872 -0.011606 -0.001812 2.66154 5.50577 23.53725 0.026253 -0.000358 -0.004755 2.42231 3.10651 18.89880 0.012892 -0.009828 0.001447 6.26678 0.55547 23.53725 0.026253 -0.000358 -0.004755 6.02754 8.05680 18.89880 0.012892 -0.009828 0.001447 0.20491 -0.48315 23.78123 -0.009253 0.000284 -0.000692 0.43031 7.89055 18.92611 0.017158 -0.009099 -0.012556 3.81015 4.46715 23.78123 -0.009253 0.000284 -0.000692 4.03555 2.94026 18.92611 0.017158 -0.009099 -0.012556 ----------------------------------------------------------------------------------- total drift: -0.123997 0.117482 -0.014277 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6342311848 eV energy without entropy= -504.6239276145 energy(sigma->0) = -504.62907940 d Force = 0.7270639E-03[ 0.891E-05, 0.145E-02] d Energy = 0.7238528E-03 0.321E-05 d Force =-0.3737608E+01[-0.373E+01,-0.375E+01] d Ewald =-0.3737608E+01 0.289E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1153687E-02 (-0.9966825E-01) number of electron 319.9999973 magnetization augmentation part 24.2847585 magnetization free energy = -0.499363009620E+03 energy without entropy= -0.499352434116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1986483E-02 (-0.2131699E-02) number of electron 319.9999973 magnetization augmentation part 24.2900475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 0.9449 free energy = -0.499364996103E+03 energy without entropy= -0.499356074016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1214970E-03 (-0.7217147E-04) number of electron 319.9999973 magnetization augmentation part 24.2784313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7664 1.0862 0.4465 free energy = -0.499365117600E+03 energy without entropy= -0.499352056355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1845824E-03 (-0.5105146E-04) number of electron 319.9999973 magnetization augmentation part 24.2915214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0552 1.9070 1.0011 0.2576 free energy = -0.499364933018E+03 energy without entropy= -0.499356701792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1168919E-03 (-0.2407929E-04) number of electron 319.9999973 magnetization augmentation part 24.2869607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 2.0945 0.8980 0.8160 0.2588 free energy = -0.499364816126E+03 energy without entropy= -0.499354783198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4188805E-05 (-0.3376731E-04) number of electron 319.9999973 magnetization augmentation part 24.2870793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 2.2849 1.0524 1.0524 0.2584 0.3555 free energy = -0.499364820314E+03 energy without entropy= -0.499354795927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8546034E-05 (-0.8352864E-05) number of electron 319.9999973 magnetization augmentation part 24.2870793 magnetization free energy = -0.499364811768E+03 energy without entropy= -0.499354605801E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5511 2 -41.5511 3 -44.5890 4 -44.5890 5 -99.9220 6 -95.9727 7 -99.9220 8 -95.9728 9 -79.7191 10 -75.6491 11 -79.7191 12 -75.6493 13 -79.9346 14 -75.2556 15 -79.9346 16 -75.2555 17 -79.2554 18 -76.1143 19 -79.2554 20 -76.1142 21 -79.5923 22 -75.9060 23 -79.5923 24 -75.9059 25 -78.3979 26 -77.0173 27 -78.3979 28 -77.0173 29 -78.5695 30 -76.5346 31 -78.5695 32 -76.5346 33 -77.5153 34 -77.2845 35 -77.5153 36 -77.2845 37 -80.6629 38 -80.6559 39 -80.6629 40 -80.6559 41 -80.5349 42 -80.8433 43 -80.5349 44 -80.8433 45 -81.7421 46 -79.8651 47 -81.7421 48 -79.8651 49 -42.3244 50 -39.4550 51 -42.3244 52 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0.442E+01 -.630E+01 0.251E+01 0.390E+01 0.570E-04 0.679E-04 -.277E-03 ----------------------------------------------------------------------------------------------- 0.168E+02 0.491E+02 0.112E+03 -.483E-12 -.259E-12 0.398E-11 -.169E+02 -.490E+02 -.112E+03 0.101E-01 -.866E-03 -.935E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17813 -0.09805 15.11955 0.022150 -0.017140 -0.016960 3.42711 4.85225 15.11955 0.022150 -0.017140 -0.016960 6.93632 9.11051 21.19628 -0.011808 0.000373 -0.001769 3.33108 4.16022 21.19628 -0.011808 0.000373 -0.001769 3.18427 8.15805 18.92650 -0.023319 0.030021 0.022210 3.83903 1.58286 12.61618 0.037192 -0.003108 -0.028629 6.78951 3.20775 18.92650 -0.023319 0.030021 0.022210 0.23379 6.53316 12.61618 0.037192 -0.003108 -0.028629 0.82412 2.40446 18.72352 -0.021704 0.039501 0.002147 6.36376 7.50537 12.35351 0.000089 -0.001296 -0.010751 4.42936 7.35475 18.72352 -0.021704 0.039501 0.002147 2.75852 2.55507 12.35351 0.000089 -0.001296 -0.010751 3.27236 8.77397 20.35528 0.025274 0.007410 0.011800 3.89400 0.46816 11.70251 -0.023238 0.030593 0.029879 6.87760 3.82367 20.35528 0.025274 0.007410 0.011800 0.28876 5.41845 11.70251 -0.023238 0.030593 0.029879 3.05588 9.24253 17.97936 0.027078 -0.023526 -0.013146 3.60747 1.01142 14.06616 0.008744 -0.000531 -0.005561 6.66112 4.29223 17.97936 0.027078 -0.023526 -0.013146 0.00224 5.96171 14.06616 0.008744 -0.000531 -0.005561 2.02326 7.23414 18.93487 -0.015300 -0.048812 -0.001475 5.15955 2.32394 12.69986 -0.039265 -0.019042 -0.001366 5.62850 2.28384 18.93487 -0.015300 -0.048812 -0.001475 1.55431 7.27424 12.69986 -0.039265 -0.019042 -0.001366 1.23114 0.72577 16.43970 -0.010498 0.009084 -0.006700 5.39634 8.86358 14.27083 0.004880 -0.012530 -0.004910 4.83638 5.67606 16.43970 -0.010498 0.009084 -0.006700 1.79110 3.91328 14.27083 0.004880 -0.012530 -0.004910 1.98282 5.10677 16.75031 0.019378 -0.031053 0.021561 4.85405 4.70838 13.76195 -0.018338 -0.003088 0.014573 5.58805 0.15648 16.75031 0.019378 -0.031053 0.021561 1.24882 9.65868 13.76195 -0.018338 -0.003088 0.014573 0.53675 7.79119 15.85355 -0.021768 -0.016043 0.000794 6.64476 1.93966 14.69666 0.018413 -0.019255 0.039968 4.14198 2.84090 15.85355 -0.021768 -0.016043 0.000794 3.03953 6.88995 14.69666 0.018413 -0.019255 0.039968 1.21561 0.60833 20.59004 0.022070 -0.021348 -0.011038 1.30761 7.91814 21.94300 -0.033444 0.029173 0.005474 4.82085 5.55863 20.59004 0.022070 -0.021348 -0.011038 4.91284 2.96785 21.94300 -0.033444 0.029173 0.005474 1.72561 5.42306 20.78442 -0.014765 0.013164 -0.019701 1.97657 2.77365 22.08090 -0.010230 -0.007901 -0.018212 5.33085 0.47277 20.78442 -0.014765 0.013164 -0.019701 5.58181 7.72394 22.08090 -0.010230 -0.007901 -0.018212 3.43520 5.08477 23.12616 -0.001492 0.006069 0.051114 3.24408 3.26216 19.42356 0.012506 0.011393 0.021537 7.04044 0.13448 23.12616 -0.001492 0.006069 0.051114 6.84931 8.21245 19.42356 0.012506 0.011393 0.021537 0.96824 1.37401 17.11930 0.015681 -0.020597 -0.003775 5.71581 8.34578 13.43207 0.001617 -0.004877 0.009745 4.57348 6.32430 17.11930 0.015681 -0.020597 -0.003775 2.11058 3.39548 13.43207 0.001617 -0.004877 0.009745 1.90617 0.15547 16.85738 -0.002507 -0.003838 0.016252 4.71274 9.54466 14.00531 -0.006801 -0.004156 0.001871 5.51141 5.10577 16.85738 -0.002507 -0.003838 0.016252 1.10751 4.59437 14.00531 -0.006801 -0.004156 0.001871 1.27046 4.51105 16.45050 -0.017466 -0.015215 -0.021210 5.72505 5.18953 13.84188 0.013909 0.021881 0.003266 4.87570 9.46134 16.45050 -0.017466 -0.015215 -0.021210 2.11982 0.23924 13.84188 0.013909 0.021881 0.003266 1.57783 5.99845 16.68673 -0.019993 0.051923 -0.016185 4.97931 3.91730 13.16297 -0.009434 -0.003622 0.001476 5.18307 1.04816 16.68673 -0.019993 0.051923 -0.016185 1.37408 8.86760 13.16297 -0.009434 -0.003622 0.001476 1.47114 7.83394 15.53552 0.012638 0.012804 -0.009571 6.06948 2.04667 13.82648 -0.003442 -0.004689 -0.019803 5.07638 2.88365 15.53552 0.012638 0.012804 -0.009571 2.46425 6.99697 13.82648 -0.003442 -0.004689 -0.019803 0.17265 7.08979 15.18904 0.013711 0.009405 0.001864 0.26217 2.44055 14.52104 0.005470 -0.001786 -0.004602 3.77788 2.13949 15.18904 0.013711 0.009405 0.001864 3.86741 7.39085 14.52104 0.005470 -0.001786 -0.004602 1.03188 1.19580 19.78414 -0.006562 0.002499 0.008596 1.22976 6.96368 21.68983 -0.002797 -0.020537 -0.013562 4.63712 6.14610 19.78414 -0.006562 0.002499 0.008596 4.83499 2.01339 21.68983 -0.002797 -0.020537 -0.013562 2.03737 0.08056 20.36926 -0.014606 0.032130 0.016677 2.11854 8.19946 21.42198 0.029716 -0.003792 -0.004230 5.64261 5.03085 20.36926 -0.014606 0.032130 0.016677 5.72378 3.24916 21.42198 0.029716 -0.003792 -0.004230 0.92741 4.85035 20.55057 0.003860 0.004725 0.012213 1.09484 3.15338 22.24154 -0.014581 0.015965 -0.039307 4.53265 -0.09995 20.55057 0.003860 0.004725 0.012213 4.70008 8.10367 22.24154 -0.014581 0.015965 -0.039307 1.87779 6.02769 19.98132 0.006457 -0.010815 0.015071 1.76615 1.93977 21.56523 0.022171 0.001357 0.004923 5.48303 1.07740 19.98132 0.006457 -0.010815 0.015071 5.37138 6.89007 21.56523 0.022171 0.001357 0.004923 2.66047 5.50678 23.53636 0.023091 0.001656 -0.004141 2.42296 3.10578 18.89954 -0.005384 -0.011962 -0.012007 6.26571 0.55648 23.53636 0.023091 0.001656 -0.004141 6.02820 8.05607 18.89954 -0.005384 -0.011962 -0.012007 0.20401 -0.48160 23.78191 -0.014771 0.009475 -0.008976 0.43084 7.89137 18.92594 0.017421 -0.010043 -0.015426 3.80924 4.46870 23.78191 -0.014771 0.009475 -0.008976 4.03608 2.94108 18.92594 0.017421 -0.010043 -0.015426 ----------------------------------------------------------------------------------- total drift: -0.092919 0.088743 -0.017968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6358630572 eV energy without entropy= -504.6256570898 energy(sigma->0) = -504.63076007 d Force = 0.1642565E-02[ 0.953E-03, 0.233E-02] d Energy = 0.1631872E-02 0.107E-04 d Force = 0.4698913E+01[ 0.471E+01, 0.469E+01] d Ewald = 0.4698923E+01-0.980E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001632 1 .order -0.001643 -0.002332 -0.000953 (g-gl).g = 0.847E-02 g.g = 0.739E-02 gl.gl = 0.968E-02 g(Force) = 0.739E-02 g(Stress)= 0.000E+00 ortho =-0.327E-04 gamma = 0.87490 trial = 0.31692 opt step = 0.53593 (harmonic = 0.53593) maximal distance =0.00590870 next E = -504.636203 (d E = -0.00197) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1234150E-02 (-0.4758576E-01) number of electron 319.9999975 magnetization augmentation part 24.2845277 magnetization free energy = -0.499363586165E+03 energy without entropy= -0.499353146031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9753846E-03 (-0.1023602E-02) number of electron 319.9999975 magnetization augmentation part 24.2887012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.499364561549E+03 energy without entropy= -0.499355471987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.9563361E-04 (-0.3148014E-04) number of electron 319.9999975 magnetization augmentation part 24.2795456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 1.0896 0.4123 free energy = -0.499364657183E+03 energy without entropy= -0.499352250116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1343171E-03 (-0.1934330E-04) number of electron 319.9999975 magnetization augmentation part 24.2891505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 1.9608 0.9958 0.2575 free energy = -0.499364522866E+03 energy without entropy= -0.499355668316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4819698E-04 (-0.1103146E-04) number of electron 319.9999975 magnetization augmentation part 24.2861224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 2.2441 1.0209 1.0209 0.2574 free energy = -0.499364474669E+03 energy without entropy= -0.499354424473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1811975E-05 (-0.2660150E-05) number of electron 319.9999975 magnetization augmentation part 24.2861224 magnetization free energy = -0.499364476481E+03 energy without entropy= -0.499354364187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5543 2 -41.5543 3 -44.5924 4 -44.5924 5 -99.9246 6 -95.9740 7 -99.9246 8 -95.9743 9 -79.7240 10 -75.6503 11 -79.7240 12 -75.6497 13 -79.9403 14 -75.2507 15 -79.9403 16 -75.2516 17 -79.2499 18 -76.1151 19 -79.2499 20 -76.1152 21 -79.5977 22 -75.9097 23 -79.5977 24 -75.9103 25 -78.3998 26 -77.0156 27 -78.3998 28 -77.0156 29 -78.5677 30 -76.5356 31 -78.5677 32 -76.5357 33 -77.5202 34 -77.2829 35 -77.5202 36 -77.2829 37 -80.6680 38 -80.6605 39 -80.6680 40 -80.6605 41 -80.5349 42 -80.8433 43 -80.5349 44 -80.8433 45 -81.7427 46 -79.8678 47 -81.7427 48 -79.8678 49 -42.3279 50 -39.4458 51 -42.3279 52 -39.4457 53 -42.1623 54 -40.2628 55 -42.1623 56 -40.2628 57 -42.3856 58 -39.8168 59 -42.3856 60 -39.8167 61 -42.1937 62 -39.6710 63 -42.1937 64 -39.6712 65 -41.2607 66 -39.5808 67 -41.2607 68 -39.5809 69 -40.1324 70 -41.0238 71 -40.1324 72 -41.0238 73 -43.5194 74 -44.1907 75 -43.5194 76 -44.1907 77 -43.9277 78 -43.8947 79 -43.9277 80 -43.8947 81 -43.6115 82 -44.8992 83 -43.6115 84 -44.8992 85 -43.4149 86 -43.9057 87 -43.4149 88 -43.9057 89 -45.6148 90 -43.2484 91 -45.6148 92 -43.2484 93 -45.4965 94 -43.1638 95 -45.4965 96 -43.1638 E-fermi : -1.7950 XC(G=0): -4.2996 alpha+bet : -3.1374 Fermi energy: -1.7950471058 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3670 2.00000 2 -28.3495 2.00000 3 -26.4297 2.00000 4 -26.4218 2.00000 5 -25.6774 2.00000 6 -25.6252 2.00000 7 -25.4571 2.00000 8 -25.4183 2.00000 9 -25.3027 2.00000 10 -25.1386 2.00000 11 -24.9864 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78831.56597 79041.25148-85611.31202 -342.66342 501.09789 163.39636 Hartree 83598.53327 83874.88114-77936.92274 -147.80776 236.21005 120.70349 E(xc) -1470.03563 -1470.20413 -1473.27932 -0.97923 1.39131 0.30528 Local ************************159190.91445 444.75319 -675.84573 -281.91656 n-local -843.76371 -837.13034 -854.19740 -2.57502 1.81678 0.54240 augment 206.01408 210.39668 219.51181 2.95165 -4.05713 -0.01485 Kinetic 6052.07703 6101.35884 6255.54140 46.79280 -60.06704 -2.85966 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73040 -6.68665 -5.87806 0.03477 0.09401 -0.04447 ------------------------------------------------------------------------------------- Total 2.72361 -2.42840 -2.88324 0.50698 0.64014 0.11199 in kB 2.35103 -2.09620 -2.48882 0.43762 0.55257 0.09667 external pressure = -0.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.379E+02 -.538E+02 0.246E+03 -.342E+01 0.536E+01 -.548E+01 0.149E-03 -.178E-03 -.315E-03 -.326E+02 0.204E+02 -.833E+01 0.389E+02 -.230E+02 0.438E+01 -.631E+01 0.251E+01 0.390E+01 -.845E-05 0.657E-04 0.157E-03 ----------------------------------------------------------------------------------------------- 0.168E+02 0.490E+02 0.113E+03 -.355E-13 0.746E-13 0.130E-11 -.169E+02 -.489E+02 -.113E+03 0.685E-02 -.215E-02 0.479E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17868 -0.09836 15.11972 0.019783 -0.016381 -0.020354 3.42655 4.85194 15.11972 0.019783 -0.016381 -0.020354 6.93672 9.11071 21.19696 -0.013160 -0.000009 -0.005430 3.33148 4.16042 21.19696 -0.013160 -0.000009 -0.005430 3.18528 8.15779 18.92794 -0.029304 0.082569 -0.023143 3.83878 1.58215 12.61698 0.028596 -0.033538 -0.066112 6.79051 3.20749 18.92794 -0.029304 0.082569 -0.023143 0.23355 6.53245 12.61698 0.028596 -0.033538 -0.066112 0.82487 2.40469 18.72384 -0.016973 0.030656 0.005245 6.36309 7.50431 12.35287 0.013315 -0.006046 -0.004554 4.43011 7.35499 18.72384 -0.016973 0.030656 0.005245 2.75786 2.55401 12.35287 0.013315 -0.006046 -0.004554 3.27325 8.77352 20.35658 0.026743 0.011245 0.020315 3.89413 0.46657 11.70305 -0.018951 0.068226 0.063059 6.87849 3.82323 20.35658 0.026743 0.011245 0.020315 0.28890 5.41686 11.70305 -0.018951 0.068226 0.063059 3.05669 9.24366 17.98097 0.028367 -0.059877 0.020606 3.60706 1.01129 14.06673 0.008642 0.000762 -0.008030 6.66192 4.29337 17.98097 0.028367 -0.059877 0.020606 0.00182 5.96158 14.06673 0.008642 0.000762 -0.008030 2.02415 7.23451 18.93601 -0.023670 -0.056988 -0.001843 5.15916 2.32367 12.70036 -0.040784 -0.018486 0.001847 5.62939 2.28422 18.93601 -0.023670 -0.056988 -0.001843 1.55392 7.27396 12.70036 -0.040784 -0.018486 0.001847 1.23034 0.72499 16.44028 -0.009382 0.001697 -0.007883 5.39614 8.86228 14.27032 0.012008 -0.016258 -0.017956 4.83558 5.67529 16.44028 -0.009382 0.001697 -0.007883 1.79091 3.91198 14.27032 0.012008 -0.016258 -0.017956 1.98118 5.10815 16.75008 0.025874 -0.011351 0.018653 4.85442 4.70801 13.76248 -0.049205 -0.039530 -0.000610 5.58641 0.15785 16.75008 0.025874 -0.011351 0.018653 1.24918 9.65831 13.76248 -0.049205 -0.039530 -0.000610 0.53685 7.78989 15.85328 -0.004868 0.008391 0.021499 6.64620 1.93934 14.69623 -0.013237 -0.029548 0.029318 4.14208 2.83959 15.85328 -0.004868 0.008391 0.021499 3.04096 6.88963 14.69623 -0.013237 -0.029548 0.029318 1.21642 0.60848 20.59090 0.030884 -0.028960 -0.018103 1.30823 7.91775 21.94370 -0.053165 0.039540 0.014911 4.82166 5.55877 20.59090 0.030884 -0.028960 -0.018103 4.91347 2.96746 21.94370 -0.053165 0.039540 0.014911 1.72614 5.42330 20.78491 -0.026337 0.014067 -0.033248 1.97574 2.77522 22.08043 -0.019458 -0.022137 -0.022060 5.33137 0.47301 20.78491 -0.026337 0.014067 -0.033248 5.58097 7.72551 22.08043 -0.019458 -0.022137 -0.022060 3.43493 5.08584 23.12616 0.003784 0.001738 0.058063 3.24444 3.26280 19.42316 0.025096 0.017647 0.039027 7.04016 0.13554 23.12616 0.003784 0.001738 0.058063 6.84968 8.21310 19.42316 0.025096 0.017647 0.039027 0.96759 1.37381 17.11920 0.014724 -0.017593 -0.001299 5.71575 8.34464 13.43056 0.000739 -0.000134 0.023545 4.57282 6.32411 17.11920 0.014724 -0.017593 -0.001299 2.11052 3.39435 13.43056 0.000739 -0.000134 0.023545 1.90547 0.15503 16.85835 -0.002635 -0.003316 0.016351 4.71279 9.54325 14.00450 -0.007551 -0.003623 0.003214 5.51070 5.10533 16.85835 -0.002635 -0.003316 0.016351 1.10756 4.59295 14.00450 -0.007551 -0.003623 0.003214 1.26834 4.51330 16.45048 -0.026346 -0.023477 -0.024130 5.72472 5.18860 13.84190 0.040162 0.037695 0.006374 4.87358 9.46360 16.45048 -0.026346 -0.023477 -0.024130 2.11948 0.23831 13.84190 0.040162 0.037695 0.006374 1.57740 6.00058 16.68446 -0.015840 0.040387 -0.014467 4.97930 3.91619 13.16336 -0.011332 0.012517 0.013093 5.18263 1.05029 16.68446 -0.015840 0.040387 -0.014467 1.37407 8.86648 13.16336 -0.011332 0.012517 0.013093 1.47096 7.83446 15.53440 0.008373 0.011299 -0.008267 6.06983 2.04631 13.82618 0.003767 -0.005901 -0.010601 5.07620 2.88416 15.53440 0.008373 0.011299 -0.008267 2.46460 6.99660 13.82618 0.003767 -0.005901 -0.010601 0.17291 7.08960 15.18916 0.003018 -0.010786 -0.015442 0.26298 2.44003 14.51998 0.026163 0.009573 -0.007990 3.77815 2.13931 15.18916 0.003018 -0.010786 -0.015442 3.86821 7.39032 14.51998 0.026163 0.009573 -0.007990 1.03276 1.19463 19.78406 -0.006101 0.003896 0.012596 1.22964 6.96391 21.68976 -0.001522 -0.035101 -0.016175 4.63800 6.14492 19.78406 -0.006101 0.003896 0.012596 4.83488 2.01362 21.68976 -0.001522 -0.035101 -0.016175 2.03811 0.08006 20.37032 -0.020952 0.037439 0.018726 2.11826 8.19932 21.42249 0.046436 -0.000770 -0.011236 5.64335 5.03035 20.37032 -0.020952 0.037439 0.018726 5.72349 3.24902 21.42249 0.046436 -0.000770 -0.011236 0.92756 4.85052 20.55081 0.015827 0.011809 0.015954 1.09313 3.15579 22.23546 -0.006904 0.013292 -0.040494 4.53280 -0.09977 20.55081 0.015827 0.011809 0.015954 4.69836 8.10609 22.23546 -0.006904 0.013292 -0.040494 1.87805 6.02822 19.98145 0.006616 -0.018189 0.025054 1.76672 1.94006 21.56571 0.025319 0.010103 0.009466 5.48328 1.07792 19.98145 0.006616 -0.018189 0.025054 5.37196 6.89035 21.56571 0.025319 0.010103 0.009466 2.65973 5.50747 23.53574 0.021479 0.002685 -0.003923 2.42342 3.10528 18.90006 -0.017609 -0.013734 -0.021435 6.26497 0.55718 23.53574 0.021479 0.002685 -0.003923 6.02865 8.05557 18.90006 -0.017609 -0.013734 -0.021435 0.20338 -0.48053 23.78237 -0.018215 0.015507 -0.014573 0.43121 7.89194 18.92582 0.017787 -0.011007 -0.017561 3.80861 4.46977 23.78237 -0.018215 0.015507 -0.014573 4.03644 2.94164 18.92582 0.017787 -0.011007 -0.017561 ----------------------------------------------------------------------------------- total drift: -0.097210 0.093990 -0.007273 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6361940816 eV energy without entropy= -504.6260817874 energy(sigma->0) = -504.63113793 d Force = 0.3365141E-03[ 0.144E-04, 0.659E-03] d Energy = 0.3310245E-03 0.549E-05 d Force = 0.3256750E+01[ 0.326E+01, 0.325E+01] d Ewald = 0.3256754E+01-0.409E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9139405E-03 (-0.1041900E+00) number of electron 319.9999976 magnetization augmentation part 24.2867337 magnetization free energy = -0.499363560728E+03 energy without entropy= -0.499354534115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2212365E-02 (-0.2193351E-02) number of electron 319.9999976 magnetization augmentation part 24.2776157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 0.8187 free energy = -0.499365773093E+03 energy without entropy= -0.499353506105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3297322E-03 (-0.1105937E-03) number of electron 319.9999976 magnetization augmentation part 24.2951299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 1.1009 0.3420 free energy = -0.499366102826E+03 energy without entropy= -0.499360383033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6325147E-03 (-0.4878456E-04) number of electron 319.9999976 magnetization augmentation part 24.2846228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 1.9861 0.9659 0.3121 free energy = -0.499365470311E+03 energy without entropy= -0.499355412935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2169890E-04 (-0.3835206E-04) number of electron 319.9999976 magnetization augmentation part 24.2847753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 2.0972 0.3174 0.6623 0.9362 free energy = -0.499365492010E+03 energy without entropy= -0.499355341500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5146292E-05 (-0.3573662E-04) number of electron 319.9999976 magnetization augmentation part 24.2852725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0123 2.2299 1.0805 1.0805 0.3199 0.3508 free energy = -0.499365486864E+03 energy without entropy= -0.499355542903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6260711E-05 (-0.7175243E-05) number of electron 319.9999976 magnetization augmentation part 24.2852725 magnetization free energy = -0.499365480603E+03 energy without entropy= -0.499355794548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5545 2 -41.5545 3 -44.5963 4 -44.5963 5 -99.9267 6 -95.9707 7 -99.9267 8 -95.9711 9 -79.7215 10 -75.6405 11 -79.7215 12 -75.6403 13 -79.9473 14 -75.2551 15 -79.9473 16 -75.2552 17 -79.2573 18 -76.1090 19 -79.2573 20 -76.1091 21 -79.5952 22 -75.9120 23 -79.5952 24 -75.9122 25 -78.4020 26 -77.0108 27 -78.4020 28 -77.0107 29 -78.5594 30 -76.5333 31 -78.5594 32 -76.5333 33 -77.5226 34 -77.2772 35 -77.5226 36 -77.2773 37 -80.6746 38 -80.6624 39 -80.6746 40 -80.6624 41 -80.5372 42 -80.8446 43 -80.5372 44 -80.8446 45 -81.7453 46 -79.8655 47 -81.7453 48 -79.8655 49 -42.3335 50 -39.4343 51 -42.3334 52 -39.4343 53 -42.1614 54 -40.2609 55 -42.1614 56 -40.2609 57 -42.3739 58 -39.8105 59 -42.3739 60 -39.8105 61 -42.1676 62 -39.6668 63 -42.1676 64 -39.6668 65 -41.2584 66 -39.5700 67 -41.2584 68 -39.5701 69 -40.1415 70 -41.0163 71 -40.1416 72 -41.0163 73 -43.5247 74 -44.1864 75 -43.5247 76 -44.1864 77 -43.9444 78 -43.8945 79 -43.9444 80 -43.8945 81 -43.6166 82 -44.8946 83 -43.6166 84 -44.8946 85 -43.4172 86 -43.9130 87 -43.4172 88 -43.9130 89 -45.6260 90 -43.2402 91 -45.6260 92 -43.2402 93 -45.5087 94 -43.1592 95 -45.5087 96 -43.1592 E-fermi : -1.7941 XC(G=0): -4.3009 alpha+bet : -3.1374 Fermi energy: -1.7941250377 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3691 2.00000 2 -28.3516 2.00000 3 -26.4384 2.00000 4 -26.4306 2.00000 5 -25.6814 2.00000 6 -25.6292 2.00000 7 -25.4572 2.00000 8 -25.4186 2.00000 9 -25.3091 2.00000 10 -25.1461 2.00000 11 -24.9895 2.00000 12 -24.9844 2.00000 13 -24.5365 2.00000 14 -24.5352 2.00000 15 -24.3768 2.00000 16 -24.3557 2.00000 17 -24.2171 2.00000 18 -24.2025 2.00000 19 -24.1851 2.00000 20 -24.1811 2.00000 21 -24.0101 2.00000 22 -23.8985 2.00000 23 -23.3176 2.00000 24 -23.3009 2.00000 25 -23.1405 2.00000 26 -23.1322 2.00000 27 -22.1687 2.00000 28 -22.1680 2.00000 29 -21.7745 2.00000 30 -21.7701 2.00000 31 -21.5425 2.00000 32 -21.4578 2.00000 33 -21.2114 2.00000 34 -21.1128 2.00000 35 -20.3027 2.00000 36 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-5.0063 2.00000 138 -4.9514 2.00000 139 -4.8216 2.00000 140 -4.6862 2.00000 141 -4.4924 2.00000 142 -4.4226 2.00000 143 -4.3645 2.00000 144 -4.2507 2.00000 145 -4.2020 2.00000 146 -4.1086 2.00000 147 -3.8877 2.00000 148 -3.8573 2.00000 149 -3.7360 2.00000 150 -3.7346 2.00000 151 -3.6379 2.00000 152 -3.6233 2.00000 153 -3.4488 2.00000 154 -3.3603 2.00000 155 -2.4177 2.00000 156 -2.3534 2.00000 157 -2.1757 2.00000 158 -2.0767 2.00000 159 -1.8820 1.98707 160 -1.8496 1.88363 161 -1.7671 0.44393 162 -0.5872 0.00000 163 -0.0665 0.00000 164 0.0564 0.00000 165 0.6554 0.00000 166 1.0221 0.00000 167 1.4471 0.00000 168 1.6220 0.00000 169 1.7633 0.00000 170 1.8499 0.00000 171 2.0118 0.00000 172 2.1522 0.00000 173 2.4369 0.00000 174 2.4619 0.00000 175 2.6671 0.00000 176 2.6810 0.00000 177 2.7901 0.00000 178 2.8787 0.00000 179 2.9217 0.00000 180 3.0379 0.00000 181 3.0430 0.00000 182 3.1626 0.00000 183 3.1935 0.00000 184 3.2309 0.00000 185 3.3064 0.00000 186 3.4709 0.00000 187 3.5221 0.00000 188 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0.223E+03 0.672E+01 -.382E+01 -.335E+01 0.571E-03 -.381E-03 -.428E-03 0.380E+02 0.708E+01 -.655E+01 -.446E+02 -.832E+01 0.235E+01 0.662E+01 0.122E+01 0.415E+01 -.409E-04 -.746E-04 0.275E-02 -.345E+02 0.485E+02 -.241E+03 0.379E+02 -.539E+02 0.247E+03 -.343E+01 0.537E+01 -.550E+01 -.336E-03 0.373E-03 -.631E-03 -.326E+02 0.204E+02 -.824E+01 0.389E+02 -.230E+02 0.430E+01 -.630E+01 0.251E+01 0.389E+01 0.965E-04 0.440E-04 0.280E-02 -.345E+02 0.485E+02 -.241E+03 0.379E+02 -.539E+02 0.247E+03 -.343E+01 0.537E+01 -.550E+01 -.336E-03 0.372E-03 -.631E-03 -.326E+02 0.204E+02 -.824E+01 0.389E+02 -.230E+02 0.430E+01 -.630E+01 0.251E+01 0.389E+01 0.974E-04 0.381E-04 0.279E-02 ----------------------------------------------------------------------------------------------- 0.172E+02 0.489E+02 0.113E+03 0.178E-12 -.281E-12 -.175E-11 -.173E+02 -.488E+02 -.113E+03 -.554E-03 0.529E-03 0.658E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17921 -0.09905 15.11966 0.011046 -0.016403 -0.020043 3.42603 4.85124 15.11966 0.011046 -0.016403 -0.020043 6.93712 9.11101 21.19786 -0.011586 -0.000339 -0.010174 3.33188 4.16072 21.19786 -0.011586 -0.000339 -0.010174 3.18632 8.15862 18.92971 -0.033221 0.019564 -0.013631 3.83884 1.58061 12.61717 -0.024447 0.021630 -0.030507 6.79155 3.20833 18.92971 -0.033221 0.019564 -0.013631 0.23361 6.53091 12.61717 -0.024447 0.021630 -0.030507 0.82573 2.40549 18.72440 -0.014990 0.025644 0.010834 6.36231 7.50266 12.35187 0.032354 -0.021365 -0.003348 4.43096 7.35579 18.72440 -0.014990 0.025644 0.010834 2.75708 2.55237 12.35187 0.032354 -0.021365 -0.003348 3.27496 8.77304 20.35879 0.022943 0.013808 0.022802 3.89405 0.46524 11.70476 -0.011640 0.023259 0.030220 6.88020 3.82274 20.35879 0.022943 0.013808 0.022802 0.28881 5.41553 11.70476 -0.011640 0.023259 0.030220 3.05829 9.24445 17.98365 0.008426 -0.029179 0.003145 3.60658 1.01110 14.06746 0.011011 -0.002603 -0.017075 6.66352 4.29416 17.98365 0.008426 -0.029179 0.003145 0.00134 5.96140 14.06746 0.011011 -0.002603 -0.017075 2.02510 7.23422 18.93765 -0.000496 -0.026432 -0.004321 5.15798 2.32299 12.70112 -0.013306 -0.010285 0.004946 5.63034 2.28392 18.93765 -0.000496 -0.026432 -0.004321 1.55275 7.27329 12.70112 -0.013306 -0.010285 0.004946 1.22902 0.72388 16.44100 0.006484 -0.022277 -0.005687 5.39604 8.86013 14.26931 0.008048 -0.009778 -0.021314 4.83426 5.67417 16.44100 0.006484 -0.022277 -0.005687 1.79080 3.90984 14.26931 0.008048 -0.009778 -0.021314 1.97915 5.10999 16.75000 -0.010735 0.030760 -0.000774 4.85422 4.70688 13.76323 -0.035506 -0.043148 -0.004914 5.58438 0.15970 16.75000 -0.010735 0.030760 -0.000774 1.24899 9.65718 13.76323 -0.035506 -0.043148 -0.004914 0.53692 7.78809 15.85320 0.030180 0.036959 0.040427 6.64811 1.93843 14.69604 -0.029489 -0.020072 -0.001352 4.14215 2.83779 15.85320 0.030180 0.036959 0.040427 3.04287 6.88872 14.69604 -0.029489 -0.020072 -0.001352 1.21807 0.60827 20.59191 0.002491 -0.016155 -0.017705 1.30837 7.91777 21.94495 -0.047296 0.019083 -0.000836 4.82331 5.55856 20.59191 0.002491 -0.016155 -0.017705 4.91361 2.96747 21.94495 -0.047296 0.019083 -0.000836 1.72652 5.42386 20.78514 -0.026164 0.009068 -0.016519 1.97422 2.77719 22.07941 -0.028909 -0.006446 -0.007402 5.33176 0.47357 20.78514 -0.026164 0.009068 -0.016519 5.57946 7.72749 22.07941 -0.028909 -0.006446 -0.007402 3.43458 5.08743 23.12701 0.019575 0.004767 0.013467 3.24535 3.26402 19.42316 0.018587 0.009331 0.022273 7.03981 0.13714 23.12701 0.019575 0.004767 0.013467 6.85059 8.21431 19.42316 0.018587 0.009331 0.022273 0.96685 1.37327 17.11903 0.007229 -0.003225 0.009694 5.71567 8.34297 13.42869 0.005074 -0.001885 0.028456 4.57208 6.32356 17.11903 0.007229 -0.003225 0.009694 2.11044 3.39268 13.42869 0.005074 -0.001885 0.028456 1.90440 0.15434 16.86002 -0.012690 0.005215 0.006787 4.71275 9.54112 14.00335 -0.004225 -0.006320 0.007225 5.50964 5.10464 16.86002 -0.012690 0.005215 0.006787 1.10751 4.59082 14.00335 -0.004225 -0.006320 0.007225 1.26485 4.51627 16.45010 -0.008154 -0.011683 -0.017040 5.72482 5.18779 13.84201 0.029764 0.033884 0.007846 4.87008 9.46657 16.45010 -0.008154 -0.011683 -0.017040 2.11958 0.23749 13.84201 0.029764 0.033884 0.007846 1.57652 6.00431 16.68091 0.008093 -0.013858 -0.009073 4.97912 3.91474 13.16412 -0.014272 0.018942 0.017407 5.18176 1.05401 16.68091 0.008093 -0.013858 -0.009073 1.37389 8.86503 13.16412 -0.014272 0.018942 0.017407 1.47082 7.83539 15.53263 -0.010474 0.008055 -0.001543 6.07039 2.04568 13.82559 0.015729 -0.010980 0.011918 5.07606 2.88509 15.53263 -0.010474 0.008055 -0.001543 2.46516 6.99597 13.82559 0.015729 -0.010980 0.011918 0.17335 7.08917 15.18911 -0.010023 -0.034742 -0.036059 0.26454 2.43939 14.51832 0.026052 0.006690 -0.004051 3.77858 2.13888 15.18911 -0.010023 -0.034742 -0.036059 3.86978 7.38969 14.51832 0.026052 0.006690 -0.004051 1.03397 1.19296 19.78412 -0.004643 0.007536 0.016654 1.22946 6.96373 21.68941 0.000338 -0.013873 -0.008704 4.63920 6.14325 19.78412 -0.004643 0.007536 0.016654 4.83469 2.01343 21.68941 0.000338 -0.013873 -0.008704 2.03889 0.07988 20.37215 0.003431 0.023550 0.011774 2.11852 8.19911 21.42306 0.035738 -0.002375 -0.001595 5.64412 5.03017 20.37215 0.003431 0.023550 0.011774 5.72376 3.24881 21.42306 0.035738 -0.002375 -0.001595 0.92802 4.85096 20.55139 0.016112 0.012637 0.013706 1.09051 3.15954 22.22594 0.006372 0.004573 -0.044504 4.53326 -0.09933 20.55139 0.016112 0.012637 0.013706 4.69574 8.10983 22.22594 0.006372 0.004573 -0.044504 1.87852 6.02872 19.98200 0.009089 -0.010606 0.013308 1.76794 1.94063 21.56655 0.021868 0.003211 0.003191 5.48376 1.07843 19.98200 0.009089 -0.010606 0.013308 5.37317 6.89093 21.56655 0.021868 0.003211 0.003191 2.65896 5.50854 23.53478 -0.000470 0.014182 0.009969 2.42382 3.10433 18.90050 -0.004790 -0.007927 -0.009159 6.26420 0.55824 23.53478 -0.000470 0.014182 0.009969 6.02906 8.05463 18.90050 -0.004790 -0.007927 -0.009159 0.20219 -0.47872 23.78284 -0.007958 -0.003358 0.008853 0.43201 7.89261 18.92539 0.009450 -0.007033 -0.007574 3.80742 4.47157 23.78284 -0.007958 -0.003358 0.008853 4.03725 2.94231 18.92539 0.009450 -0.007033 -0.007574 ----------------------------------------------------------------------------------- total drift: -0.095976 0.099767 -0.008991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6381597499 eV energy without entropy= -504.6284736955 energy(sigma->0) = -504.63331672 d Force = 0.1979677E-02[ 0.138E-02, 0.258E-02] d Energy = 0.1965668E-02 0.140E-04 d Force = 0.4513053E+01[ 0.452E+01, 0.450E+01] d Ewald = 0.4513069E+01-0.155E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001966 1 .order -0.001980 -0.002583 -0.001376 (g-gl).g = 0.776E-02 g.g = 0.837E-02 gl.gl = 0.739E-02 g(Force) = 0.837E-02 g(Stress)= 0.000E+00 ortho = 0.657E-04 gamma = 1.05089 trial = 0.30605 opt step = 0.65516 (harmonic = 0.65516) maximal distance =0.00801096 next E = -504.638959 (d E = -0.00276) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2780289E-02 (-0.1354732E+00) number of electron 319.9999978 magnetization augmentation part 24.2860804 magnetization free energy = -0.499362706574E+03 energy without entropy= -0.499354074867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2845320E-02 (-0.2848893E-02) number of electron 319.9999978 magnetization augmentation part 24.2762506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 0.8328 free energy = -0.499365551894E+03 energy without entropy= -0.499353387782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3777180E-03 (-0.1321715E-03) number of electron 319.9999978 magnetization augmentation part 24.2949763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 1.1062 0.3626 free energy = -0.499365929612E+03 energy without entropy= -0.499360809785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7497777E-03 (-0.6156891E-04) number of electron 319.9999978 magnetization augmentation part 24.2837647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 2.0152 0.9697 0.3264 free energy = -0.499365179834E+03 energy without entropy= -0.499355398865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1429486E-04 (-0.3090373E-04) number of electron 319.9999978 magnetization augmentation part 24.2838998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.1666 1.0436 1.0436 0.3312 free energy = -0.499365194129E+03 energy without entropy= -0.499355258950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2419631E-05 (-0.5115925E-05) number of electron 319.9999978 magnetization augmentation part 24.2838998 magnetization free energy = -0.499365191710E+03 energy without entropy= -0.499355866223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5543 2 -41.5543 3 -44.6003 4 -44.6003 5 -99.9287 6 -95.9671 7 -99.9287 8 -95.9675 9 -79.7185 10 -75.6285 11 -79.7185 12 -75.6276 13 -79.9548 14 -75.2575 15 -79.9548 16 -75.2586 17 -79.2653 18 -76.1019 19 -79.2653 20 -76.1019 21 -79.5923 22 -75.9139 23 -79.5923 24 -75.9146 25 -78.4039 26 -77.0052 27 -78.4039 28 -77.0052 29 -78.5496 30 -76.5305 31 -78.5496 32 -76.5305 33 -77.5254 34 -77.2710 35 -77.5254 36 -77.2710 37 -80.6819 38 -80.6644 39 -80.6819 40 -80.6644 41 -80.5394 42 -80.8461 43 -80.5394 44 -80.8461 45 -81.7488 46 -79.8625 47 -81.7488 48 -79.8625 49 -42.3392 50 -39.4207 51 -42.3392 52 -39.4205 53 -42.1597 54 -40.2582 55 -42.1597 56 -40.2582 57 -42.3598 58 -39.8027 59 -42.3598 60 -39.8026 61 -42.1369 62 -39.6616 63 -42.1369 64 -39.6617 65 -41.2552 66 -39.5575 67 -41.2552 68 -39.5577 69 -40.1514 70 -41.0070 71 -40.1514 72 -41.0070 73 -43.5303 74 -44.1809 75 -43.5303 76 -44.1809 77 -43.9631 78 -43.8938 79 -43.9631 80 -43.8938 81 -43.6220 82 -44.8875 83 -43.6220 84 -44.8875 85 -43.4196 86 -43.9208 87 -43.4196 88 -43.9208 89 -45.6386 90 -43.2300 91 -45.6386 92 -43.2300 93 -45.5228 94 -43.1534 95 -45.5228 96 -43.1534 E-fermi : -1.7925 XC(G=0): -4.3024 alpha+bet : -3.1374 Fermi energy: -1.7924836897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3711 2.00000 2 -28.3535 2.00000 3 -26.4484 2.00000 4 -26.4407 2.00000 5 -25.6853 2.00000 6 -25.6331 2.00000 7 -25.4568 2.00000 8 -25.4185 2.00000 9 -25.3160 2.00000 10 -25.1542 2.00000 11 -24.9926 2.00000 12 -24.9867 2.00000 13 -24.5329 2.00000 14 -24.5319 2.00000 15 -24.3777 2.00000 16 -24.3567 2.00000 17 -24.2136 2.00000 18 -24.2067 2.00000 19 -24.1858 2.00000 20 -24.1782 2.00000 21 -24.0170 2.00000 22 -23.9021 2.00000 23 -23.3016 2.00000 24 -23.2837 2.00000 25 -23.1398 2.00000 26 -23.1328 2.00000 27 -22.1710 2.00000 28 -22.1707 2.00000 29 -21.7668 2.00000 30 -21.7620 2.00000 31 -21.5346 2.00000 32 -21.4508 2.00000 33 -21.2071 2.00000 34 -21.1078 2.00000 35 -20.3025 2.00000 36 -20.2590 2.00000 37 -20.2257 2.00000 38 -20.1868 2.00000 39 -20.0553 2.00000 40 -19.9757 2.00000 41 -14.6963 2.00000 42 -14.3379 2.00000 43 -14.3146 2.00000 44 -14.2698 2.00000 45 -13.7309 2.00000 46 -13.5919 2.00000 47 -13.2728 2.00000 48 -13.2663 2.00000 49 -13.1415 2.00000 50 -12.8930 2.00000 51 -12.8567 2.00000 52 -12.7294 2.00000 53 -12.6516 2.00000 54 -12.5638 2.00000 55 -11.9530 2.00000 56 -11.7670 2.00000 57 -11.5920 2.00000 58 -11.4859 2.00000 59 -11.4778 2.00000 60 -11.3588 2.00000 61 -11.3098 2.00000 62 -11.1002 2.00000 63 -11.0169 2.00000 64 -10.9720 2.00000 65 -10.8116 2.00000 66 -10.7883 2.00000 67 -10.6363 2.00000 68 -10.6065 2.00000 69 -10.4804 2.00000 70 -10.4332 2.00000 71 -10.2842 2.00000 72 -10.1255 2.00000 73 -10.0468 2.00000 74 -9.9942 2.00000 75 -9.9580 2.00000 76 -9.9534 2.00000 77 -9.9220 2.00000 78 -9.7170 2.00000 79 -9.6669 2.00000 80 -9.6562 2.00000 81 -9.6367 2.00000 82 -9.5129 2.00000 83 -9.4986 2.00000 84 -9.3708 2.00000 85 -9.1269 2.00000 86 -8.7566 2.00000 87 -8.6496 2.00000 88 -8.5807 2.00000 89 -8.5300 2.00000 90 -8.4142 2.00000 91 -8.3788 2.00000 92 -8.3268 2.00000 93 -8.3101 2.00000 94 -8.2546 2.00000 95 -8.1312 2.00000 96 -8.1176 2.00000 97 -8.0503 2.00000 98 -8.0083 2.00000 99 -7.9470 2.00000 100 -7.8716 2.00000 101 -7.8432 2.00000 102 -7.8127 2.00000 103 -7.7938 2.00000 104 -7.7284 2.00000 105 -7.7224 2.00000 106 -7.7121 2.00000 107 -7.7015 2.00000 108 -7.6164 2.00000 109 -7.6124 2.00000 110 -7.5635 2.00000 111 -7.5470 2.00000 112 -7.4474 2.00000 113 -7.4217 2.00000 114 -7.2438 2.00000 115 -7.0672 2.00000 116 -6.9086 2.00000 117 -6.7641 2.00000 118 -6.7283 2.00000 119 -6.6922 2.00000 120 -6.6567 2.00000 121 -6.6469 2.00000 122 -6.6398 2.00000 123 -6.4510 2.00000 124 -6.4176 2.00000 125 -6.2385 2.00000 126 -6.1620 2.00000 127 -6.0547 2.00000 128 -6.0320 2.00000 129 -5.9943 2.00000 130 -5.9508 2.00000 131 -5.9171 2.00000 132 -5.8525 2.00000 133 -5.3700 2.00000 134 -5.2937 2.00000 135 -5.2787 2.00000 136 -5.2136 2.00000 137 -5.0077 2.00000 138 -4.9521 2.00000 139 -4.8164 2.00000 140 -4.6819 2.00000 141 -4.4871 2.00000 142 -4.4184 2.00000 143 -4.3601 2.00000 144 -4.2480 2.00000 145 -4.2014 2.00000 146 -4.1031 2.00000 147 -3.8872 2.00000 148 -3.8554 2.00000 149 -3.7353 2.00000 150 -3.7307 2.00000 151 -3.6376 2.00000 152 -3.6205 2.00000 153 -3.4482 2.00000 154 -3.3576 2.00000 155 -2.4125 2.00000 156 -2.3483 2.00000 157 -2.1757 2.00000 158 -2.0756 2.00000 159 -1.8814 1.98805 160 -1.8485 1.88719 161 -1.7641 0.42245 162 -0.5836 0.00000 163 -0.0675 0.00000 164 0.0619 0.00000 165 0.6589 0.00000 166 1.0245 0.00000 167 1.4466 0.00000 168 1.6262 0.00000 169 1.7635 0.00000 170 1.8544 0.00000 171 2.0111 0.00000 172 2.1521 0.00000 173 2.4355 0.00000 174 2.4627 0.00000 175 2.6688 0.00000 176 2.6793 0.00000 177 2.7896 0.00000 178 2.8814 0.00000 179 2.9209 0.00000 180 3.0396 0.00000 181 3.0441 0.00000 182 3.1536 0.00000 183 3.1910 0.00000 184 3.2315 0.00000 185 3.3057 0.00000 186 3.4705 0.00000 187 3.5250 0.00000 188 3.6308 0.00000 189 3.6493 0.00000 190 3.7798 0.00000 191 3.8412 0.00000 192 3.9753 0.00000 193 4.0040 0.00000 194 4.1402 0.00000 195 4.1432 0.00000 196 4.2248 0.00000 197 4.2941 0.00000 198 4.3372 0.00000 199 4.4747 0.00000 200 4.5409 0.00000 201 4.6376 0.00000 202 4.7057 0.00000 203 4.9119 0.00000 204 4.9469 0.00000 205 5.0341 0.00000 206 5.1229 0.00000 207 5.1499 0.00000 208 5.2230 0.00000 209 5.2828 0.00000 210 5.3304 0.00000 211 5.3815 0.00000 212 5.4405 0.00000 213 5.4602 0.00000 214 5.5927 0.00000 215 5.6441 0.00000 216 5.6478 0.00000 217 5.6944 0.00000 218 5.7086 0.00000 219 5.7665 0.00000 220 5.8750 0.00000 221 5.9089 0.00000 222 5.9241 0.00000 223 5.9690 0.00000 224 6.0004 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- 0.177E+02 0.487E+02 0.113E+03 0.320E-12 -.188E-12 0.349E-11 -.178E+02 -.486E+02 -.114E+03 -.267E-02 0.682E-02 0.844E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.17980 -0.09985 15.11960 0.002796 -0.016212 -0.019118 3.42543 4.85045 15.11960 0.002796 -0.016212 -0.019118 6.93757 9.11135 21.19890 -0.009091 0.001491 -0.016082 3.33234 4.16105 21.19890 -0.009091 0.001491 -0.016082 3.18750 8.15958 18.93174 -0.038212 -0.051947 -0.003054 3.83891 1.57886 12.61740 -0.083863 0.085461 0.010948 6.79274 3.20928 18.93174 -0.038212 -0.051947 -0.003054 0.23368 6.52916 12.61740 -0.083863 0.085461 0.010948 0.82670 2.40640 18.72503 -0.010281 0.021003 0.017862 6.36142 7.50079 12.35072 0.053231 -0.042033 -0.002177 4.43194 7.35670 18.72503 -0.010281 0.021003 0.017862 2.75618 2.55049 12.35072 0.053231 -0.042033 -0.002177 3.27691 8.77249 20.36131 0.013430 0.017588 0.027864 3.89395 0.46373 11.70672 -0.004833 -0.029972 -0.010595 6.88214 3.82219 20.36131 0.013430 0.017588 0.027864 0.28872 5.41402 11.70672 -0.004833 -0.029972 -0.010595 3.06011 9.24535 17.98671 -0.009373 0.003899 -0.013897 3.60603 1.01090 14.06829 0.007981 -0.011254 -0.019813 6.66535 4.29505 17.98671 -0.009373 0.003899 -0.013897 0.00079 5.96119 14.06829 0.007981 -0.011254 -0.019813 2.02619 7.23388 18.93953 0.021311 0.005438 -0.008285 5.15664 2.32222 12.70199 0.017627 0.002890 0.003256 5.63142 2.28358 18.93953 0.021311 0.005438 -0.008285 1.55141 7.27252 12.70199 0.017627 0.002890 0.003256 1.22752 0.72261 16.44182 0.029182 -0.050319 -0.004575 5.39592 8.85768 14.26816 0.006796 -0.002593 -0.022628 4.83275 5.67290 16.44182 0.029182 -0.050319 -0.004575 1.79068 3.90739 14.26816 0.006796 -0.002593 -0.022628 1.97684 5.11210 16.74992 -0.056380 0.077510 -0.023875 4.85400 4.70560 13.76410 -0.016936 -0.048135 -0.009050 5.58207 0.16180 16.74992 -0.056380 0.077510 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-0.000005 5.37456 6.89158 21.56751 0.018166 -0.004047 -0.003489 2.65808 5.50975 23.53368 -0.025924 0.027678 0.025907 2.42429 3.10326 18.90101 0.010189 -0.001188 0.004709 6.26332 0.55945 23.53368 -0.025924 0.027678 0.025907 6.02952 8.05355 18.90101 0.010189 -0.001188 0.004709 0.20083 -0.47667 23.78338 0.004026 -0.024744 0.035697 0.43293 7.89337 18.92489 0.000167 -0.002438 0.003772 3.80607 4.47363 23.78338 0.004026 -0.024744 0.035697 4.03816 2.94307 18.92489 0.000167 -0.002438 0.003772 ----------------------------------------------------------------------------------- total drift: -0.118098 0.102500 -0.005630 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6389282346 eV energy without entropy= -504.6296027484 energy(sigma->0) = -504.63426549 d Force = 0.7978356E-03[ 0.257E-04, 0.157E-02] d Energy = 0.7684847E-03 0.294E-04 d Force = 0.5171587E+01[ 0.518E+01, 0.516E+01] d Ewald = 0.5171611E+01-0.234E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8919868E-03 (-0.9486005E-01) number of electron 319.9999980 magnetization augmentation part 24.2850756 magnetization free energy = -0.499364302142E+03 energy without entropy= -0.499355372133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1882768E-02 (-0.1988447E-02) number of electron 319.9999980 magnetization augmentation part 24.2800488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8761 0.8761 free energy = -0.499366184910E+03 energy without entropy= -0.499355463714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1089270E-03 (-0.7064900E-04) number of electron 319.9999980 magnetization augmentation part 24.2909571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 1.0596 0.4458 free energy = -0.499366293837E+03 energy without entropy= -0.499359633946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2402516E-03 (-0.3164093E-04) number of electron 319.9999980 magnetization augmentation part 24.2820329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.0564 0.9540 0.3103 free energy = -0.499366053585E+03 energy without entropy= -0.499355740501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9016003E-05 (-0.3853781E-04) number of electron 319.9999980 magnetization augmentation part 24.2853669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0022 2.1947 0.9285 0.5786 0.3068 free energy = -0.499366044569E+03 energy without entropy= -0.499356906262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1173330E-04 (-0.3076511E-04) number of electron 319.9999980 magnetization augmentation part 24.2848565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 2.3095 1.0892 1.0892 0.3054 0.3916 free energy = -0.499366032836E+03 energy without entropy= -0.499356736655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2877008E-05 (-0.3156162E-05) number of electron 319.9999980 magnetization augmentation part 24.2848565 magnetization free energy = -0.499366029959E+03 energy without entropy= -0.499356679918E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5556 2 -41.5556 3 -44.6027 4 -44.6027 5 -99.9304 6 -95.9654 7 -99.9304 8 -95.9655 9 -79.7169 10 -75.6330 11 -79.7169 12 -75.6329 13 -79.9580 14 -75.2513 15 -79.9580 16 -75.2512 17 -79.2668 18 -76.1029 19 -79.2668 20 -76.1029 21 -79.5975 22 -75.9085 23 -79.5975 24 -75.9086 25 -78.4057 26 -77.0075 27 -78.4057 28 -77.0075 29 -78.5442 30 -76.5293 31 -78.5442 32 -76.5292 33 -77.5236 34 -77.2679 35 -77.5236 36 -77.2679 37 -80.6865 38 -80.6650 39 -80.6865 40 -80.6650 41 -80.5423 42 -80.8462 43 -80.5423 44 -80.8462 45 -81.7490 46 -79.8623 47 -81.7490 48 -79.8623 49 -42.3364 50 -39.4229 51 -42.3364 52 -39.4229 53 -42.1667 54 -40.2614 55 -42.1667 56 -40.2614 57 -42.3522 58 -39.7908 59 -42.3522 60 -39.7908 61 -42.1351 62 -39.6657 63 -42.1351 64 -39.6657 65 -41.2591 66 -39.5558 67 -41.2591 68 -39.5558 69 -40.1393 70 -40.9948 71 -40.1393 72 -40.9948 73 -43.5374 74 -44.1779 75 -43.5374 76 -44.1779 77 -43.9717 78 -43.8876 79 -43.9717 80 -43.8876 81 -43.6303 82 -44.8890 83 -43.6303 84 -44.8890 85 -43.4239 86 -43.9252 87 -43.4240 88 -43.9252 89 -45.6363 90 -43.2239 91 -45.6363 92 -43.2239 93 -45.5245 94 -43.1526 95 -45.5245 96 -43.1526 E-fermi : -1.7901 XC(G=0): -4.3058 alpha+bet : -3.1374 Fermi energy: -1.7901037249 k-point 1 : 0.0000 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----------------------------------------------------------------------------------- total drift: -0.108887 0.115132 -0.004481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6407716419 eV energy without entropy= -504.6314216006 energy(sigma->0) = -504.63609662 d Force = 0.1845213E-02[ 0.145E-02, 0.224E-02] d Energy = 0.1843407E-02 0.181E-05 d Force = 0.3531311E+01[ 0.354E+01, 0.352E+01] d Ewald = 0.3531313E+01-0.192E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001843 1 .order -0.001845 -0.002241 -0.001449 (g-gl).g = 0.109E-01 g.g = 0.104E-01 gl.gl = 0.837E-02 g(Force) = 0.104E-01 g(Stress)= 0.000E+00 ortho = 0.735E-04 gamma = 1.29650 trial = 0.21365 opt step = 0.60440 (harmonic = 0.60440) maximal distance =0.00938542 next E = -504.642099 (d E = -0.00317) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6161571E-02 (-0.3169791E+00) number of electron 319.9999985 magnetization augmentation part 24.2849898 magnetization free energy = -0.499359871265E+03 energy without entropy= -0.499351544871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6187077E-02 (-0.6573508E-02) number of electron 319.9999985 magnetization augmentation part 24.2773365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 free energy = -0.499366058342E+03 energy without entropy= -0.499354956093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1793751E-03 (-0.1674895E-03) number of electron 319.9999985 magnetization augmentation part 24.2937715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 1.0722 0.5319 free energy = -0.499366237717E+03 energy without entropy= -0.499361319939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5549173E-03 (-0.9680680E-04) number of electron 319.9999985 magnetization augmentation part 24.2793045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 2.1112 0.9623 0.3340 free energy = -0.499365682800E+03 energy without entropy= -0.499354833365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9799265E-04 (-0.5866353E-04) number of electron 319.9999985 magnetization augmentation part 24.2860744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 2.2610 1.0476 1.0476 0.3287 free energy = -0.499365584807E+03 energy without entropy= -0.499357159562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1983426E-06 (-0.1114060E-04) number of electron 319.9999985 magnetization augmentation part 24.2840564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 2.4048 0.3265 1.1668 1.1668 0.7580 free energy = -0.499365585006E+03 energy without entropy= -0.499356423423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6153314E-06 (-0.1661506E-05) number of electron 319.9999985 magnetization augmentation part 24.2840564 magnetization free energy = -0.499365584390E+03 energy without entropy= -0.499356664491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5596 2 -41.5596 3 -44.6062 4 -44.6062 5 -99.9333 6 -95.9627 7 -99.9333 8 -95.9630 9 -79.7142 10 -75.6444 11 -79.7142 12 -75.6438 13 -79.9630 14 -75.2407 15 -79.9630 16 -75.2416 17 -79.2701 18 -76.1049 19 -79.2701 20 -76.1049 21 -79.6067 22 -75.9010 23 -79.6067 24 -75.9016 25 -78.4102 26 -77.0134 27 -78.4102 28 -77.0133 29 -78.5355 30 -76.5285 31 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1.08154 3.17319 22.18924 -0.016463 -0.001800 -0.049908 4.53543 -0.09732 20.55386 -0.018553 -0.006472 -0.007941 4.68677 8.12349 22.18924 -0.016463 -0.001800 -0.049908 1.88064 6.03053 19.98406 0.009753 0.005851 -0.020389 1.77297 1.94264 21.56956 0.004351 -0.006517 -0.007212 5.48587 1.08023 19.98406 0.009753 0.005851 -0.020389 5.37821 6.89293 21.56956 0.004351 -0.006517 -0.007212 2.65535 5.51327 23.53197 0.001221 0.012712 0.012439 2.42563 3.10081 18.90228 0.040992 0.013667 0.034467 6.26059 0.56298 23.53197 0.001221 0.012712 0.012439 6.03086 8.05110 18.90228 0.040992 0.013667 0.034467 0.19790 -0.47278 23.78563 0.004175 -0.028151 0.041339 0.43499 7.89501 18.92389 -0.019880 0.006375 0.023280 3.80314 4.47752 23.78563 0.004175 -0.028151 0.041339 4.04022 2.94471 18.92389 -0.019880 0.006375 0.023280 ----------------------------------------------------------------------------------- total drift: -0.065517 0.147033 -0.001936 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6420890602 eV energy without entropy= -504.6331691609 energy(sigma->0) = -504.63762911 d Force = 0.1260853E-02[-0.128E-03, 0.265E-02] d Energy = 0.1317418E-02-0.566E-04 d Force = 0.6506869E+01[ 0.654E+01, 0.648E+01] d Ewald = 0.6506885E+01-0.160E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2018278E-02 (-0.1573245E+00) number of electron 319.9999989 magnetization augmentation part 24.2843442 magnetization free energy = -0.499363566728E+03 energy without entropy= -0.499354798228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2981043E-02 (-0.3258096E-02) number of electron 319.9999989 magnetization augmentation part 24.2847966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 0.9961 free energy = -0.499366547770E+03 energy without entropy= -0.499357823440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1337816E-03 (-0.6177906E-04) number of electron 319.9999989 magnetization augmentation part 24.2855128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 0.9924 1.8613 free energy = -0.499366413989E+03 energy without entropy= -0.499357837311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1327369E-04 (-0.6503779E-04) number of electron 319.9999989 magnetization augmentation part 24.2839071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 2.1117 0.9316 0.6268 free energy = -0.499366427262E+03 energy without entropy= -0.499357205163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7944709E-05 (-0.5062502E-04) number of electron 319.9999989 magnetization augmentation part 24.2867629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 2.3163 0.9639 0.9639 0.3605 free energy = -0.499366419318E+03 energy without entropy= -0.499358302570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1134956E-04 (-0.4204198E-05) number of electron 319.9999989 magnetization augmentation part 24.2845704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 2.3800 1.0279 1.0279 0.4933 0.3381 free energy = -0.499366407968E+03 energy without entropy= -0.499357431337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2453904E-05 (-0.3969106E-05) number of electron 319.9999989 magnetization augmentation part 24.2845704 magnetization free energy = -0.499366405514E+03 energy without entropy= -0.499357856952E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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0.018393 0.010816 0.017610 0.19662 -0.47139 23.78724 -0.014572 0.003596 0.005932 0.43565 7.89585 18.92376 -0.009239 0.001117 0.013367 3.80186 4.47890 23.78724 -0.014572 0.003596 0.005932 4.04088 2.94555 18.92376 -0.009239 0.001117 0.013367 ----------------------------------------------------------------------------------- total drift: -0.039331 0.144175 0.009005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6443442566 eV energy without entropy= -504.6357956939 energy(sigma->0) = -504.64006998 d Force = 0.2247168E-02[ 0.159E-02, 0.290E-02] d Energy = 0.2255196E-02-0.803E-05 d Force = 0.4263050E+01[ 0.428E+01, 0.425E+01] d Ewald = 0.4263065E+01-0.147E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002255 1 .order -0.002247 -0.002904 -0.001590 (g-gl).g = 0.985E-02 g.g = 0.103E-01 gl.gl = 0.104E-01 g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho =-0.329E-03 gamma = 0.94787 trial = 0.29180 opt step = 0.64472 (harmonic = 0.64472) maximal distance =0.00943367 next E = -504.645298 (d E = -0.00321) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4874661E-02 (-0.2298597E+00) number of electron 319.9999994 magnetization augmentation part 24.2849038 magnetization free energy = -0.499361533307E+03 energy without entropy= -0.499353079438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4340150E-02 (-0.4746569E-02) number of electron 319.9999994 magnetization augmentation part 24.2852701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 0.9968 free energy = -0.499365873457E+03 energy without entropy= -0.499357372862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1966673E-03 (-0.8368653E-04) number of electron 319.9999994 magnetization augmentation part 24.2866366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 0.9959 1.8788 free energy = -0.499365676789E+03 energy without entropy= -0.499357570325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3675776E-04 (-0.5888948E-04) number of electron 319.9999994 magnetization augmentation part 24.2822988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 2.0736 0.9467 0.5467 free energy = -0.499365713547E+03 energy without entropy= -0.499355934689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2890467E-04 (-0.1722321E-04) number of electron 319.9999994 magnetization augmentation part 24.2881629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 2.3285 0.9901 0.9901 0.3041 free energy = -0.499365684642E+03 energy without entropy= -0.499358168735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2424460E-04 (-0.4705914E-05) number of electron 319.9999994 magnetization augmentation part 24.2860345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 2.4100 1.0712 1.0712 0.7918 0.3087 free energy = -0.499365660398E+03 energy without entropy= -0.499357305946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1450808E-05 (-0.1057147E-05) number of electron 319.9999994 magnetization augmentation part 24.2860345 magnetization free energy = -0.499365661849E+03 energy without entropy= -0.499357342827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5707 2 -41.5707 3 -44.6109 4 -44.6109 5 -99.9401 6 -95.9619 7 -99.9401 8 -95.9618 9 -79.7242 10 -75.6385 11 -79.7242 12 -75.6388 13 -79.9699 14 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0.001874 3.80031 4.48058 23.78919 -0.036528 0.041789 -0.035805 4.04168 2.94657 18.92361 0.003530 -0.005193 0.001874 ----------------------------------------------------------------------------------- total drift: -0.010601 0.127757 -0.024253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6452701004 eV energy without entropy= -504.6369510789 energy(sigma->0) = -504.64111059 d Force = 0.8592696E-03[-0.204E-03, 0.192E-02] d Energy = 0.9258437E-03-0.666E-04 d Force = 0.5202989E+01[ 0.523E+01, 0.518E+01] d Ewald = 0.5203022E+01-0.332E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2032280E-02 (-0.1532551E+00) number of electron 319.9999998 magnetization augmentation part 24.2851366 magnetization free energy = -0.499363628118E+03 energy without entropy= -0.499355677943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2956487E-02 (-0.3165746E-02) number of electron 319.9999998 magnetization augmentation part 24.2851342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.0044 free energy = -0.499366584605E+03 energy without entropy= -0.499358446393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1301928E-03 (-0.5894187E-04) number of electron 319.9999998 magnetization augmentation part 24.2864811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 0.9871 1.8261 free energy = -0.499366454412E+03 energy without entropy= -0.499358774489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6141536E-04 (-0.4639006E-04) number of electron 319.9999998 magnetization augmentation part 24.2817644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.0289 0.9453 0.4975 free energy = -0.499366515828E+03 energy without entropy= -0.499357034745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4946533E-04 (-0.1864048E-04) number of electron 319.9999998 magnetization augmentation part 24.2873506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 2.3384 1.0151 1.0151 0.3096 free energy = -0.499366466362E+03 energy without entropy= -0.499359153316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1457296E-04 (-0.4732428E-05) number of electron 319.9999998 magnetization augmentation part 24.2856133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 2.4675 1.0558 1.0558 0.7031 0.3169 free energy = -0.499366451789E+03 energy without entropy= -0.499358451362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9358919E-06 (-0.3431652E-05) number of electron 319.9999998 magnetization augmentation part 24.2856133 magnetization free energy = -0.499366452725E+03 energy without entropy= -0.499358529689E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5733 2 -41.5733 3 -44.6126 4 -44.6126 5 -99.9462 6 -95.9595 7 -99.9462 8 -95.9590 9 -79.7304 10 -75.6291 11 -79.7304 12 -75.6302 13 -79.9765 14 -75.2376 15 -79.9765 16 -75.2359 17 -79.2783 18 -76.1049 19 -79.2783 20 -76.1049 21 -79.6248 22 -75.8970 23 -79.6248 24 -75.8960 25 -78.4195 26 -77.0186 27 -78.4195 28 -77.0186 29 -78.5246 30 -76.5325 31 -78.5246 32 -76.5324 33 -77.5184 34 -77.2725 35 -77.5184 36 -77.2724 37 -80.7034 38 -80.6758 39 -80.7034 40 -80.6758 41 -80.5494 42 -80.8396 43 -80.5494 44 -80.8396 45 -81.7416 46 -79.8736 47 -81.7416 48 -79.8736 49 -42.3551 50 -39.4286 51 -42.3551 52 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0.362E+01 -.631E+01 0.255E+01 0.391E+01 0.217E-03 0.531E-04 0.144E-02 ----------------------------------------------------------------------------------------------- 0.178E+02 0.474E+02 0.117E+03 -.540E-12 0.508E-12 0.357E-12 -.178E+02 -.474E+02 -.117E+03 0.110E-02 0.530E-02 0.399E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18369 -0.10628 15.11760 -0.020297 -0.007936 0.007820 3.42155 4.84402 15.11760 -0.020297 -0.007936 0.007820 6.93924 9.11348 21.20232 0.005370 0.005659 -0.021638 3.33401 4.16319 21.20232 0.005370 0.005659 -0.021638 3.19306 8.16020 18.94253 0.022025 0.026592 0.015124 3.83551 1.57338 12.61923 -0.013349 0.006409 -0.013853 6.79830 3.20990 18.94253 0.022025 0.026592 0.015124 0.23028 6.52367 12.61923 -0.013349 0.006409 -0.013853 0.83221 2.41171 18.73133 0.036355 -0.040650 0.018355 6.35770 7.49009 12.34342 0.011859 -0.000452 0.008108 4.43744 7.36201 18.73133 0.036355 -0.040650 0.018355 2.75246 2.53980 12.34342 0.011859 -0.000452 0.008108 3.28710 8.77028 20.37775 -0.035245 -0.014468 -0.027073 3.89293 0.45217 11.71580 0.015231 -0.017074 -0.019865 6.89234 3.81998 20.37775 -0.035245 -0.014468 -0.027073 0.28769 5.40246 11.71580 0.015231 -0.017074 -0.019865 3.06653 9.25106 18.00292 -0.051442 -0.001853 0.013796 3.60233 1.00883 14.07225 -0.014602 0.020182 0.015307 6.67176 4.30077 18.00292 -0.051442 -0.001853 0.013796 -0.00290 5.95913 14.07225 -0.014602 0.020182 0.015307 2.03394 7.23379 18.94886 -0.006188 0.027529 -0.010873 5.15152 2.31868 12.70683 -0.000552 0.001645 -0.023545 5.63918 2.28350 18.94886 -0.006188 0.027529 -0.010873 1.54629 7.26897 12.70683 -0.000552 0.001645 -0.023545 1.22038 0.71274 16.44742 0.008659 -0.029074 0.013948 5.39602 8.84477 14.26018 0.007214 0.034739 0.051092 4.82562 5.66303 16.44742 0.008659 -0.029074 0.013948 1.79078 3.89448 14.26018 0.007214 0.034739 0.051092 1.95957 5.12811 16.74492 0.087261 0.001315 -0.038903 4.85492 4.69810 13.76993 -0.039975 -0.041580 -0.004257 5.56481 0.17782 16.74492 0.087261 0.001315 -0.038903 1.24968 9.64840 13.76993 -0.039975 -0.041580 -0.004257 0.54177 7.78009 15.85675 -0.028908 -0.050160 -0.072158 6.65986 1.93240 14.68915 -0.017088 -0.026897 0.036365 4.14700 2.82980 15.85675 -0.028908 -0.050160 -0.072158 3.05463 6.88269 14.68915 -0.017088 -0.026897 0.036365 1.22559 0.60621 20.59827 0.033669 -0.049009 -0.008261 1.30711 7.91702 21.94916 -0.040868 0.032720 -0.010893 4.83083 5.55650 20.59827 0.033669 -0.049009 -0.008261 4.91235 2.96673 21.94916 -0.040868 0.032720 -0.010893 1.72885 5.42905 20.78914 0.006213 0.004560 0.005769 1.96088 2.79349 22.07281 -0.005070 -0.004857 0.007933 5.33408 0.47876 20.78914 0.006213 0.004560 0.005769 5.56612 7.74378 22.07281 -0.005070 -0.004857 0.007933 3.43463 5.10058 23.13059 -0.004988 -0.028894 0.048749 3.25260 3.27208 19.42117 0.009513 0.016262 0.036424 7.03987 0.15029 23.13059 -0.004988 -0.028894 0.048749 6.85783 8.22238 19.42117 0.009513 0.016262 0.036424 0.96140 1.36960 17.11867 -0.010174 0.019929 0.013016 5.71641 8.32999 13.41867 0.017815 -0.015754 -0.004105 4.56663 6.31989 17.11867 -0.010174 0.019929 0.013016 2.11118 3.37969 13.41867 0.017815 -0.015754 -0.004105 1.89573 0.14870 16.87296 0.000462 -0.014609 -0.001371 4.71244 9.52405 13.99586 -0.010872 0.004480 -0.006863 5.50097 5.09899 16.87296 0.000462 -0.014609 -0.001371 1.10720 4.57376 13.99586 -0.010872 0.004480 -0.006863 1.24123 4.53986 16.44684 -0.034784 -0.026341 -0.019088 5.72380 5.18299 13.84398 0.032113 0.026711 0.012910 4.84647 9.49016 16.44684 -0.034784 -0.026341 -0.019088 2.11857 0.23269 13.84398 0.032113 0.026711 0.012910 1.57188 6.02677 16.65377 -0.030802 0.022983 -0.005396 4.97616 3.90487 13.17072 0.002232 0.021742 0.010825 5.17712 1.07648 16.65377 -0.030802 0.022983 -0.005396 1.37093 8.85517 13.17072 0.002232 0.021742 0.010825 1.46843 7.84322 15.51976 0.004895 0.011782 0.009957 6.07791 2.03870 13.82564 -0.004184 -0.003061 -0.025310 5.07367 2.89292 15.51976 0.004895 0.011782 0.009957 2.47268 6.98900 13.82564 -0.004184 -0.003061 -0.025310 0.17515 7.08066 15.18429 0.029216 0.027495 0.042817 0.27599 2.43264 14.50696 0.028132 0.002008 -0.001628 3.78039 2.13037 15.18429 0.029216 0.027495 0.042817 3.88123 7.38293 14.50696 0.028132 0.002008 -0.001628 1.04258 1.18313 19.78670 -0.003793 0.037006 0.011359 1.22820 6.96475 21.68758 -0.004642 -0.033627 -0.002927 4.64782 6.13342 19.78670 -0.003793 0.037006 0.011359 4.83344 2.01446 21.68758 -0.004642 -0.033627 -0.002927 2.04953 0.07887 20.38600 -0.021955 0.025769 0.009554 2.12079 8.19673 21.43072 0.012971 0.010550 0.018103 5.65476 5.02917 20.38600 -0.021955 0.025769 0.009554 5.72603 3.24644 21.43072 0.012971 0.010550 0.018103 0.93164 4.85493 20.55607 0.004831 0.014867 -0.000420 1.07189 3.18680 22.14802 0.010878 -0.023979 -0.059487 4.53687 -0.09536 20.55607 0.004831 0.014867 -0.000420 4.67712 8.13710 22.14802 0.010878 -0.023979 -0.059487 1.88345 6.03251 19.98524 0.005029 -0.005881 0.005862 1.77852 1.94451 21.57234 -0.003727 0.019856 0.010863 5.48868 1.08221 19.98524 0.005029 -0.005881 0.005862 5.38376 6.89480 21.57234 -0.003727 0.019856 0.010863 2.65196 5.51893 23.52979 0.040010 -0.007327 -0.012522 2.42937 3.09790 18.90570 -0.021261 0.006552 -0.011431 6.25719 0.56864 23.52979 0.040010 -0.007327 -0.012522 6.03460 8.04819 18.90570 -0.021261 0.006552 -0.011431 0.19331 -0.46778 23.79040 -0.026747 0.024723 -0.015705 0.43717 7.89766 18.92350 0.019562 -0.010581 -0.006485 3.79855 4.48251 23.79040 -0.026747 0.024723 -0.015705 4.04241 2.94737 18.92350 0.019562 -0.010581 -0.006485 ----------------------------------------------------------------------------------- total drift: 0.007444 0.091950 -0.027301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6475185990 eV energy without entropy= -504.6395955623 energy(sigma->0) = -504.64355708 d Force = 0.2212615E-02[ 0.168E-02, 0.274E-02] d Energy = 0.2248499E-02-0.359E-04 d Force = 0.6679849E+01[ 0.670E+01, 0.666E+01] d Ewald = 0.6679876E+01-0.273E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002248 1 .order -0.002213 -0.002743 -0.001682 (g-gl).g = 0.120E-01 g.g = 0.114E-01 gl.gl = 0.103E-01 g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho =-0.579E-03 gamma = 1.17297 trial = 0.25502 opt step = 0.65953 (harmonic = 0.65953) maximal distance =0.01080341 next E = -504.648817 (d E = -0.00355) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7991049E-02 (-0.3847360E+00) number of electron 320.0000004 magnetization augmentation part 24.2840550 magnetization free energy = -0.499358460741E+03 energy without entropy= -0.499351106182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7387225E-02 (-0.7917005E-02) number of electron 320.0000004 magnetization augmentation part 24.2845224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 1.0048 free energy = -0.499365847965E+03 energy without entropy= -0.499358308896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3323561E-03 (-0.1445181E-03) number of electron 320.0000004 magnetization augmentation part 24.2856863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 0.9914 1.8617 free energy = -0.499365515609E+03 energy without entropy= -0.499358409798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4007517E-04 (-0.1035163E-03) number of electron 320.0000004 magnetization augmentation part 24.2814504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 2.0716 0.8319 0.8319 free energy = -0.499365555684E+03 energy without entropy= -0.499356834070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8039737E-05 (-0.3007067E-04) number of electron 320.0000004 magnetization augmentation part 24.2879488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 2.3434 1.0239 1.0239 0.3465 free energy = -0.499365563724E+03 energy without entropy= -0.499359404783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5435238E-04 (-0.9872697E-05) number of electron 320.0000004 magnetization augmentation part 24.2849024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 2.4904 1.0532 1.0532 0.7666 0.3609 free energy = -0.499365509372E+03 energy without entropy= -0.499358115520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2950961E-05 (-0.2843179E-05) number of electron 320.0000004 magnetization augmentation part 24.2849024 magnetization free energy = -0.499365512323E+03 energy without entropy= -0.499358192490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5778 2 -41.5778 3 -44.6148 4 -44.6148 5 -99.9561 6 -95.9554 7 -99.9561 8 -95.9551 9 -79.7400 10 -75.6145 11 -79.7400 12 -75.6153 13 -79.9871 14 -75.2378 15 -79.9871 16 -75.2366 17 -79.3043 18 -76.0988 19 -79.3043 20 -76.0989 21 -79.6193 22 -75.8920 23 -79.6193 24 -75.8914 25 -78.4261 26 -77.0167 27 -78.4261 28 -77.0167 29 -78.5179 30 -76.5323 31 -78.5179 32 -76.5323 33 -77.5213 34 -77.2769 35 -77.5213 36 -77.2769 37 -80.7072 38 -80.6814 39 -80.7072 40 -80.6814 41 -80.5518 42 -80.8379 43 -80.5518 44 -80.8379 45 -81.7402 46 -79.8775 47 -81.7402 48 -79.8775 49 -42.3692 50 -39.4147 51 -42.3692 52 -39.4148 53 -42.1849 54 -40.3014 55 -42.1849 56 -40.3014 57 -42.3560 58 -39.8176 59 -42.3560 60 -39.8176 61 -42.0926 62 -39.6480 63 -42.0926 64 -39.6480 65 -41.2660 66 -39.6222 67 -41.2660 68 -39.6222 69 -40.0612 70 -41.0118 71 -40.0612 72 -41.0118 73 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-.118E+03 0.518E-02 0.655E-02 0.465E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18526 -0.10852 15.11701 -0.023074 -0.002513 0.011417 3.41998 4.84178 15.11701 -0.023074 -0.002513 0.011417 6.93972 9.11421 21.20279 0.012505 0.007155 -0.020477 3.33448 4.16391 21.20279 0.012505 0.007155 -0.020477 3.19579 8.16162 18.94524 -0.026146 -0.103087 0.094993 3.83527 1.57091 12.61940 -0.069750 0.069583 0.001180 6.80102 3.21133 18.94524 -0.026146 -0.103087 0.094993 0.23003 6.52120 12.61940 -0.069750 0.069583 0.001180 0.83455 2.41234 18.73383 0.026850 -0.019323 0.012910 6.35575 7.48789 12.34103 0.064693 -0.049227 0.031042 4.43979 7.36264 18.73383 0.026850 -0.019323 0.012910 2.75052 2.53759 12.34103 0.064693 -0.049227 0.031042 3.28929 8.76922 20.38257 -0.021982 -0.006985 -0.046311 3.89266 0.44831 11.71814 0.020583 -0.028357 -0.022614 6.89452 3.81893 20.38257 -0.021982 -0.006985 -0.046311 0.28742 5.39861 11.71814 0.020583 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2.82730 15.85692 0.022752 -0.036459 -0.081819 3.05765 6.88145 14.68664 -0.040197 -0.062275 0.091039 1.22713 0.60484 20.59982 0.043855 -0.033611 -0.025420 1.30664 7.91707 21.94874 -0.082756 0.031273 0.028157 4.83237 5.55513 20.59982 0.043855 -0.033611 -0.025420 4.91187 2.96678 21.94874 -0.082756 0.031273 0.028157 1.73000 5.43086 20.79105 -0.030274 -0.020161 -0.022462 1.95767 2.79778 22.07136 -0.040910 0.002634 0.007036 5.33524 0.48057 20.79105 -0.030274 -0.020161 -0.022462 5.56291 7.74807 22.07136 -0.040910 0.002634 0.007036 3.43475 5.10352 23.13228 -0.009385 -0.007544 0.006964 3.25457 3.27400 19.42039 0.002709 0.028871 0.064790 7.03998 0.15323 23.13228 -0.009385 -0.007544 0.006964 6.85980 8.22430 19.42039 0.002709 0.028871 0.064790 0.95997 1.36869 17.11849 -0.016717 0.037192 0.030941 5.71700 8.32642 13.41657 0.021023 -0.017516 -0.007832 4.56521 6.31898 17.11849 -0.016717 0.037192 0.030941 2.11177 3.37613 13.41657 0.021023 -0.017516 -0.007832 1.89392 0.14655 16.87654 -0.022584 0.005643 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0.065984 0.025620 -0.014174 1.04463 1.18169 19.78759 0.000701 0.027384 0.027841 1.22781 6.96514 21.68731 -0.003192 -0.048568 -0.009006 4.64986 6.13198 19.78759 0.000701 0.027384 0.027841 4.83304 2.01484 21.68731 -0.003192 -0.048568 -0.009006 2.05280 0.07893 20.38962 -0.036737 0.026833 0.009233 2.12099 8.19602 21.43383 0.045239 0.024095 -0.008077 5.65803 5.02923 20.38962 -0.036737 0.026833 0.009233 5.72623 3.24573 21.43383 0.045239 0.024095 -0.008077 0.93218 4.85592 20.55706 0.034847 0.037447 0.012325 1.06700 3.19343 22.12655 0.047481 -0.044154 -0.064235 4.53741 -0.09437 20.55706 0.034847 0.037447 0.012325 4.67223 8.14372 22.12655 0.047481 -0.044154 -0.064235 1.88491 6.03339 19.98585 0.007910 -0.002457 0.014043 1.78128 1.94563 21.57381 -0.004693 0.030702 0.020083 5.49014 1.08310 19.98585 0.007910 -0.002457 0.014043 5.38651 6.89593 21.57381 -0.004693 0.030702 0.020083 2.65089 5.52163 23.52848 0.028701 -0.001446 -0.006102 2.43113 3.09653 18.90739 -0.039314 0.004312 -0.025599 6.25612 0.57133 23.52848 0.028701 -0.001446 -0.006102 6.03637 8.04683 18.90739 -0.039314 0.004312 -0.025599 0.19051 -0.46471 23.79232 -0.010701 -0.003240 0.016080 0.43832 7.89893 18.92333 0.045455 -0.019854 -0.019587 3.79575 4.48558 23.79232 -0.010701 -0.003240 0.016080 4.04355 2.94863 18.92333 0.045455 -0.019854 -0.019587 ----------------------------------------------------------------------------------- total drift: -0.019771 0.085726 -0.023555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6488022431 eV energy without entropy= -504.6414824099 energy(sigma->0) = -504.64514233 d Force = 0.1313300E-02[-0.419E-04, 0.267E-02] d Energy = 0.1283644E-02 0.297E-04 d Force = 0.1068672E+02[ 0.107E+02, 0.106E+02] d Ewald = 0.1068685E+02-0.131E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8399108E-03 (-0.1217301E+00) number of electron 320.0000007 magnetization augmentation part 24.2833273 magnetization free energy = -0.499364669461E+03 energy without entropy= -0.499357594744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2352878E-02 (-0.2527683E-02) number of electron 320.0000007 magnetization augmentation part 24.2831708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 0.9783 free energy = -0.499367022339E+03 energy without entropy= -0.499359733082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9798662E-04 (-0.4657622E-04) number of electron 320.0000007 magnetization augmentation part 24.2844845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 1.0065 1.7296 free energy = -0.499366924353E+03 energy without entropy= -0.499360027832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3158919E-04 (-0.3878116E-04) number of electron 320.0000007 magnetization augmentation part 24.2810567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 2.0129 0.9465 0.5614 free energy = -0.499366955942E+03 energy without entropy= -0.499358697892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2491434E-04 (-0.1563602E-04) number of electron 320.0000007 magnetization augmentation part 24.2852851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 2.3132 1.0051 1.0051 0.3501 free energy = -0.499366931027E+03 energy without entropy= -0.499360344353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1009818E-04 (-0.3644774E-05) number of electron 320.0000007 magnetization augmentation part 24.2836966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 2.4334 1.0651 1.0651 0.6585 0.3531 free energy = -0.499366920929E+03 energy without entropy= -0.499359697271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7291528E-06 (-0.2568971E-05) number of electron 320.0000007 magnetization augmentation part 24.2836966 magnetization free energy = -0.499366921658E+03 energy without entropy= -0.499359806272E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5764 2 -41.5764 3 -44.6170 4 -44.6170 5 -99.9626 6 -95.9530 7 -99.9626 8 -95.9527 9 -79.7484 10 -75.6165 11 -79.7484 12 -75.6172 13 -79.9977 14 -75.2325 15 -79.9977 16 -75.2313 17 -79.3049 18 -76.0944 19 -79.3049 20 -76.0944 21 -79.6260 22 -75.8874 23 -79.6260 24 -75.8867 25 -78.4267 26 -77.0154 27 -78.4267 28 -77.0154 29 -78.5130 30 -76.5294 31 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0.335E+01 -.632E+01 0.256E+01 0.392E+01 0.244E-03 0.184E-04 0.118E-02 -.334E+02 0.489E+02 -.241E+03 0.368E+02 -.544E+02 0.247E+03 -.333E+01 0.541E+01 -.556E+01 -.189E-04 0.570E-04 -.527E-03 -.328E+02 0.208E+02 -.731E+01 0.391E+02 -.234E+02 0.335E+01 -.632E+01 0.256E+01 0.392E+01 0.245E-03 0.489E-04 0.123E-02 ----------------------------------------------------------------------------------------------- 0.169E+02 0.473E+02 0.118E+03 0.689E-12 -.362E-12 -.292E-12 -.169E+02 -.472E+02 -.119E+03 -.327E-02 -.922E-03 0.263E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18629 -0.10978 15.11677 -0.022776 0.001289 0.014272 3.41894 4.84052 15.11677 -0.022776 0.001289 0.014272 6.94007 9.11466 21.20291 0.016797 0.007634 -0.015279 3.33484 4.16437 21.20291 0.016797 0.007634 -0.015279 3.19710 8.16165 18.94744 -0.028379 -0.072414 0.059189 3.83461 1.57006 12.61951 -0.049053 0.034367 -0.002798 6.80234 3.21136 18.94744 -0.028379 -0.072414 0.059189 0.22938 6.52035 12.61951 -0.049053 0.034367 -0.002798 0.83605 2.41255 18.73531 0.021013 -0.013341 0.014283 6.35516 7.48630 12.33994 0.051149 -0.039165 0.027612 4.44129 7.36285 18.73531 0.021013 -0.013341 0.014283 2.74992 2.53601 12.33994 0.051149 -0.039165 0.027612 3.29033 8.76859 20.38489 -0.011899 -0.006840 -0.035424 3.89266 0.44597 11.71927 0.015132 0.001755 0.000068 6.89557 3.81829 20.38489 -0.011899 -0.006840 -0.035424 0.28742 5.39627 11.71927 0.015132 0.001755 0.000068 3.06703 9.25355 18.01128 -0.029451 0.043484 -0.019386 3.59976 1.00838 14.07482 -0.009456 0.027340 -0.016302 6.67226 4.30326 18.01128 -0.029451 0.043484 -0.019386 -0.00548 5.95868 14.07482 -0.009456 0.027340 -0.016302 2.03729 7.23475 18.95283 0.025390 0.041539 -0.009109 5.14955 2.31731 12.70844 -0.023646 -0.013897 -0.037430 5.64252 2.28445 18.95283 0.025390 0.041539 -0.009109 1.54432 7.26761 12.70844 -0.023646 -0.013897 -0.037430 1.21691 0.70786 16.45093 0.018298 -0.045841 0.019361 5.39638 8.84008 14.25794 0.018825 0.020492 0.040500 4.82214 5.65815 16.45093 0.018298 -0.045841 0.019361 1.79115 3.88978 14.25794 0.018825 0.020492 0.040500 1.95419 5.13487 16.74062 0.013767 0.029168 -0.068069 4.85551 4.69462 13.77305 -0.062689 -0.049879 -0.001338 5.55943 0.18457 16.74062 0.013767 0.029168 -0.068069 1.25028 9.64491 13.77305 -0.062689 -0.049879 -0.001338 0.54262 7.77595 15.85641 0.029599 -0.016902 -0.058777 6.66426 1.93000 14.68593 -0.020725 -0.047619 0.086824 4.14786 2.82565 15.85641 0.029599 -0.016902 -0.058777 3.05903 6.88030 14.68593 -0.020725 -0.047619 0.086824 1.22831 0.60383 20.60049 0.024216 -0.013369 -0.024462 1.30576 7.91734 21.94872 -0.073333 0.013527 0.025155 4.83355 5.55413 20.60049 0.024216 -0.013369 -0.024462 4.91100 2.96704 21.94872 -0.073333 0.013527 0.025155 1.73042 5.43171 20.79194 -0.028957 -0.016603 -0.028395 1.95559 2.80017 22.07061 -0.038561 -0.002776 0.000346 5.33565 0.48142 20.79194 -0.028957 -0.016603 -0.028395 5.56083 7.75047 22.07061 -0.038561 -0.002776 0.000346 3.43474 5.10509 23.13327 0.000329 -0.001274 -0.025771 3.25568 3.27528 19.42045 -0.002139 0.020868 0.044322 7.03998 0.15480 23.13327 0.000329 -0.001274 -0.025771 6.86092 8.22558 19.42045 -0.002139 0.020868 0.044322 0.95906 1.36846 17.11862 -0.009574 0.021458 0.016729 5.71748 8.32432 13.41536 0.016891 -0.007982 0.006632 4.56430 6.31875 17.11862 -0.009574 0.021458 0.016729 2.11224 3.37402 13.41536 0.016891 -0.007982 0.006632 1.89275 0.14541 16.87839 -0.011972 -0.002329 -0.009522 4.71206 9.51715 13.99289 -0.017236 0.016501 -0.010574 5.49799 5.09570 16.87839 -0.011972 -0.002329 -0.009522 1.10683 4.56686 13.99289 -0.017236 0.016501 -0.010574 1.23152 4.54887 16.44502 0.010542 -0.000204 -0.004898 5.72299 5.18156 13.84532 0.049619 0.030168 0.013375 4.83676 9.49916 16.44502 0.010542 -0.000204 -0.004898 2.11775 0.23126 13.84532 0.049619 0.030168 0.013375 1.56900 6.03618 16.64271 0.000654 -0.041865 0.004645 4.97480 3.90130 13.17342 0.012990 0.021556 0.006053 5.17423 1.08589 16.64271 0.000654 -0.041865 0.004645 1.36957 8.85159 13.17342 0.012990 0.021556 0.006053 1.46809 7.84689 15.51486 -0.038277 0.004934 0.024169 6.08145 2.03530 13.82600 -0.021976 0.006978 -0.062293 5.07332 2.89660 15.51486 -0.038277 0.004934 0.024169 2.47622 6.98559 13.82600 -0.021976 0.006978 -0.062293 0.17674 7.07750 15.18329 0.015336 0.001864 0.016171 0.28040 2.42903 14.50293 0.045798 0.012943 -0.008835 3.78197 2.12721 15.18329 0.015336 0.001864 0.016171 3.88563 7.37932 14.50293 0.045798 0.012943 -0.008835 1.04577 1.18109 19.78828 0.006349 0.020401 0.034479 1.22756 6.96499 21.68709 -0.002727 -0.033819 -0.005147 4.65100 6.13139 19.78828 0.006349 0.020401 0.034479 4.83280 2.01469 21.68709 -0.002727 -0.033819 -0.005147 2.05434 0.07916 20.39170 -0.024574 0.015848 0.000364 2.12144 8.19580 21.43549 0.037151 0.024936 -0.006033 5.65957 5.02946 20.39170 -0.024574 0.015848 0.000364 5.72667 3.24551 21.43549 0.037151 0.024936 -0.006033 0.93273 4.85674 20.55771 0.035636 0.039687 0.012665 1.06464 3.19677 22.11417 0.041709 -0.042778 -0.063378 4.53797 -0.09355 20.55771 0.035636 0.039687 0.012665 4.66987 8.14707 22.11417 0.041709 -0.042778 -0.063378 1.88577 6.03386 19.98629 0.006846 -0.002603 0.017090 1.78276 1.94648 21.57478 -0.004743 0.029457 0.022147 5.49101 1.08357 19.98629 0.006846 -0.002603 0.017090 5.38800 6.89678 21.57478 -0.004743 0.029457 0.022147 2.65050 5.52311 23.52770 0.012282 0.007271 0.002972 2.43182 3.09581 18.90814 -0.028867 0.008154 -0.018078 6.25574 0.57281 23.52770 0.012282 0.007271 0.002972 6.03705 8.04611 18.90814 -0.028867 0.008154 -0.018078 0.18889 -0.46304 23.79350 -0.001851 -0.018432 0.032842 0.43929 7.89948 18.92309 0.036543 -0.013687 -0.010965 3.79412 4.48726 23.79350 -0.001851 -0.018432 0.032842 4.04452 2.94918 18.92309 0.036543 -0.013687 -0.010965 ----------------------------------------------------------------------------------- total drift: -0.030807 0.076660 -0.026398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6513533518 eV energy without entropy= -504.6442379648 energy(sigma->0) = -504.64779566 d Force = 0.2500743E-02[ 0.217E-02, 0.283E-02] d Energy = 0.2551109E-02-0.504E-04 d Force = 0.5594413E+01[ 0.561E+01, 0.558E+01] d Ewald = 0.5594423E+01-0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002551 1 .order -0.002501 -0.002835 -0.002167 (g-gl).g = 0.167E-01 g.g = 0.186E-01 gl.gl = 0.114E-01 g(Force) = 0.186E-01 g(Stress)= 0.000E+00 ortho =-0.104E-03 gamma = 1.46000 trial = 0.15343 opt step = 0.38621 (harmonic = 0.65143) maximal distance =0.00841374 next E = -504.653173 (d E = -0.00437) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4211008E-02 (-0.2795365E+00) number of electron 320.0000010 magnetization augmentation part 24.2812237 magnetization free energy = -0.499362709921E+03 energy without entropy= -0.499356021655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5376499E-02 (-0.5774810E-02) number of electron 320.0000010 magnetization augmentation part 24.2815541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 0.9787 free energy = -0.499368086421E+03 energy without entropy= -0.499361247964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2372523E-03 (-0.1004631E-03) number of electron 320.0000010 magnetization augmentation part 24.2825388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 1.0070 1.7934 free energy = -0.499367849168E+03 energy without entropy= -0.499361256703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3355308E-06 (-0.7539198E-04) number of electron 320.0000010 magnetization augmentation part 24.2803554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 2.1169 0.9127 0.9127 free energy = -0.499367848833E+03 energy without entropy= -0.499360379678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1806667E-04 (-0.1875311E-04) number of electron 320.0000010 magnetization augmentation part 24.2844810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 2.3285 1.0190 1.0190 0.4152 free energy = -0.499367866899E+03 energy without entropy= -0.499362013954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2824670E-04 (-0.6620703E-05) number of electron 320.0000010 magnetization augmentation part 24.2818440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 2.4477 1.0630 1.0630 0.7314 0.3961 free energy = -0.499367838653E+03 energy without entropy= -0.499360923761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1092456E-05 (-0.1083063E-05) number of electron 320.0000010 magnetization augmentation part 24.2818440 magnetization free energy = -0.499367839745E+03 energy without entropy= -0.499361108577E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5745 2 -41.5745 3 -44.6202 4 -44.6202 5 -99.9720 6 -95.9502 7 -99.9720 8 -95.9502 9 -79.7606 10 -75.6205 11 -79.7606 12 -75.6207 13 -80.0134 14 -75.2241 15 -80.0134 16 -75.2238 17 -79.3052 18 -76.0888 19 -79.3052 20 -76.0888 21 -79.6358 22 -75.8809 23 -79.6358 24 -75.8808 25 -78.4274 26 -77.0141 27 -78.4274 28 -77.0141 29 -78.5052 30 -76.5255 31 -78.5052 32 -76.5255 33 -77.5255 34 -77.2707 35 -77.5255 36 -77.2707 37 -80.7177 38 -80.6885 39 -80.7177 40 -80.6885 41 -80.5724 42 -80.8395 43 -80.5724 44 -80.8395 45 -81.7390 46 -79.8840 47 -81.7390 48 -79.8840 49 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-.234E+02 0.323E+01 -.630E+01 0.257E+01 0.392E+01 0.284E-03 0.541E-04 0.135E-02 ----------------------------------------------------------------------------------------------- 0.161E+02 0.473E+02 0.119E+03 -.554E-12 -.593E-12 0.599E-12 -.161E+02 -.473E+02 -.120E+03 -.512E-03 0.723E-03 0.250E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18787 -0.11169 15.11640 -0.022274 0.008167 0.018164 3.41737 4.83861 15.11640 -0.022274 0.008167 0.018164 6.94061 9.11535 21.20307 0.022918 0.009557 -0.006205 3.33537 4.16506 21.20307 0.022918 0.009557 -0.006205 3.19910 8.16169 18.95079 -0.032395 -0.025062 0.003507 3.83362 1.56876 12.61967 -0.016360 -0.020179 -0.008717 6.80433 3.21140 18.95079 -0.032395 -0.025062 0.003507 0.22839 6.51906 12.61967 -0.016360 -0.020179 -0.008717 0.83832 2.41287 18.73756 0.006971 -0.003370 0.015279 6.35425 7.48390 12.33827 0.033418 -0.024279 0.028902 4.44356 7.36316 18.73756 0.006971 -0.003370 0.015279 2.74901 2.53360 12.33827 0.033418 -0.024279 0.028902 3.29192 8.76763 20.38842 0.003594 -0.002580 -0.023322 3.89266 0.44241 11.72099 0.008214 0.033403 0.029526 6.89715 3.81733 20.38842 0.003594 -0.002580 -0.023322 0.28743 5.39271 11.72099 0.008214 0.033403 0.029526 3.06699 9.25539 18.01551 -0.006265 0.005196 0.013947 3.59833 1.00834 14.07615 -0.016712 0.022208 -0.032407 6.67222 4.30510 18.01551 -0.006265 0.005196 0.013947 -0.00691 5.95864 14.07615 -0.016712 0.022208 -0.032407 2.03934 7.23570 18.95488 0.014179 0.015452 0.001528 5.14836 2.31650 12.70905 -0.032393 -0.021701 -0.043090 5.64458 2.28540 18.95488 0.014179 0.015452 0.001528 1.54312 7.26680 12.70905 -0.032393 -0.021701 -0.043090 1.21529 0.70473 16.45290 -0.009412 -0.006187 0.026352 5.39670 8.83779 14.25714 0.026073 -0.004359 0.012433 4.82053 5.65502 16.45290 -0.009412 -0.006187 0.026352 1.79146 3.88749 14.25714 0.026073 -0.004359 0.012433 1.95165 5.13878 16.73790 -0.038573 0.026566 -0.085511 4.85520 4.69215 13.77464 -0.026837 -0.003655 0.017836 5.55689 0.18849 16.73790 -0.038573 0.026566 -0.085511 1.24996 9.64245 13.77464 -0.026837 -0.003655 0.017836 0.54325 7.77344 15.85563 0.043833 0.017427 -0.021502 6.66635 1.92826 14.68485 0.014551 -0.025249 0.084111 4.14848 2.82315 15.85563 0.043833 0.017427 -0.021502 3.06112 6.87855 14.68485 0.014551 -0.025249 0.084111 1.23010 0.60230 20.60151 -0.003786 0.015161 -0.022810 1.30443 7.91773 21.94868 -0.064757 -0.011442 0.020850 4.83533 5.55260 20.60151 -0.003786 0.015161 -0.022810 4.90967 2.96744 21.94868 -0.064757 -0.011442 0.020850 1.73105 5.43301 20.79329 -0.030656 -0.014086 -0.040876 1.95244 2.80380 22.06948 -0.045979 -0.004442 -0.011309 5.33628 0.48271 20.79329 -0.030656 -0.014086 -0.040876 5.55767 7.75410 22.06948 -0.045979 -0.004442 -0.011309 3.43473 5.10748 23.13477 0.011847 0.000357 -0.073282 3.25737 3.27722 19.42052 -0.007173 0.007990 0.015009 7.03996 0.15718 23.13477 0.011847 0.000357 -0.073282 6.86260 8.22752 19.42052 -0.007173 0.007990 0.015009 0.95768 1.36811 17.11882 0.000887 -0.002252 -0.004683 5.71821 8.32113 13.41351 0.010224 0.007048 0.028613 4.56292 6.31841 17.11882 0.000887 -0.002252 -0.004683 2.11297 3.37083 13.41351 0.010224 0.007048 0.028613 1.89097 0.14367 16.88120 0.003641 -0.014153 0.002555 4.71173 9.51353 13.99121 -0.015748 0.019550 -0.009891 5.49621 5.09396 16.88120 0.003641 -0.014153 0.002555 1.10649 4.56323 13.99121 -0.015748 0.019550 -0.009891 1.22615 4.55360 16.44392 0.052475 0.028215 0.011377 5.72307 5.18111 13.84615 0.014127 0.007349 0.011596 4.83139 9.50390 16.44392 0.052475 0.028215 0.011377 2.11784 0.23082 13.84615 0.014127 0.007349 0.011596 1.56738 6.04108 16.63674 0.013447 -0.064990 0.008691 4.97413 3.89961 13.17500 0.019506 0.003257 -0.010583 5.17261 1.09078 16.63674 0.013447 -0.064990 0.008691 1.36890 8.84990 13.17500 0.019506 0.003257 -0.010583 1.46762 7.84893 15.51240 -0.038407 0.001759 0.021650 6.08323 2.03350 13.82576 -0.026534 0.008347 -0.065302 5.07286 2.89864 15.51240 -0.038407 0.001759 0.021650 2.47799 6.98380 13.82576 -0.026534 0.008347 -0.065302 0.17777 7.07593 15.18300 0.002420 -0.022627 -0.010067 0.28325 2.42726 14.50065 0.015225 -0.005834 -0.000386 3.78300 2.12563 15.18300 0.002420 -0.022627 -0.010067 3.88849 7.37756 14.50065 0.015225 -0.005834 -0.000386 1.04750 1.18019 19.78934 0.014644 0.010128 0.044612 1.22720 6.96476 21.68677 -0.002422 -0.011131 0.000733 4.65273 6.13049 19.78934 0.014644 0.010128 0.044612 4.83243 2.01447 21.68677 -0.002422 -0.011131 0.000733 2.05667 0.07951 20.39485 -0.006481 -0.000249 -0.012838 2.12211 8.19548 21.43801 0.024283 0.026415 -0.002796 5.66191 5.02981 20.39485 -0.006481 -0.000249 -0.012838 5.72735 3.24518 21.43801 0.024283 0.026415 -0.002796 0.93358 4.85800 20.55868 0.037039 0.043740 0.013360 1.06106 3.20184 22.09541 0.043220 -0.046112 -0.063007 4.53881 -0.09230 20.55868 0.037039 0.043740 0.013360 4.66630 8.15214 22.09541 0.043220 -0.046112 -0.063007 1.88709 6.03458 19.98696 0.004778 -0.002513 0.021878 1.78502 1.94777 21.57624 -0.005483 0.029044 0.026025 5.49232 1.08428 19.98696 0.004778 -0.002513 0.021878 5.39026 6.89807 21.57624 -0.005483 0.029044 0.026025 2.64993 5.52536 23.52653 -0.012883 0.020629 0.016280 2.43285 3.09471 18.90927 -0.013401 0.014462 -0.006419 6.25516 0.57506 23.52653 -0.012883 0.020629 0.016280 6.03809 8.04501 18.90927 -0.013401 0.014462 -0.006419 0.18642 -0.46050 23.79530 0.010939 -0.040978 0.057872 0.44076 7.90032 18.92272 0.022475 -0.003999 0.002315 3.79165 4.48980 23.79530 0.010939 -0.040978 0.057872 4.04600 2.95002 18.92272 0.022475 -0.003999 0.002315 ----------------------------------------------------------------------------------- total drift: -0.013338 0.039126 -0.041291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6539656192 eV energy without entropy= -504.6472344510 energy(sigma->0) = -504.65060004 d Force = 0.2536164E-02[ 0.178E-02, 0.329E-02] d Energy = 0.2612267E-02-0.761E-04 d Force = 0.8555563E+01[ 0.860E+01, 0.851E+01] d Ewald = 0.8555613E+01-0.492E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2281867E-01 (-0.1115021E+01) number of electron 320.0000014 magnetization augmentation part 24.2758394 magnetization free energy = -0.499345019979E+03 energy without entropy= -0.499339053353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2129261E-01 (-0.2298095E-01) number of electron 320.0000014 magnetization augmentation part 24.2786344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 0.9723 free energy = -0.499366312591E+03 energy without entropy= -0.499360550972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9792509E-03 (-0.4031013E-03) number of electron 320.0000014 magnetization augmentation part 24.2777340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 1.0045 1.7781 free energy = -0.499365333340E+03 energy without entropy= -0.499359216156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7074251E-04 (-0.3034064E-03) number of electron 320.0000014 magnetization augmentation part 24.2799525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.1658 0.9547 0.9547 free energy = -0.499365262597E+03 energy without entropy= -0.499360024036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2740363E-04 (-0.6469847E-04) number of electron 320.0000014 magnetization augmentation part 24.2749951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 2.3575 1.0212 1.0212 0.5834 free energy = -0.499365290001E+03 energy without entropy= -0.499358124005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1367188E-04 (-0.2263732E-04) number of electron 320.0000014 magnetization augmentation part 24.2799444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1465 2.4562 1.0677 1.0677 0.7619 0.3790 free energy = -0.499365276329E+03 energy without entropy= -0.499360015469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1747650E-04 (-0.3046328E-05) number of electron 320.0000014 magnetization augmentation part 24.2783960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 2.4838 1.2941 1.2941 0.9381 0.9381 0.4009 free energy = -0.499365258853E+03 energy without entropy= -0.499359376739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9809737E-06 (-0.1572286E-05) number of electron 320.0000014 magnetization augmentation part 24.2783960 magnetization free energy = -0.499365259834E+03 energy without entropy= -0.499359212560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5708 2 -41.5708 3 -44.6268 4 -44.6268 5 -99.9918 6 -95.9450 7 -99.9918 8 -95.9451 9 -79.7855 10 -75.6283 11 -79.7855 12 -75.6281 13 -80.0462 14 -75.2074 15 -80.0462 16 -75.2077 17 -79.3067 18 -76.0774 19 -79.3067 20 -76.0774 21 -79.6566 22 -75.8689 23 -79.6566 24 -75.8690 25 -78.4288 26 -77.0113 27 -78.4288 28 -77.0113 29 -78.4897 30 -76.5180 31 -78.4897 32 -76.5180 33 -77.5311 34 -77.2638 35 -77.5311 36 -77.2638 37 -80.7305 38 -80.6970 39 -80.7305 40 -80.6970 41 -80.5973 42 -80.8391 43 -80.5973 44 -80.8391 45 -81.7375 46 -79.8919 47 -81.7375 48 -79.8919 49 -42.3511 50 -39.3632 51 -42.3511 52 -39.3631 53 -42.2139 54 -40.3125 55 -42.2139 56 -40.3125 57 -42.2874 58 -39.7507 59 -42.2874 60 -39.7506 61 -42.0182 62 -39.6578 63 -42.0182 64 -39.6578 65 -41.2820 66 -39.6308 67 -41.2820 68 -39.6308 69 -40.0885 70 -40.9594 71 -40.0885 72 -40.9594 73 -43.5935 74 -44.2050 75 -43.5935 76 -44.2050 77 -44.0436 78 -43.9532 79 -44.0436 80 -43.9532 81 -43.7050 82 -44.7940 83 -43.7050 84 -44.7940 85 -43.4463 86 -43.9705 87 -43.4463 88 -43.9705 89 -45.6484 90 -43.2460 91 -45.6484 92 -43.2460 93 -45.5571 94 -43.1975 95 -45.5571 96 -43.1975 E-fermi : -1.7591 XC(G=0): -4.3036 alpha+bet : -3.1374 Fermi energy: -1.7591365606 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4262 2.00000 2 -28.4082 2.00000 3 -26.4556 2.00000 4 -26.4480 2.00000 5 -25.7142 2.00000 6 -25.6466 2.00000 7 -25.4981 2.00000 8 -25.4480 2.00000 9 -25.3774 2.00000 10 -25.1995 2.00000 11 -25.0314 2.00000 12 -25.0291 2.00000 13 -24.5705 2.00000 14 -24.5657 2.00000 15 -24.3336 2.00000 16 -24.3119 2.00000 17 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78997.56959-85585.90923 -346.10528 461.12822 211.71644 Hartree 83523.40630 83806.28222-77875.08543 -152.72483 219.99169 139.94586 E(xc) -1469.97614 -1470.04645 -1473.30863 -0.93117 1.26039 0.47520 Local ************************159098.73992 454.22925 -627.85031 -341.40778 n-local -843.03494 -836.38213 -854.92462 -2.55092 1.59813 0.61076 augment 205.91221 210.09766 219.74372 2.85770 -3.51512 -0.54468 Kinetic 6050.21671 6097.13849 6260.29526 45.25352 -52.58926 -11.05440 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72930 -6.65198 -5.84386 0.03837 0.02899 -0.01354 ------------------------------------------------------------------------------------- Total 2.22342 -2.40047 -3.55423 0.06664 0.05272 -0.27214 in kB 1.91927 -2.07209 -3.06802 0.05752 0.04551 -0.23491 external pressure = -1.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 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0.299E+01 -.628E+01 0.257E+01 0.391E+01 0.370E-05 0.153E-04 -.898E-04 ----------------------------------------------------------------------------------------------- 0.144E+02 0.475E+02 0.122E+03 -.242E-12 -.163E-12 -.182E-11 -.144E+02 -.474E+02 -.122E+03 0.308E-02 -.126E-01 -.191E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19102 -0.11551 15.11567 -0.016296 0.022696 0.028281 3.41421 4.83479 15.11567 -0.016296 0.022696 0.028281 6.94168 9.11673 21.20341 0.033023 0.012895 0.011139 3.33645 4.16644 21.20341 0.033023 0.012895 0.011139 3.20308 8.16178 18.95748 -0.039928 0.069205 -0.109674 3.83165 1.56618 12.62000 0.050978 -0.129742 -0.020321 6.80832 3.21148 18.95748 -0.039928 0.069205 -0.109674 0.22641 6.51647 12.62000 0.050978 -0.129742 -0.020321 0.84287 2.41349 18.74206 -0.021395 0.018302 0.025409 6.35243 7.47909 12.33495 -0.006484 0.001773 0.025277 4.44810 7.36379 18.74206 -0.021395 0.018302 0.025409 2.74720 2.52880 12.33495 -0.006484 0.001773 0.025277 3.29509 8.76570 20.39547 0.034572 0.001606 0.007518 3.89267 0.43530 11.72441 0.007430 0.113950 0.088098 6.90033 3.81540 20.39547 0.034572 0.001606 0.007518 0.28743 5.38560 11.72441 0.007430 0.113950 0.088098 3.06690 9.25907 18.02399 0.034288 -0.068774 0.078264 3.59547 1.00827 14.07881 -0.029175 0.017478 -0.067773 6.67214 4.30877 18.02399 0.034288 -0.068774 0.078264 -0.00976 5.95856 14.07881 -0.029175 0.017478 -0.067773 2.04346 7.23760 18.95896 -0.011366 -0.035428 0.008925 5.14597 2.31489 12.71029 -0.045981 -0.033114 -0.047724 5.64869 2.28730 18.95896 -0.011366 -0.035428 0.008925 1.54073 7.26518 12.71029 -0.045981 -0.033114 -0.047724 1.21206 0.69847 16.45686 -0.068261 0.065209 0.046230 5.39733 8.83320 14.25555 0.035215 -0.047475 -0.048658 4.81729 5.64876 16.45686 -0.068261 0.065209 0.046230 1.79209 3.88291 14.25555 0.035215 -0.047475 -0.048658 1.94657 5.14661 16.73245 -0.158511 0.018430 -0.123117 4.85457 4.68722 13.77782 0.043136 0.078499 0.053224 5.55181 0.19632 16.73245 -0.158511 0.018430 -0.123117 1.24933 9.63751 13.77782 0.043136 0.078499 0.053224 0.54450 7.76843 15.85408 0.074501 0.086156 0.052082 6.67053 1.92477 14.68269 0.085234 0.016709 0.070842 4.14974 2.81814 15.85408 0.074501 0.086156 0.052082 3.06529 6.87506 14.68269 0.085234 0.016709 0.070842 1.23367 0.59925 20.60354 -0.057495 0.081755 -0.020828 1.30177 7.91852 21.94861 -0.046336 -0.063445 0.014350 4.83891 5.54954 20.60354 -0.057495 0.081755 -0.020828 4.90701 2.96823 21.94861 -0.046336 -0.063445 0.014350 1.73230 5.43559 20.79599 -0.034512 -0.009538 -0.057001 1.94613 2.81107 22.06721 -0.090250 0.008617 -0.025849 5.33754 0.48530 20.79599 -0.034512 -0.009538 -0.057001 5.55136 7.76136 22.06721 -0.090250 0.008617 -0.025849 3.43471 5.11225 23.13777 0.033288 0.013209 -0.163708 3.26074 3.28110 19.42068 -0.016179 -0.020513 -0.042264 7.03994 0.16195 23.13777 0.033288 0.013209 -0.163708 6.86597 8.23139 19.42068 -0.016179 -0.020513 -0.042264 0.95492 1.36742 17.11921 0.022051 -0.052108 -0.048362 5.71966 8.31475 13.40982 -0.002362 0.035266 0.071259 4.56015 6.31771 17.11921 0.022051 -0.052108 -0.048362 2.11443 3.36445 13.40982 -0.002362 0.035266 0.071259 1.88742 0.14019 16.88682 0.034937 -0.038789 0.026620 4.71105 9.50628 13.98784 -0.012914 0.025131 -0.009124 5.49266 5.09049 16.88682 0.034937 -0.038789 0.026620 1.10582 4.55598 13.98784 -0.012914 0.025131 -0.009124 1.21540 4.56307 16.44173 0.137702 0.083743 0.042518 5.72325 5.18022 13.84780 -0.054999 -0.038631 0.008172 4.82064 9.51337 16.44173 0.137702 0.083743 0.042518 2.11801 0.22993 13.84780 -0.054999 -0.038631 0.008172 1.56414 6.05087 16.62480 0.039870 -0.113171 0.016542 4.97278 3.89623 13.17816 0.032385 -0.034174 -0.044123 5.16938 1.10058 16.62480 0.039870 -0.113171 0.016542 1.36755 8.84652 13.17816 0.032385 -0.034174 -0.044123 1.46669 7.85301 15.50748 -0.041174 -0.005787 0.017024 6.08678 2.02991 13.82528 -0.034990 0.010412 -0.071464 5.07193 2.90272 15.50748 -0.041174 -0.005787 0.017024 2.48154 6.98020 13.82528 -0.034990 0.010412 -0.071464 0.17982 7.07278 15.18241 -0.023651 -0.072925 -0.063791 0.28897 2.42373 14.49608 -0.045231 -0.043551 0.016118 3.78506 2.12248 15.18241 -0.023651 -0.072925 -0.063791 3.89421 7.37403 14.49608 -0.045231 -0.043551 0.016118 1.05095 1.17839 19.79146 0.030990 -0.011034 0.064153 1.22646 6.96431 21.68612 -0.001821 0.033324 0.012526 4.65619 6.12868 19.79146 0.030990 -0.011034 0.064153 4.83170 2.01402 21.68612 -0.001821 0.033324 0.012526 2.06135 0.08022 20.40115 0.029875 -0.032820 -0.039022 2.12346 8.19482 21.44305 -0.002183 0.028093 0.004382 5.66658 5.03051 20.40115 0.029875 -0.032820 -0.039022 5.72870 3.24452 21.44305 -0.002183 0.028093 0.004382 0.93526 4.86050 20.56064 0.040172 0.052583 0.014126 1.05391 3.21198 22.05787 0.082939 -0.073768 -0.063154 4.54050 -0.08980 20.56064 0.040172 0.052583 0.014126 4.65914 8.16228 22.05787 0.082939 -0.073768 -0.063154 1.88972 6.03600 19.98830 0.000635 -0.003557 0.031242 1.78954 1.95035 21.57916 -0.008224 0.032120 0.036526 5.49495 1.08571 19.98830 0.000635 -0.003557 0.031242 5.39477 6.90064 21.57916 -0.008224 0.032120 0.036526 2.64877 5.52985 23.52418 -0.062779 0.046745 0.042080 2.43493 3.09252 18.91154 0.018706 0.026771 0.016466 6.25400 0.57956 23.52418 -0.062779 0.046745 0.042080 6.04017 8.04282 18.91154 0.018706 0.026771 0.016466 0.18148 -0.45542 23.79889 0.035830 -0.087061 0.108116 0.44371 7.90200 18.92199 -0.005259 0.014728 0.028449 3.78671 4.49488 23.79889 0.035830 -0.087061 0.108116 4.04894 2.95170 18.92199 -0.005259 0.014728 0.028449 ----------------------------------------------------------------------------------- total drift: 0.003794 0.048789 -0.037477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6546828255 eV energy without entropy= -504.6486355514 energy(sigma->0) = -504.65165919 d Force = 0.5468595E-03[-0.248E-02, 0.357E-02] d Energy = 0.7172063E-03-0.170E-03 d Force = 0.1735431E+02[ 0.175E+02, 0.172E+02] d Ewald = 0.1735489E+02-0.577E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1590208E-02 (-0.1865839E+00) number of electron 320.0000014 magnetization augmentation part 24.2809290 magnetization free energy = -0.499363668644E+03 energy without entropy= -0.499357339111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3581461E-02 (-0.3860592E-02) number of electron 320.0000014 magnetization augmentation part 24.2808409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9790 0.9790 free energy = -0.499367250106E+03 energy without entropy= -0.499360901226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1609284E-03 (-0.6849526E-04) number of electron 320.0000014 magnetization augmentation part 24.2798591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 1.0026 1.7846 free energy = -0.499367089177E+03 energy without entropy= -0.499360687381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2668618E-05 (-0.4999003E-04) number of electron 320.0000014 magnetization augmentation part 24.2801533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.1795 0.9829 0.9829 free energy = -0.499367086508E+03 energy without entropy= -0.499360890062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3945774E-05 (-0.1021737E-04) number of electron 320.0000014 magnetization augmentation part 24.2790953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 2.3832 1.0217 1.0217 0.7059 free energy = -0.499367090454E+03 energy without entropy= -0.499360474672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3035537E-05 (-0.2142558E-05) number of electron 320.0000014 magnetization augmentation part 24.2790953 magnetization free energy = -0.499367093490E+03 energy without entropy= -0.499361036418E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5723 2 -41.5723 3 -44.6256 4 -44.6256 5 -99.9857 6 -95.9478 7 -99.9857 8 -95.9478 9 -79.7772 10 -75.6268 11 -79.7772 12 -75.6267 13 -80.0339 14 -75.2163 15 -80.0339 16 -75.2163 17 -79.3083 18 -76.0814 19 -79.3083 20 -76.0814 21 -79.6507 22 -75.8759 23 -79.6507 24 -75.8760 25 -78.4293 26 -77.0124 27 -78.4293 28 -77.0124 29 -78.4972 30 -76.5213 31 -78.4972 32 -76.5213 33 -77.5291 34 -77.2668 35 -77.5291 36 -77.2668 37 -80.7272 38 -80.6945 39 -80.7272 40 -80.6945 41 -80.5888 42 -80.8402 43 -80.5888 44 -80.8402 45 -81.7366 46 -79.8909 47 -81.7366 48 -79.8909 49 -42.3564 50 -39.3749 51 -42.3564 52 -39.3749 53 -42.2089 54 -40.3098 55 -42.2089 56 -40.3098 57 -42.3031 58 -39.7652 59 -42.3031 60 -39.7652 61 -42.0362 62 -39.6558 63 -42.0362 64 -39.6558 65 -41.2790 66 -39.6290 67 -41.2790 68 -39.6290 69 -40.0827 70 -40.9712 71 -40.0827 72 -40.9713 73 -43.5915 74 -44.2076 75 -43.5915 76 -44.2076 77 -44.0308 78 -43.9495 79 -44.0308 80 -43.9495 81 -43.6932 82 -44.8099 83 -43.6932 84 -44.8099 85 -43.4428 86 -43.9645 87 -43.4428 88 -43.9645 89 -45.6403 90 -43.2497 91 -45.6403 92 -43.2497 93 -45.5465 94 -43.1992 95 -45.5465 96 -43.1992 E-fermi : -1.7634 XC(G=0): -4.2896 alpha+bet : -3.1374 Fermi energy: -1.7633940492 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4216 2.00000 2 -28.4038 2.00000 3 -26.4493 2.00000 4 -26.4416 2.00000 5 -25.7127 2.00000 6 -25.6466 2.00000 7 -25.4966 2.00000 8 -25.4474 2.00000 9 -25.3703 2.00000 10 -25.1955 2.00000 11 -25.0278 2.00000 12 -25.0248 2.00000 13 -24.5702 2.00000 14 -24.5669 2.00000 15 -24.3403 2.00000 16 -24.3187 2.00000 17 -24.2745 2.00000 18 -24.2527 2.00000 19 -24.2334 2.00000 20 -24.2328 2.00000 21 -24.0652 2.00000 22 -23.9523 2.00000 23 -23.2592 2.00000 24 -23.2338 2.00000 25 -23.1424 2.00000 26 -23.1406 2.00000 27 -22.1612 2.00000 28 -22.1612 2.00000 29 -21.7786 2.00000 30 -21.7735 2.00000 31 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-9.6366 2.00000 82 -9.5572 2.00000 83 -9.5188 2.00000 84 -9.3747 2.00000 85 -9.1362 2.00000 86 -8.7979 2.00000 87 -8.6525 2.00000 88 -8.6227 2.00000 89 -8.5309 2.00000 90 -8.4150 2.00000 91 -8.4128 2.00000 92 -8.3543 2.00000 93 -8.3422 2.00000 94 -8.2989 2.00000 95 -8.1222 2.00000 96 -8.1150 2.00000 97 -8.0772 2.00000 98 -8.0065 2.00000 99 -7.9584 2.00000 100 -7.9099 2.00000 101 -7.8877 2.00000 102 -7.8530 2.00000 103 -7.8013 2.00000 104 -7.7666 2.00000 105 -7.7524 2.00000 106 -7.7436 2.00000 107 -7.7127 2.00000 108 -7.6511 2.00000 109 -7.6508 2.00000 110 -7.6037 2.00000 111 -7.5702 2.00000 112 -7.4613 2.00000 113 -7.4227 2.00000 114 -7.2519 2.00000 115 -7.0679 2.00000 116 -6.9057 2.00000 117 -6.7750 2.00000 118 -6.7224 2.00000 119 -6.6828 2.00000 120 -6.6722 2.00000 121 -6.6506 2.00000 122 -6.6296 2.00000 123 -6.4220 2.00000 124 -6.4151 2.00000 125 -6.2395 2.00000 126 -6.2126 2.00000 127 -6.1137 2.00000 128 -6.0908 2.00000 129 -6.0560 2.00000 130 -5.9553 2.00000 131 -5.9454 2.00000 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.18973 -0.11394 15.11597 -0.017165 0.017183 0.023674 3.41550 4.83635 15.11597 -0.017165 0.017183 0.023674 6.94124 9.11617 21.20327 0.028465 0.010956 0.004518 3.33601 4.16587 21.20327 0.028465 0.010956 0.004518 3.20145 8.16174 18.95474 -0.035957 0.031448 -0.062861 3.83246 1.56724 12.61986 0.023731 -0.085631 -0.017876 6.80668 3.21145 18.95474 -0.035957 0.031448 -0.062861 0.22722 6.51753 12.61986 0.023731 -0.085631 -0.017876 0.84101 2.41324 18.74022 -0.012181 0.009291 0.022716 6.35318 7.48106 12.33631 0.012097 -0.010564 0.028099 4.44624 7.36353 18.74022 -0.012181 0.009291 0.022716 2.74794 2.53077 12.33631 0.012097 -0.010564 0.028099 3.29379 8.76649 20.39258 0.020476 -0.000813 -0.002298 3.89267 0.43821 11.72301 0.007279 0.084629 0.064291 6.89903 3.81619 20.39258 0.020476 -0.000813 -0.002298 0.28743 5.38851 11.72301 0.007279 0.084629 0.064291 3.06694 9.25756 18.02052 0.017028 -0.038686 0.060533 3.59664 1.00830 14.07772 -0.025079 0.019562 -0.056334 6.67217 4.30727 18.02052 0.017028 -0.038686 0.060533 -0.00859 5.95859 14.07772 -0.025079 0.019562 -0.056334 2.04177 7.23682 18.95729 0.000340 -0.011333 0.006601 5.14695 2.31555 12.70978 -0.039451 -0.027703 -0.046118 5.64701 2.28652 18.95729 0.000340 -0.011333 0.006601 1.54171 7.26584 12.70978 -0.039451 -0.027703 -0.046118 1.21338 0.70103 16.45524 -0.045190 0.036238 0.037716 5.39707 8.83508 14.25620 0.032748 -0.034082 -0.023862 4.81862 5.65133 16.45524 -0.045190 0.036238 0.037716 1.79183 3.88479 14.25620 0.032748 -0.034082 -0.023862 1.94865 5.14340 16.73468 -0.110468 0.028391 -0.108678 4.85483 4.68924 13.77652 0.016941 0.043430 0.037073 5.55389 0.19311 16.73468 -0.110468 0.028391 -0.108678 1.24959 9.63953 13.77652 0.016941 0.043430 0.037073 0.54399 7.77048 15.85472 0.059289 0.056499 0.022252 6.66882 1.92620 14.68357 0.057091 -0.005127 0.073874 4.14922 2.82019 15.85472 0.059289 0.056499 0.022252 3.06358 6.87649 14.68357 0.057091 -0.005127 0.073874 1.23221 0.60050 20.60270 -0.037408 0.053857 -0.021347 1.30286 7.91820 21.94864 -0.054077 -0.042665 0.016546 4.83744 5.55079 20.60270 -0.037408 0.053857 -0.021347 4.90809 2.96790 21.94864 -0.054077 -0.042665 0.016546 1.73179 5.43453 20.79488 -0.030028 -0.009422 -0.050989 1.94871 2.80809 22.06814 -0.061958 0.003038 -0.022630 5.33702 0.48424 20.79488 -0.030028 -0.009422 -0.050989 5.55395 7.75839 22.06814 -0.061958 0.003038 -0.022630 3.43472 5.11029 23.13654 0.021526 0.009706 -0.125966 3.25936 3.27951 19.42062 -0.014271 -0.011130 -0.018370 7.03995 0.16000 23.13654 0.021526 0.009706 -0.125966 6.86459 8.22981 19.42062 -0.014271 -0.011130 -0.018370 0.95605 1.36770 17.11905 0.013262 -0.031510 -0.030494 5.71907 8.31736 13.41133 0.002600 0.023825 0.054046 4.56128 6.31800 17.11905 0.013262 -0.031510 -0.030494 2.11383 3.36706 13.41133 0.002600 0.023825 0.054046 1.88888 0.14162 16.88452 0.021822 -0.028637 0.016420 4.71133 9.50925 13.98922 -0.014312 0.022846 -0.009332 5.49411 5.09191 16.88452 0.021822 -0.028637 0.016420 1.10609 4.55895 13.98922 -0.014312 0.022846 -0.009332 1.21980 4.55919 16.44262 0.102484 0.061231 0.029611 5.72318 5.18059 13.84713 -0.026913 -0.019860 0.009488 4.82504 9.50949 16.44262 0.102484 0.061231 0.029611 2.11794 0.23029 13.84713 -0.026913 -0.019860 0.009488 1.56547 6.04686 16.62969 0.029225 -0.094039 0.012895 4.97334 3.89761 13.17687 0.026923 -0.019023 -0.030070 5.17070 1.09657 16.62969 0.029225 -0.094039 0.012895 1.36810 8.84791 13.17687 0.026923 -0.019023 -0.030070 1.46707 7.85134 15.50949 -0.039716 -0.002960 0.018603 6.08532 2.03138 13.82547 -0.031603 0.009332 -0.068967 5.07231 2.90104 15.50949 -0.039716 -0.002960 0.018603 2.48009 6.98168 13.82547 -0.031603 0.009332 -0.068967 0.17898 7.07407 15.18265 -0.012983 -0.052572 -0.041790 0.28663 2.42518 14.49795 -0.020584 -0.028145 0.009243 3.78422 2.12377 15.18265 -0.012983 -0.052572 -0.041790 3.89187 7.37548 14.49795 -0.020584 -0.028145 0.009243 1.04954 1.17913 19.79059 0.024179 -0.002311 0.056047 1.22676 6.96450 21.68638 -0.002045 0.015495 0.007940 4.65477 6.12942 19.79059 0.024179 -0.002311 0.056047 4.83200 2.01420 21.68638 -0.002045 0.015495 0.007940 2.05943 0.07993 20.39857 0.014746 -0.019698 -0.028342 2.12291 8.19509 21.44098 0.008586 0.027228 0.001656 5.66467 5.03022 20.39857 0.014746 -0.019698 -0.028342 5.72814 3.24479 21.44098 0.008586 0.027228 0.001656 0.93457 4.85947 20.55984 0.038537 0.048447 0.013807 1.05684 3.20783 22.07324 0.062188 -0.060030 -0.064070 4.53981 -0.09082 20.55984 0.038537 0.048447 0.013807 4.66207 8.15813 22.07324 0.062188 -0.060030 -0.064070 1.88864 6.03542 19.98775 0.002176 -0.003426 0.027420 1.78769 1.94929 21.57797 -0.007107 0.030441 0.032435 5.49387 1.08512 19.98775 0.002176 -0.003426 0.027420 5.39292 6.89959 21.57797 -0.007107 0.030441 0.032435 2.64924 5.52801 23.52514 -0.041175 0.035364 0.031262 2.43408 3.09342 18.91061 0.005179 0.021487 0.006788 6.25448 0.57772 23.52514 -0.041175 0.035364 0.031262 6.03932 8.04371 18.91061 0.005179 0.021487 0.006788 0.18350 -0.45750 23.79742 0.024946 -0.067500 0.087021 0.44250 7.90131 18.92229 0.005807 0.006943 0.017820 3.78874 4.49280 23.79742 0.024946 -0.067500 0.087021 4.04774 2.95101 18.92229 0.005807 0.006943 0.017820 ----------------------------------------------------------------------------------- total drift: 0.008261 0.057699 -0.039492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6551767133 eV energy without entropy= -504.6491196410 energy(sigma->0) = -504.65214818 d Force = 0.4220268E-03[-0.170E-03, 0.101E-02] d Energy = 0.4938878E-03-0.719E-04 d Force =-0.7146492E+01[-0.712E+01,-0.717E+01] d Ewald =-0.7146535E+01 0.434E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2165413E-02 (-0.2246495E+00) number of electron 320.0000015 magnetization augmentation part 24.2810473 magnetization free energy = -0.499364925041E+03 energy without entropy= -0.499359243638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4210939E-02 (-0.4589419E-02) number of electron 320.0000015 magnetization augmentation part 24.2784708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 0.9520 free energy = -0.499369135980E+03 energy without entropy= -0.499362580761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1855004E-03 (-0.8294896E-04) number of electron 320.0000015 magnetization augmentation part 24.2828520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 0.9595 1.5201 free energy = -0.499368950480E+03 energy without entropy= -0.499363842722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.8775948E-04 (-0.6103271E-04) number of electron 320.0000015 magnetization augmentation part 24.2755653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 2.0490 0.9660 0.4324 free energy = -0.499369038239E+03 energy without entropy= -0.499360913019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1288173E-03 (-0.2917241E-04) number of electron 320.0000015 magnetization augmentation part 24.2822506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 2.3540 1.0196 1.0196 0.3777 free energy = -0.499368909422E+03 energy without entropy= -0.499363440547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5632930E-05 (-0.6697528E-05) number of electron 320.0000015 magnetization augmentation part 24.2822506 magnetization free energy = -0.499368903789E+03 energy without entropy= -0.499362924216E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5698 2 -41.5698 3 -44.6265 4 -44.6265 5 -99.9902 6 -95.9444 7 -99.9902 8 -95.9444 9 -79.7801 10 -75.6211 11 -79.7801 12 -75.6211 13 -80.0420 14 -75.2172 15 -80.0420 16 -75.2172 17 -79.3134 18 -76.0792 19 -79.3134 20 -76.0792 21 -79.6548 22 -75.8699 23 -79.6548 24 -75.8700 25 -78.4290 26 -77.0110 27 -78.4290 28 -77.0110 29 -78.4927 30 -76.5172 31 -78.4927 32 -76.5172 33 -77.5278 34 -77.2604 35 -77.5278 36 -77.2604 37 -80.7292 38 -80.6958 39 -80.7292 40 -80.6958 41 -80.5975 42 -80.8377 43 -80.5975 44 -80.8377 45 -81.7359 46 -79.8911 47 -81.7359 48 -79.8911 49 -42.3602 50 -39.3669 51 -42.3602 52 -39.3669 53 -42.2078 54 -40.3086 55 -42.2078 56 -40.3086 57 -42.3101 58 -39.7562 59 -42.3101 60 -39.7562 61 -42.0348 62 -39.6503 63 -42.0348 64 -39.6503 65 -41.2880 66 -39.6186 67 -41.2880 68 -39.6186 69 -40.0775 70 -40.9618 71 -40.0775 72 -40.9618 73 -43.5999 74 -44.2092 75 -43.5999 76 -44.2092 77 -44.0355 78 -43.9458 79 -44.0355 80 -43.9458 81 -43.7127 82 -44.8040 83 -43.7127 84 -44.8040 85 -43.4501 86 -43.9755 87 -43.4501 88 -43.9755 89 -45.6352 90 -43.2479 91 -45.6352 92 -43.2479 93 -45.5379 94 -43.1972 95 -45.5379 96 -43.1972 E-fermi : -1.7615 XC(G=0): -4.2890 alpha+bet : -3.1374 Fermi energy: -1.7614682259 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4276 2.00000 2 -28.4097 2.00000 3 -26.4440 2.00000 4 -26.4362 2.00000 5 -25.7168 2.00000 6 -25.6501 2.00000 7 -25.4980 2.00000 8 -25.4494 2.00000 9 -25.3792 2.00000 10 -25.2008 2.00000 11 -25.0332 2.00000 12 -25.0320 2.00000 13 -24.5714 2.00000 14 -24.5675 2.00000 15 -24.3404 2.00000 16 -24.3189 2.00000 17 -24.2780 2.00000 18 -24.2560 2.00000 19 -24.2387 2.00000 20 -24.2378 2.00000 21 -24.0712 2.00000 22 -23.9584 2.00000 23 -23.2605 2.00000 24 -23.2353 2.00000 25 -23.1429 2.00000 26 -23.1411 2.00000 27 -22.1621 2.00000 28 -22.1618 2.00000 29 -21.7708 2.00000 30 -21.7651 2.00000 31 -21.5303 2.00000 32 -21.4474 2.00000 33 -21.1893 2.00000 34 -21.0870 2.00000 35 -20.2798 2.00000 36 -20.2228 2.00000 37 -20.2020 2.00000 38 -20.1696 2.00000 39 -20.0066 2.00000 40 -19.9333 2.00000 41 -14.7692 2.00000 42 -14.3560 2.00000 43 -14.3097 2.00000 44 -14.2990 2.00000 45 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-8.1128 2.00000 97 -8.0788 2.00000 98 -8.0058 2.00000 99 -7.9592 2.00000 100 -7.9132 2.00000 101 -7.8917 2.00000 102 -7.8555 2.00000 103 -7.8028 2.00000 104 -7.7708 2.00000 105 -7.7539 2.00000 106 -7.7486 2.00000 107 -7.7119 2.00000 108 -7.6544 2.00000 109 -7.6543 2.00000 110 -7.6066 2.00000 111 -7.5718 2.00000 112 -7.4609 2.00000 113 -7.4221 2.00000 114 -7.2497 2.00000 115 -7.0655 2.00000 116 -6.9031 2.00000 117 -6.7745 2.00000 118 -6.7206 2.00000 119 -6.6818 2.00000 120 -6.6719 2.00000 121 -6.6488 2.00000 122 -6.6269 2.00000 123 -6.4180 2.00000 124 -6.4136 2.00000 125 -6.2378 2.00000 126 -6.2152 2.00000 127 -6.1175 2.00000 128 -6.0969 2.00000 129 -6.0618 2.00000 130 -5.9580 2.00000 131 -5.9432 2.00000 132 -5.9001 2.00000 133 -5.3456 2.00000 134 -5.2871 2.00000 135 -5.2858 2.00000 136 -5.1950 2.00000 137 -5.0123 2.00000 138 -4.9571 2.00000 139 -4.8005 2.00000 140 -4.6787 2.00000 141 -4.4774 2.00000 142 -4.4141 2.00000 143 -4.3394 2.00000 144 -4.2232 2.00000 145 -4.1880 2.00000 146 -4.0800 2.00000 147 -3.8589 2.00000 148 -3.8315 2.00000 149 -3.7101 2.00000 150 -3.7077 2.00000 151 -3.6085 2.00000 152 -3.5916 2.00000 153 -3.4387 2.00000 154 -3.3445 2.00000 155 -2.3884 2.00000 156 -2.3281 2.00000 157 -2.1546 2.00000 158 -2.0578 2.00000 159 -1.8580 1.99366 160 -1.8264 1.93356 161 -1.7199 0.23934 162 -0.5471 0.00000 163 -0.0825 0.00000 164 0.1530 0.00000 165 0.7163 0.00000 166 1.0672 0.00000 167 1.4208 0.00000 168 1.6857 0.00000 169 1.7931 0.00000 170 1.8762 0.00000 171 1.9862 0.00000 172 2.1417 0.00000 173 2.4077 0.00000 174 2.4887 0.00000 175 2.6809 0.00000 176 2.6812 0.00000 177 2.7973 0.00000 178 2.8738 0.00000 179 2.8913 0.00000 180 3.0022 0.00000 181 3.0100 0.00000 182 3.0989 0.00000 183 3.1619 0.00000 184 3.2073 0.00000 185 3.2617 0.00000 186 3.4771 0.00000 187 3.5084 0.00000 188 3.6504 0.00000 189 3.6607 0.00000 190 3.7687 0.00000 191 3.8444 0.00000 192 3.9559 0.00000 193 3.9908 0.00000 194 4.1330 0.00000 195 4.1393 0.00000 196 4.2111 0.00000 197 4.3150 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0.003 -0.007 0.043 -0.008 0.022 -0.001 -0.015 -0.007 0.006 0.002 0.001 -0.001 0.008 0.012 0.008 -0.008 0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289214 Edisp (eV): -5.28941 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78774.65631 79003.15980-85589.16202 -345.14926 460.87096 211.08295 Hartree 83527.76889 83811.16791-77878.78725 -152.63760 219.80882 139.87736 E(xc) -1470.02960 -1470.09715 -1473.36149 -0.92980 1.25889 0.47298 Local ************************159105.60527 453.46899 -627.38402 -340.88179 n-local -843.18387 -836.43059 -854.96045 -2.58130 1.58319 0.62767 augment 205.93369 210.10949 219.77028 2.85073 -3.51313 -0.53721 Kinetic 6050.65932 6097.25401 6260.57481 45.17150 -52.52051 -10.92327 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72913 -6.65312 -5.84450 0.03903 0.02855 -0.01339 ------------------------------------------------------------------------------------- Total 2.37051 -2.07252 -3.42671 0.23229 0.13276 -0.29470 in kB 2.04623 -1.78901 -2.95794 0.20051 0.11460 -0.25439 external pressure = -0.90 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.003962 0.017484 0.007919 2.06157 0.08008 20.40107 0.013511 -0.022849 -0.033924 2.12356 8.19502 21.44317 -0.017593 0.021828 0.012702 5.66680 5.03037 20.40107 0.013511 -0.022849 -0.033924 5.72879 3.24472 21.44317 -0.017593 0.021828 0.012702 0.93560 4.86093 20.56079 0.019798 0.038227 0.006016 1.05423 3.21174 22.05652 0.037900 -0.052788 -0.063351 4.54084 -0.08936 20.56079 0.019798 0.038227 0.006016 4.65947 8.16204 22.05652 0.037900 -0.052788 -0.063351 1.88979 6.03601 19.98854 0.001100 0.001939 0.020920 1.78958 1.95065 21.57948 -0.009814 0.018564 0.028740 5.49503 1.08571 19.98854 0.001100 0.001939 0.020920 5.39482 6.90094 21.57948 -0.009814 0.018564 0.028740 2.64842 5.53023 23.52437 -0.027877 0.029197 0.020445 2.43502 3.09264 18.91164 0.009876 0.023521 0.010065 6.25366 0.57994 23.52437 -0.027877 0.029197 0.020445 6.04025 8.04293 18.91164 0.009876 0.023521 0.010065 0.18156 -0.45583 23.79965 0.012399 -0.043200 0.055934 0.44382 7.90209 18.92211 -0.004887 0.013035 0.026130 3.78680 4.49447 23.79965 0.012399 -0.043200 0.055934 4.04905 2.95179 18.92211 -0.004887 0.013035 0.026130 ----------------------------------------------------------------------------------- total drift: 0.008693 0.065411 -0.017370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6583114788 eV energy without entropy= -504.6523319057 energy(sigma->0) = -504.65532169 d Force = 0.3229489E-02[ 0.278E-02, 0.368E-02] d Energy = 0.3134766E-02 0.947E-04 d Force = 0.1937183E+01[ 0.197E+01, 0.190E+01] d Ewald = 0.1937187E+01-0.388E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003135 1 .order -0.003229 -0.003676 -0.002783 (g-gl).g = 0.231E-01 g.g = 0.215E-01 gl.gl = 0.186E-01 g(Force) = 0.215E-01 g(Stress)= 0.000E+00 ortho = 0.891E-03 gamma = 1.23962 trial = 0.16231 opt step = 0.64924 (harmonic = 0.66815) maximal distance =0.01828852 next E = -504.662743 (d E = -0.00757) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3503232E-01 (-0.2015955E+01) number of electron 320.0000014 magnetization augmentation part 24.2833707 magnetization free energy = -0.499333877105E+03 energy without entropy= -0.499329716524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3779511E-01 (-0.4090209E-01) number of electron 320.0000014 magnetization augmentation part 24.2796476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.499371672218E+03 energy without entropy= -0.499365764628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1697271E-02 (-0.6911394E-03) number of electron 320.0000014 magnetization augmentation part 24.2862963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 0.9816 1.7486 free energy = -0.499369974947E+03 energy without entropy= -0.499366412098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6567776E-04 (-0.5131441E-03) number of electron 320.0000014 magnetization augmentation part 24.2745198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2181 2.0999 0.9381 0.6162 free energy = -0.499370040625E+03 energy without entropy= -0.499361887715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1923332E-03 (-0.1590714E-03) number of electron 320.0000014 magnetization augmentation part 24.2869131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 2.3644 1.0400 1.0400 0.4445 free energy = -0.499369848292E+03 energy without entropy= -0.499366527749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8815934E-04 (-0.4221657E-04) number of electron 320.0000014 magnetization augmentation part 24.2835150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 2.4102 1.1075 1.1075 0.7231 0.4558 free energy = -0.499369760132E+03 energy without entropy= -0.499365166391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4897880E-05 (-0.6962197E-05) number of electron 320.0000014 magnetization augmentation part 24.2835150 magnetization free energy = -0.499369765030E+03 energy without entropy= -0.499365077342E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5627 2 -41.5627 3 -44.6282 4 -44.6282 5-100.0058 6 -95.9388 7-100.0058 8 -95.9388 9 -79.7899 10 -75.6086 11 -79.7899 12 -75.6086 13 -80.0669 14 -75.2230 15 -80.0669 16 -75.2230 17 -79.3315 18 -76.0749 19 -79.3315 20 -76.0749 21 -79.6713 22 -75.8590 23 -79.6713 24 -75.8590 25 -78.4286 26 -77.0079 27 -78.4286 28 -77.0079 29 -78.4803 30 -76.5071 31 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6631256397 eV energy without entropy= -504.6584379514 energy(sigma->0) = -504.66078180 d Force = 0.4832111E-02[ 0.132E-02, 0.835E-02] d Energy = 0.4814161E-02 0.179E-04 d Force = 0.6209699E+01[ 0.651E+01, 0.591E+01] d Ewald = 0.6210369E+01-0.670E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4544350E-02 (-0.4335996E+00) number of electron 320.0000010 magnetization augmentation part 24.2857263 magnetization free energy = -0.499365215783E+03 energy without entropy= -0.499360814266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8202780E-02 (-0.8830828E-02) number of electron 320.0000010 magnetization augmentation part 24.2852074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 0.9955 free energy = -0.499373418563E+03 energy without entropy= -0.499368975153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3864908E-03 (-0.1449286E-03) number of electron 320.0000010 magnetization augmentation part 24.2864838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 0.9854 1.9747 free energy = -0.499373032072E+03 energy without entropy= -0.499368827673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2633874E-04 (-0.1166511E-03) number of electron 320.0000010 magnetization augmentation part 24.2857830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.2246 0.9576 0.9576 free energy = -0.499373005733E+03 energy without entropy= -0.499368380592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6734648E-05 (-0.2238424E-04) number of electron 320.0000010 magnetization augmentation part 24.2872922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 2.3637 1.0427 1.0427 0.7017 free energy = -0.499373012468E+03 energy without entropy= -0.499368994681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1762328E-05 (-0.5380312E-05) number of electron 320.0000010 magnetization augmentation part 24.2872922 magnetization free energy = -0.499373014230E+03 energy without entropy= -0.499368551104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5670 2 -41.5670 3 -44.6322 4 -44.6322 5-100.0164 6 -95.9353 7-100.0164 8 -95.9353 9 -79.8069 10 -75.6016 11 -79.8069 12 -75.6016 13 -80.0726 14 -75.2086 15 -80.0726 16 -75.2086 17 -79.3504 18 -76.0806 19 -79.3504 20 -76.0806 21 -79.6736 22 -75.8588 23 -79.6736 24 -75.8588 25 -78.4380 26 -77.0132 27 -78.4380 28 -77.0132 29 -78.4817 30 -76.5109 31 -78.4817 32 -76.5109 33 -77.5254 34 -77.2449 35 -77.5254 36 -77.2449 37 -80.7437 38 -80.7068 39 -80.7437 40 -80.7068 41 -80.6307 42 -80.8178 43 -80.6307 44 -80.8178 45 -81.7258 46 -79.9015 47 -81.7258 48 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-0.012579 1.79764 1.95647 21.58644 -0.018694 -0.008598 0.031062 5.50004 1.08852 19.99205 0.000189 0.031913 -0.012579 5.40288 6.90677 21.58644 -0.018694 -0.008598 0.031062 2.64504 5.54006 23.52082 0.045534 -0.004782 -0.031290 2.43945 3.08962 18.91643 0.006989 0.025844 0.000157 6.25028 0.58976 23.52082 0.045534 -0.004782 -0.031290 6.04469 8.03991 18.91643 0.006989 0.025844 0.000157 0.17275 -0.44811 23.80891 -0.016203 0.018186 -0.027193 0.44912 7.90591 18.92200 -0.007961 0.016345 0.027003 3.77798 4.50219 23.80891 -0.016203 0.018186 -0.027193 4.05436 2.95561 18.92200 -0.007961 0.016345 0.027003 ----------------------------------------------------------------------------------- total drift: 0.018359 0.001778 0.021711 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6681790750 eV energy without entropy= -504.6637159486 energy(sigma->0) = -504.66594751 d Force = 0.4944998E-02[ 0.388E-02, 0.601E-02] d Energy = 0.5053435E-02-0.108E-03 d Force = 0.2984599E+01[ 0.305E+01, 0.292E+01] d Ewald = 0.2984641E+01-0.417E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005053 1 .order -0.004945 -0.006014 -0.003876 (g-gl).g = 0.185E-01 g.g = 0.208E-01 gl.gl = 0.215E-01 g(Force) = 0.208E-01 g(Stress)= 0.000E+00 ortho = 0.270E-02 gamma = 0.86041 trial = 0.25970 opt step = 0.54663 (harmonic = 0.73039) maximal distance =0.01279652 next E = -504.670466 (d E = -0.00734) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8098675E-02 (-0.5275386E+00) number of electron 320.0000005 magnetization augmentation part 24.2886672 magnetization free energy = -0.499364913793E+03 energy without entropy= -0.499360955475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9881450E-02 (-0.1064963E-01) number of electron 320.0000005 magnetization augmentation part 24.2884094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 1.0009 free energy = -0.499374795243E+03 energy without entropy= -0.499370939804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4790297E-03 (-0.1751272E-03) number of electron 320.0000005 magnetization augmentation part 24.2893225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 0.9825 1.9844 free energy = -0.499374316213E+03 energy without entropy= -0.499370561375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3503332E-04 (-0.1430882E-03) number of electron 320.0000005 magnetization augmentation part 24.2894587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 2.2313 0.9882 0.9882 free energy = -0.499374281180E+03 energy without entropy= -0.499370418197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2934008E-05 (-0.2860502E-04) number of electron 320.0000005 magnetization augmentation part 24.2897357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.3918 1.0640 1.0640 0.8086 free energy = -0.499374284114E+03 energy without entropy= -0.499370577569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6035239E-05 (-0.3678343E-05) number of electron 320.0000005 magnetization augmentation part 24.2897357 magnetization free energy = -0.499374290149E+03 energy without entropy= -0.499370475529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5750 2 -41.5750 3 -44.6350 4 -44.6350 5-100.0279 6 -95.9342 7-100.0279 8 -95.9342 9 -79.8260 10 -75.5975 11 -79.8260 12 -75.5975 13 -80.0788 14 -75.1960 15 -80.0788 16 -75.1960 17 -79.3714 18 -76.0900 19 -79.3714 20 -76.0900 21 -79.6758 22 -75.8632 23 -79.6758 24 -75.8632 25 -78.4498 26 -77.0221 27 -78.4498 28 -77.0221 29 -78.4844 30 -76.5181 31 -78.4844 32 -76.5181 33 -77.5266 34 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6714517201 eV energy without entropy= -504.6676370994 energy(sigma->0) = -504.66954441 d Force = 0.3116580E-02[ 0.195E-02, 0.428E-02] d Energy = 0.3272645E-02-0.156E-03 d Force = 0.3455311E+01[ 0.354E+01, 0.337E+01] d Ewald = 0.3455421E+01-0.110E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4187694E-01 (-0.2101667E+01) number of electron 319.9999997 magnetization augmentation part 24.2925001 magnetization free energy = -0.499332407177E+03 energy without entropy= -0.499329161080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3891260E-01 (-0.4211375E-01) number of electron 319.9999997 magnetization augmentation part 24.2943494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 1.0008 free energy = -0.499371319776E+03 energy without entropy= -0.499368544873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2015250E-02 (-0.6984826E-03) number of electron 319.9999997 magnetization augmentation part 24.2942155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 0.9823 1.9626 free energy = -0.499369304526E+03 energy without entropy= -0.499366561788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2179521E-03 (-0.5666203E-03) number of electron 319.9999997 magnetization augmentation part 24.2948424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 2.2196 0.9955 0.9955 free energy = -0.499369086574E+03 energy without entropy= -0.499366449506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5187641E-05 (-0.1161177E-03) number of electron 319.9999997 magnetization augmentation part 24.2944784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 2.3924 1.0693 1.0693 0.8162 free energy = -0.499369091762E+03 energy without entropy= -0.499366386846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2123302E-04 (-0.1398021E-04) number of electron 319.9999997 magnetization augmentation part 24.2945812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 2.4300 1.1723 1.1723 0.9776 0.9776 free energy = -0.499369112995E+03 energy without entropy= -0.499366491850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6589085E-05 (-0.1230600E-05) number of electron 319.9999997 magnetization augmentation part 24.2945812 magnetization free energy = -0.499369119584E+03 energy without entropy= -0.499366435982E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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----------------------------------------------------------------------------------- -0.20495 -0.12694 15.11656 0.027819 0.044932 0.027635 3.40029 4.82335 15.11656 0.027819 0.044932 0.027635 6.94994 9.12360 21.20621 0.003289 -0.000327 0.036431 3.34470 4.17330 21.20621 0.003289 -0.000327 0.036431 3.21775 8.16432 18.97572 -0.243549 -0.156731 0.252718 3.82632 1.55223 12.62468 -0.053836 -0.139898 -0.217518 6.82299 3.21402 18.97572 -0.243549 -0.156731 0.252718 0.22109 6.50253 12.62468 -0.053836 -0.139898 -0.217518 0.85528 2.42041 18.76210 0.059948 -0.003072 -0.068893 6.34546 7.45891 12.32523 -0.018425 0.009735 0.032670 4.46051 7.37070 18.76210 0.059948 -0.003072 -0.068893 2.74022 2.50861 12.32523 -0.018425 0.009735 0.032670 3.31099 8.75855 20.42517 0.028990 0.009134 -0.019906 3.89447 0.41249 11.74122 0.007270 0.082650 0.086742 6.91622 3.80826 20.42517 0.028990 0.009134 -0.019906 0.28923 5.36278 11.74122 0.007270 0.082650 0.086742 3.07084 9.27008 18.06271 0.059600 0.135693 -0.126075 3.58161 1.00888 14.08197 0.028203 -0.004255 0.137335 6.67608 4.31979 18.06271 0.059600 0.135693 -0.126075 -0.02363 5.95918 14.08197 0.028203 -0.004255 0.137335 2.05660 7.23915 18.97557 0.096316 0.039407 -0.023791 5.13460 2.30470 12.71015 0.133150 0.049871 0.049396 5.66184 2.28885 18.97557 0.096316 0.039407 -0.023791 1.52937 7.25500 12.71015 0.133150 0.049871 0.049396 1.19556 0.67613 16.47566 0.019593 -0.076987 -0.024516 5.40036 8.81331 14.24377 -0.006732 0.019826 0.076719 4.80080 5.62642 16.47566 0.019593 -0.076987 -0.024516 1.79513 3.86302 14.24377 -0.006732 0.019826 0.076719 1.91966 5.17746 16.70027 0.169113 0.053263 0.022413 4.85810 4.67447 13.79451 -0.183687 -0.245830 -0.083659 5.52489 0.22716 16.70027 0.169113 0.053263 0.022413 1.25286 9.62477 13.79451 -0.183687 -0.245830 -0.083659 0.55111 7.75718 15.85490 0.046953 -0.070972 -0.125768 6.69095 1.91349 14.67674 -0.217549 -0.034033 -0.098115 4.15634 2.80688 15.85490 0.046953 -0.070972 -0.125768 3.08572 6.86378 14.67674 -0.217549 -0.034033 -0.098115 1.24307 0.59374 20.61237 0.131294 -0.050989 0.037462 1.29049 7.91625 21.94836 -0.021159 0.058103 0.098728 4.84830 5.54404 20.61237 0.131294 -0.050989 0.037462 4.89572 2.96596 21.94836 -0.021159 0.058103 0.098728 1.73746 5.44591 20.80186 0.062153 -0.038874 0.057472 1.91517 2.84173 22.05574 -0.060811 0.047029 -0.058768 5.34269 0.49562 20.80186 0.062153 -0.038874 0.057472 5.52041 7.79203 22.05574 -0.060811 0.047029 -0.058768 3.43723 5.12778 23.14164 -0.146307 0.050426 0.048781 3.27263 3.29301 19.41571 -0.060001 0.069774 0.134941 7.04247 0.17749 23.14164 -0.146307 0.050426 0.048781 6.87786 8.24330 19.41571 -0.060001 0.069774 0.134941 0.94577 1.36180 17.11855 0.007128 0.024819 0.047329 5.72576 8.29352 13.40305 0.013788 -0.005268 -0.052317 4.55101 6.31209 17.11855 0.007128 0.024819 0.047329 2.12053 3.34322 13.40305 0.013788 -0.005268 -0.052317 1.87513 0.12434 16.91052 -0.034147 0.026321 0.000225 4.70991 9.47851 13.97488 0.002387 0.018684 -0.039099 5.48037 5.07463 16.91052 -0.034147 0.026321 0.000225 1.10467 4.52821 13.97488 0.002387 0.018684 -0.039099 1.18223 4.60371 16.43505 -0.138319 -0.141517 -0.067732 5.71703 5.17210 13.85557 0.144621 0.071541 0.017940 4.78746 9.55401 16.43505 -0.138319 -0.141517 -0.067732 2.11180 0.22181 13.85557 0.144621 0.071541 0.017940 1.55268 6.08325 16.57940 -0.035260 0.058706 0.004180 4.97114 3.88124 13.18688 0.025777 0.117005 0.067901 5.15792 1.13296 16.57940 -0.035260 0.058706 0.004180 1.36591 8.83153 13.18688 0.025777 0.117005 0.067901 1.46371 7.86872 15.48826 -0.092952 -0.007482 0.042299 6.09864 2.01667 13.81899 0.042510 0.008303 0.057997 5.06894 2.91843 15.48826 -0.092952 -0.007482 0.042299 2.49340 6.96696 13.81899 0.042510 0.008303 0.057997 0.18596 7.05329 15.17326 0.032150 0.074493 0.042346 0.30705 2.40494 14.48057 0.104936 0.038925 -0.012222 3.79120 2.10300 15.17326 0.032150 0.074493 0.042346 3.91229 7.35524 14.48057 0.104936 0.038925 -0.012222 1.06771 1.17238 19.80440 0.012340 0.033164 -0.015050 1.22293 6.96524 21.68468 -0.009169 -0.089514 -0.032257 4.67295 6.12267 19.80440 0.012340 0.033164 -0.015050 4.82817 2.01495 21.68468 -0.009169 -0.089514 -0.032257 2.08106 0.07979 20.42077 -0.119664 0.023240 -0.018274 2.12408 8.19469 21.46534 -0.016973 0.020929 -0.011679 5.68630 5.03008 20.42077 -0.119664 0.023240 -0.018274 5.72931 3.24439 21.46534 -0.016973 0.020929 -0.011679 0.94288 4.87453 20.56833 -0.047637 0.014245 -0.029461 1.03247 3.24330 21.90345 0.056767 -0.106057 -0.058319 4.54812 -0.07576 20.56833 -0.047637 0.014245 -0.029461 4.63771 8.19360 21.90345 0.056767 -0.106057 -0.058319 1.89995 6.04224 19.99581 0.010890 0.076765 -0.062045 1.80550 1.96233 21.59441 -0.021193 0.009943 0.064594 5.50518 1.09194 19.99581 0.010890 0.076765 -0.062045 5.41073 6.91263 21.59441 -0.021193 0.009943 0.064594 2.64203 5.55057 23.51673 0.144542 -0.054831 -0.090775 2.44481 3.08736 18.92202 -0.050845 0.006908 -0.064954 6.24727 0.60027 23.51673 0.144542 -0.054831 -0.090775 6.05005 8.03765 18.92202 -0.050845 0.006908 -0.064954 0.16282 -0.43910 23.81740 0.013850 -0.028600 0.011920 0.45358 7.91081 18.92336 0.092836 -0.038598 -0.054983 3.76806 4.51119 23.81740 0.013850 -0.028600 0.011920 4.05882 2.96051 18.92336 0.092836 -0.038598 -0.054983 ----------------------------------------------------------------------------------- total drift: -0.034157 0.025295 0.003593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6702404930 eV energy without entropy= -504.6675568910 energy(sigma->0) = -504.66889869 d Force =-0.1499085E-02[-0.690E-02, 0.390E-02] d Energy =-0.1211227E-02-0.288E-03 d Force = 0.7400174E+01[ 0.772E+01, 0.708E+01] d Ewald = 0.7401723E+01-0.155E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1070872E-01 (-0.8555511E+00) number of electron 320.0000001 magnetization augmentation part 24.2931738 magnetization free energy = -0.499358404275E+03 energy without entropy= -0.499355537214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1616293E-01 (-0.1756125E-01) number of electron 320.0000001 magnetization augmentation part 24.2950479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.499374567209E+03 energy without entropy= -0.499371368962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8277045E-03 (-0.2985936E-03) number of electron 320.0000001 magnetization augmentation part 24.2918817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 0.9821 1.9548 free energy = -0.499373739505E+03 energy without entropy= -0.499370350826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6734429E-04 (-0.2478998E-03) number of electron 320.0000001 magnetization augmentation part 24.2911116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 2.2136 0.9852 0.9852 free energy = -0.499373672160E+03 energy without entropy= -0.499370451715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1128432E-05 (-0.4795872E-04) number of electron 320.0000001 magnetization augmentation part 24.2908651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.3905 1.0600 1.0600 0.8166 free energy = -0.499373673289E+03 energy without entropy= -0.499370191364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8196515E-05 (-0.6976918E-05) number of electron 320.0000001 magnetization augmentation part 24.2908651 magnetization free energy = -0.499373681485E+03 energy without entropy= -0.499370369530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5826 2 -41.5826 3 -44.6385 4 -44.6385 5-100.0401 6 -95.9333 7-100.0401 8 -95.9333 9 -79.8439 10 -75.5946 11 -79.8439 12 -75.5946 13 -80.0853 14 -75.1862 15 -80.0853 16 -75.1862 17 -79.3906 18 -76.0960 19 -79.3906 20 -76.0960 21 -79.6818 22 -75.8672 23 -79.6818 24 -75.8672 25 -78.4617 26 -77.0288 27 -78.4617 28 -77.0288 29 -78.4908 30 -76.5239 31 -78.4908 32 -76.5239 33 -77.5288 34 -77.2569 35 -77.5288 36 -77.2569 37 -80.7580 38 -80.7187 39 -80.7580 40 -80.7187 41 -80.6419 42 -80.7973 43 -80.6419 44 -80.7973 45 -81.7160 46 -79.9189 47 -81.7160 48 -79.9189 49 -42.4231 50 -39.3691 51 -42.4231 52 -39.3691 53 -42.2404 54 -40.3597 55 -42.2404 56 -40.3597 57 -42.3844 58 -39.8007 59 -42.3844 60 -39.8007 61 -42.0265 62 -39.6149 63 -42.0265 64 -39.6149 65 -41.3001 66 -39.6009 67 -41.3001 68 -39.6009 69 -40.0038 70 -40.9778 71 -40.0038 72 -40.9778 73 -43.6783 74 -44.2542 75 -43.6783 76 -44.2542 77 -44.0515 78 -43.9794 79 -44.0515 80 -43.9794 81 -43.8126 82 -44.6942 83 -43.8126 84 -44.6942 85 -43.4996 86 -44.0063 87 -43.4996 88 -44.0063 89 -45.5780 90 -43.2960 91 -45.5780 92 -43.2960 93 -45.5132 94 -43.2524 95 -45.5132 96 -43.2524 E-fermi : -1.7353 XC(G=0): 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0.026 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289168 Edisp (eV): -5.29860 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78762.56073 79003.24783-85592.40350 -352.10633 430.47093 237.23627 Hartree 83505.07645 83792.74366-77857.71828 -159.63016 209.35311 151.55216 E(xc) -1470.27516 -1470.27938 -1473.64817 -0.91155 1.16048 0.56673 Local ************************159084.56428 469.11932 -592.41452 -374.71749 n-local -843.31204 -836.44072 -855.69954 -2.91750 1.28461 0.68632 augment 205.98747 209.99923 220.03076 2.76996 -3.17079 -0.81101 Kinetic 6051.32401 6095.82214 6264.95328 44.52882 -47.20606 -14.99016 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73931 -6.60796 -5.84493 0.05631 -0.02529 -0.01928 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----------------------------------------------------------------------------------- total drift: -0.036651 0.013209 0.009765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6722826179 eV energy without entropy= -504.6689706629 energy(sigma->0) = -504.67062664 d Force = 0.2001453E-02[-0.405E-03, 0.441E-02] d Energy = 0.2042125E-02-0.407E-04 d Force =-0.4802657E+01[-0.467E+01,-0.493E+01] d Ewald =-0.4803099E+01 0.442E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1845306E-02 (-0.2236361E+00) number of electron 319.9999999 magnetization augmentation part 24.2911911 magnetization free energy = -0.499371827983E+03 energy without entropy= -0.499368849586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4126913E-02 (-0.4480709E-02) number of electron 319.9999999 magnetization augmentation part 24.2910276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 0.9824 free energy = -0.499375954897E+03 energy without entropy= -0.499372855845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2157021E-03 (-0.7426866E-04) number of electron 319.9999999 magnetization augmentation part 24.2920684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 1.0038 1.8594 free energy = -0.499375739195E+03 energy without entropy= -0.499372803562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2183922E-04 (-0.5663760E-04) number of electron 319.9999999 magnetization augmentation part 24.2917045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.1899 0.9882 0.9882 free energy = -0.499375717355E+03 energy without entropy= -0.499372608198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1692802E-05 (-0.1071377E-04) number of electron 319.9999999 magnetization augmentation part 24.2922634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.3866 1.0763 1.0763 0.7541 free energy = -0.499375719048E+03 energy without entropy= -0.499372788329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1465938E-05 (-0.1703963E-05) number of electron 319.9999999 magnetization augmentation part 24.2922634 magnetization free energy = -0.499375720514E+03 energy without entropy= -0.499372698130E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5831 2 -41.5831 3 -44.6402 4 -44.6402 5-100.0467 6 -95.9303 7-100.0467 8 -95.9303 9 -79.8506 10 -75.5904 11 -79.8506 12 -75.5904 13 -80.0949 14 -75.1858 15 -80.0949 16 -75.1858 17 -79.3918 18 -76.0975 19 -79.3918 20 -76.0975 21 -79.6932 22 -75.8576 23 -79.6932 24 -75.8576 25 -78.4648 26 -77.0308 27 -78.4648 28 -77.0308 29 -78.4848 30 -76.5242 31 -78.4848 32 -76.5242 33 -77.5259 34 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0.134E-03 0.441E-04 0.655E-04 -.313E+02 0.492E+02 -.242E+03 0.344E+02 -.546E+02 0.248E+03 -.310E+01 0.540E+01 -.570E+01 0.177E-03 -.866E-04 -.193E-03 -.329E+02 0.214E+02 -.630E+01 0.393E+02 -.240E+02 0.233E+01 -.635E+01 0.262E+01 0.392E+01 0.134E-03 0.441E-04 0.655E-04 ----------------------------------------------------------------------------------------------- 0.954E+01 0.469E+02 0.126E+03 0.107E-12 -.185E-12 -.248E-11 -.954E+01 -.469E+02 -.126E+03 0.168E-02 0.201E-02 -.276E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20338 -0.12563 15.11651 0.020353 0.041661 0.024815 3.40185 4.82467 15.11651 0.020353 0.041661 0.024815 6.94905 9.12286 21.20601 0.007356 0.002229 0.034644 3.34381 4.17257 21.20601 0.007356 0.002229 0.034644 3.21533 8.16358 18.97462 -0.138560 -0.056574 0.136266 3.82672 1.55312 12.62334 -0.016731 -0.050340 -0.108691 6.82056 3.21329 18.97462 -0.138560 -0.056574 0.136266 0.22148 6.50341 12.62334 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5.62859 16.47361 0.005200 -0.046038 -0.009593 1.79486 3.86516 14.24537 -0.005583 0.015270 0.047781 1.92291 5.17444 16.70375 0.095130 0.021825 -0.008033 4.85704 4.67498 13.79246 -0.100982 -0.142584 -0.043117 5.52814 0.22414 16.70375 0.095130 0.021825 -0.008033 1.25181 9.62528 13.79246 -0.100982 -0.142584 -0.043117 0.55067 7.75807 15.85428 0.018513 -0.044860 -0.075533 6.68818 1.91450 14.67720 -0.132556 -0.003573 -0.070851 4.15590 2.80777 15.85428 0.018513 -0.044860 -0.075533 3.08294 6.86480 14.67720 -0.132556 -0.003573 -0.070851 1.24251 0.59413 20.61148 0.084824 -0.019825 0.034433 1.29149 7.91669 21.94875 -0.011022 0.024962 0.074497 4.84775 5.54442 20.61148 0.084824 -0.019825 0.034433 4.89672 2.96640 21.94875 -0.011022 0.024962 0.074497 1.73704 5.44466 20.80140 0.050355 -0.023968 0.029982 1.91840 2.83856 22.05680 -0.023924 0.029889 -0.049067 5.34227 0.49436 20.80140 0.050355 -0.023968 0.029982 5.52364 7.78885 22.05680 -0.023924 0.029889 -0.049067 3.43650 5.12642 23.14121 -0.074988 0.007685 0.025340 3.27121 3.29204 19.41675 -0.032167 0.040191 0.081749 7.04173 0.17612 23.14121 -0.074988 0.007685 0.025340 6.87644 8.24233 19.41675 -0.032167 0.040191 0.081749 0.94676 1.36246 17.11874 0.011186 0.007786 0.028495 5.72516 8.29572 13.40356 0.011458 0.002808 -0.027042 4.55199 6.31276 17.11874 0.011186 0.007786 0.028495 2.11993 3.34543 13.40356 0.011458 0.002808 -0.027042 1.87635 0.12608 16.90801 -0.018832 0.012448 0.007785 4.70996 9.48156 13.97610 0.006467 0.015096 -0.028532 5.48158 5.07638 16.90801 -0.018832 0.012448 0.007785 1.10473 4.53127 13.97610 0.006467 0.015096 -0.028532 1.18536 4.59903 16.43556 -0.071471 -0.089254 -0.043106 5.71825 5.17325 13.85480 0.074371 0.031875 0.016280 4.79060 9.54932 16.43556 -0.071471 -0.089254 -0.043106 2.11301 0.22296 13.85480 0.074371 0.031875 0.016280 1.55384 6.07990 16.58423 -0.027071 0.040672 0.003819 4.97138 3.88320 13.18619 0.027261 0.067418 0.032262 5.15907 1.12960 16.58423 -0.027071 0.040672 0.003819 1.36615 8.83349 13.18619 0.027261 0.067418 0.032262 1.46361 7.86703 15.49047 -0.054100 -0.004382 0.023945 6.09747 2.01810 13.81976 0.022846 0.009093 0.031631 5.06884 2.91674 15.49047 -0.054100 -0.004382 0.023945 2.49224 6.96840 13.81976 0.022846 0.009093 0.031631 0.18543 7.05564 15.17443 0.021952 0.046645 0.018031 0.30552 2.40711 14.48214 0.051713 0.009023 -0.000202 3.79067 2.10534 15.17443 0.021952 0.046645 0.018031 3.91076 7.35740 14.48214 0.051713 0.009023 -0.000202 1.06596 1.17309 19.80302 0.016669 0.026897 -0.004060 1.22329 6.96483 21.68473 -0.007917 -0.054268 -0.019868 4.67119 6.12338 19.80302 0.016669 0.026897 -0.004060 4.82853 2.01454 21.68473 -0.007917 -0.054268 -0.019868 2.07860 0.07993 20.41868 -0.081464 0.005822 -0.026779 2.12410 8.19478 21.46287 -0.027538 0.019962 -0.001580 5.68383 5.03023 20.41868 -0.081464 0.005822 -0.026779 5.72934 3.24449 21.46287 -0.027538 0.019962 -0.001580 0.94200 4.87311 20.56746 -0.035000 0.018344 -0.023972 1.03477 3.23978 21.91962 0.016342 -0.078124 -0.064761 4.54724 -0.07719 20.56746 -0.035000 0.018344 -0.023972 4.64000 8.19008 21.91962 0.016342 -0.078124 -0.064761 1.89890 6.04180 19.99483 0.006418 0.055475 -0.037851 1.80377 1.96110 21.59298 -0.017596 0.001715 0.055602 5.50414 1.09150 19.99483 0.006418 0.055475 -0.037851 5.40901 6.91140 21.59298 -0.017596 0.001715 0.055602 2.64315 5.54821 23.51727 0.083395 -0.023663 -0.057686 2.44357 3.08790 18.92067 -0.034071 0.013256 -0.045885 6.24839 0.59792 23.51727 0.083395 -0.023663 -0.057686 6.04880 8.03820 18.92067 -0.034071 0.013256 -0.045885 0.16490 -0.44102 23.81561 0.004832 -0.015342 0.001858 0.45289 7.90971 18.92298 0.048484 -0.017141 -0.024266 3.77013 4.50927 23.81561 0.004832 -0.015342 0.001858 4.05812 2.95942 18.92298 0.048484 -0.017141 -0.024266 ----------------------------------------------------------------------------------- total drift: -0.002285 0.027674 -0.016240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6756036998 eV energy without entropy= -504.6725813153 energy(sigma->0) = -504.67409251 d Force = 0.3325299E-02[ 0.304E-02, 0.361E-02] d Energy = 0.3321082E-02 0.422E-05 d Force = 0.4444226E+01[ 0.448E+01, 0.441E+01] d Ewald = 0.4444268E+01-0.422E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003321 1 .order -0.003325 -0.003611 -0.003040 (g-gl).g = 0.394E-01 g.g = 0.345E-01 gl.gl = 0.208E-01 g(Force) = 0.345E-01 g(Stress)= 0.000E+00 ortho = 0.110E-02 gamma = 1.89302 trial = 0.09877 opt step = 0.39510 (harmonic = 0.62434) maximal distance =0.01589329 next E = -504.683695 (d E = -0.01141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3222209E-01 (-0.2006687E+01) number of electron 319.9999995 magnetization augmentation part 24.2906062 magnetization free energy = -0.499343496955E+03 energy without entropy= -0.499341609469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3709916E-01 (-0.4007916E-01) number of electron 319.9999996 magnetization augmentation part 24.2923116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9920 0.9920 free energy = -0.499380596112E+03 energy without entropy= -0.499378592371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1835138E-02 (-0.6487642E-03) number of electron 319.9999996 magnetization augmentation part 24.2928704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 1.0035 1.8724 free energy = -0.499378760973E+03 energy without entropy= -0.499376950900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1990586E-03 (-0.4871539E-03) number of electron 319.9999996 magnetization augmentation part 24.2926549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 2.2088 1.0190 1.0190 free energy = -0.499378561915E+03 energy without entropy= -0.499376740373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1846049E-04 (-0.9910137E-04) number of electron 319.9999996 magnetization augmentation part 24.2927132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.4045 1.0851 1.0851 0.7892 free energy = -0.499378580375E+03 energy without entropy= -0.499376726223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2242569E-04 (-0.1329357E-04) number of electron 319.9999996 magnetization augmentation part 24.2927661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.4093 1.3193 1.1300 0.9952 0.9952 free energy = -0.499378602801E+03 energy without entropy= -0.499376780472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4652546E-05 (-0.1828048E-05) number of electron 319.9999996 magnetization augmentation part 24.2927661 magnetization free energy = -0.499378607454E+03 energy without entropy= -0.499376766692E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5871 2 -41.5871 3 -44.6464 4 -44.6464 5-100.0727 6 -95.9234 7-100.0727 8 -95.9234 9 -79.8778 10 -75.5810 11 -79.8778 12 -75.5810 13 -80.1241 14 -75.1849 15 -80.1241 16 -75.1849 17 -79.4021 18 -76.0988 19 -79.4021 20 -76.0988 21 -79.7357 22 -75.8355 23 -79.7357 24 -75.8355 25 -78.4784 26 -77.0372 27 -78.4784 28 -77.0372 29 -78.4756 30 -76.5266 31 -78.4756 32 -76.5266 33 -77.5186 34 -77.2573 35 -77.5186 36 -77.2573 37 -80.7803 38 -80.7416 39 -80.7803 40 -80.7416 41 -80.6594 42 -80.7579 43 -80.6594 44 -80.7579 45 -81.7117 46 -79.9365 47 -81.7117 48 -79.9365 49 -42.4355 50 -39.3729 51 -42.4355 52 -39.3729 53 -42.2645 54 -40.4070 55 -42.2645 56 -40.4070 57 -42.3565 58 -39.8110 59 -42.3565 60 -39.8110 61 -41.9783 62 -39.6193 63 -41.9783 64 -39.6193 65 -41.2818 66 -39.6257 67 -41.2818 68 -39.6257 69 -39.9429 70 -40.9719 71 -39.9429 72 -40.9719 73 -43.7085 74 -44.2757 75 -43.7085 76 -44.2757 77 -44.0782 78 -44.0351 79 -44.0782 80 -44.0351 81 -43.8392 82 -44.5793 83 -43.8392 84 -44.5793 85 -43.5142 86 -44.0055 87 -43.5142 88 -44.0055 89 -45.5982 90 -43.3271 91 -45.5982 92 -43.3271 93 -45.5263 94 -43.2836 95 -45.5263 96 -43.2836 E-fermi : -1.7198 XC(G=0): -4.2909 alpha+bet : -3.1374 Fermi energy: -1.7197625947 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5192 2.00000 2 -28.5012 2.00000 3 -26.4181 2.00000 4 -26.4098 2.00000 5 -25.7408 2.00000 6 -25.6461 2.00000 7 -25.5475 2.00000 8 -25.4760 2.00000 9 -25.4459 2.00000 10 -25.2338 2.00000 11 -25.0935 2.00000 12 -25.0733 2.00000 13 -24.6475 2.00000 14 -24.6411 2.00000 15 -24.3918 2.00000 16 -24.3666 2.00000 17 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78992.59354-85585.69753 -356.71302 417.54197 253.14088 Hartree 83483.58094 83772.92815-77838.02019 -163.59521 204.00201 159.40296 E(xc) -1470.33545 -1470.30852 -1473.72336 -0.90200 1.10876 0.62676 Local ************************159057.15368 478.21689 -576.93683 -396.28787 n-local -843.17004 -836.28951 -856.13801 -2.95097 1.28588 0.69503 augment 206.00531 209.93159 220.09225 2.72215 -2.97625 -0.96534 Kinetic 6051.39073 6094.97823 6266.47806 43.79264 -44.68210 -17.32104 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74290 -6.56442 -5.83850 0.06787 -0.06818 -0.02463 ------------------------------------------------------------------------------------- Total 3.18324 -0.29562 -2.95495 0.63833 -0.72473 -0.73324 in kB 2.74778 -0.25518 -2.55072 0.55101 -0.62559 -0.63294 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 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0.217E+01 -.637E+01 0.264E+01 0.391E+01 0.714E-04 0.530E-04 0.545E-03 ----------------------------------------------------------------------------------------------- 0.767E+01 0.460E+02 0.128E+03 -.149E-12 -.437E-12 0.740E-11 -.768E+01 -.460E+02 -.128E+03 0.725E-02 0.125E-03 0.157E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20776 -0.12847 15.11746 0.028413 0.040542 0.014729 3.39748 4.82182 15.11746 0.028413 0.040542 0.014729 6.95221 9.12527 21.20758 -0.013144 -0.004986 0.043962 3.34697 4.17498 21.20758 -0.013144 -0.004986 0.043962 3.21840 8.16279 18.98249 -0.099415 0.095855 0.079410 3.82451 1.54805 12.62405 0.033798 0.034485 -0.087382 6.82363 3.21249 18.98249 -0.099415 0.095855 0.079410 0.21928 6.49835 12.62405 0.033798 0.034485 -0.087382 0.85782 2.42277 18.76576 0.055352 -0.030693 -0.049373 6.34334 7.45437 12.32364 -0.021612 -0.006682 0.017110 4.46305 7.37306 18.76576 0.055352 -0.030693 -0.049373 2.73811 2.50408 12.32364 -0.021612 -0.006682 0.017110 3.31535 8.75705 20.43222 0.011276 -0.005992 -0.009223 3.89518 0.40787 11.74567 0.000677 -0.022523 0.003971 6.92058 3.80676 20.43222 0.011276 -0.005992 -0.009223 0.28995 5.35817 11.74567 0.000677 -0.022523 0.003971 3.07309 9.27412 18.06999 0.051103 -0.010599 0.002239 3.57864 1.00874 14.08404 0.018800 -0.012444 0.123253 6.67832 4.32382 18.06999 0.051103 -0.010599 0.002239 -0.02660 5.95904 14.08404 0.018800 -0.012444 0.123253 2.06015 7.23892 18.97905 0.008453 -0.015371 -0.013927 5.13404 2.30276 12.71061 0.041627 -0.002432 0.025404 5.66538 2.28863 18.97905 0.008453 -0.015371 -0.013927 1.52881 7.25306 12.71061 0.041627 -0.002432 0.025404 1.19205 0.66986 16.47964 -0.027370 -0.006574 0.000976 5.40044 8.80934 14.24138 0.020270 -0.008256 0.095724 4.79728 5.62015 16.47964 -0.027370 -0.006574 0.000976 1.79520 3.85904 14.24138 0.020270 -0.008256 0.095724 1.91621 5.18464 16.69300 0.026481 0.004322 -0.002366 4.85765 4.66907 13.79743 -0.134824 -0.129535 -0.022947 5.52145 0.23434 16.69300 0.026481 0.004322 -0.002366 1.25241 9.61936 13.79743 -0.134824 -0.129535 -0.022947 0.55239 7.75444 15.85456 0.050541 -0.088278 -0.135497 6.69273 1.91116 14.67328 -0.091563 -0.018544 -0.036566 4.15763 2.80415 15.85456 0.050541 -0.088278 -0.135497 3.08749 6.86146 14.67328 -0.091563 -0.018544 -0.036566 1.24658 0.59219 20.61552 0.105446 -0.013975 0.015747 1.28851 7.91608 21.94926 -0.065452 0.015615 0.116859 4.85182 5.54249 20.61552 0.105446 -0.013975 0.015747 4.89374 2.96579 21.94926 -0.065452 0.015615 0.116859 1.74013 5.44796 20.80385 0.021549 -0.032750 0.011388 1.90778 2.84963 22.05235 -0.104969 0.042877 -0.097681 5.34536 0.49766 20.80385 0.021549 -0.032750 0.011388 5.51302 7.79992 22.05235 -0.104969 0.042877 -0.097681 3.43614 5.13110 23.14372 -0.024409 -0.013461 -0.013798 3.27469 3.29613 19.41535 -0.009040 0.061821 0.122128 7.04138 0.18080 23.14372 -0.024409 -0.013461 -0.013798 6.87993 8.24643 19.41535 -0.009040 0.061821 0.122128 0.94391 1.36082 17.11912 0.022443 -0.014729 0.009356 5.72737 8.28903 13.40153 0.013182 -0.007929 -0.062828 4.54915 6.31111 17.11912 0.022443 -0.014729 0.009356 2.12214 3.33874 13.40153 0.013182 -0.007929 -0.062828 1.87186 0.12113 16.91595 -0.004034 -0.000389 0.018728 4.71030 9.47215 13.97168 -0.027443 0.048846 -0.053226 5.47710 5.07143 16.91595 -0.004034 -0.000389 0.018728 1.10507 4.52186 13.97168 -0.027443 0.048846 -0.053226 1.17297 4.61071 16.43249 -0.014732 -0.049495 -0.025427 5.71641 5.17050 13.85766 0.095540 0.042546 0.017497 4.77821 9.56101 16.43249 -0.014732 -0.049495 -0.025427 2.11118 0.22020 13.85766 0.095540 0.042546 0.017497 1.54935 6.09182 16.56921 -0.016756 0.013941 0.007562 4.97140 3.87932 13.18948 0.030636 0.040502 0.012898 5.15459 1.14152 16.56921 -0.016756 0.013941 0.007562 1.36617 8.82961 13.18948 0.030636 0.040502 0.012898 1.46280 7.87220 15.48406 -0.102515 -0.006747 0.042719 6.10200 2.01378 13.81863 -0.000779 0.019500 -0.006492 5.06804 2.92190 15.48406 -0.102515 -0.006747 0.042719 2.49677 6.96408 13.81863 -0.000779 0.019500 -0.006492 0.18760 7.04924 15.17099 0.033329 0.089457 0.045770 0.31191 2.40060 14.47725 0.042284 0.010193 -0.004558 3.79284 2.09894 15.17099 0.033329 0.089457 0.045770 3.91715 7.35089 14.47725 0.042284 0.010193 -0.004558 1.07193 1.17172 19.80711 0.016576 0.018801 0.006717 1.22191 6.96463 21.68405 -0.003422 -0.063049 -0.024978 4.67717 6.12202 19.80711 0.016576 0.018801 0.006717 4.82715 2.01433 21.68405 -0.003422 -0.063049 -0.024978 2.08405 0.07964 20.42438 -0.093601 0.008246 -0.022915 2.12277 8.19495 21.47078 0.019836 0.031269 -0.025776 5.68928 5.02994 20.42438 -0.093601 0.008246 -0.022915 5.72800 3.24466 21.47078 0.019836 0.031269 -0.025776 0.94346 4.87787 20.56944 -0.005321 0.042891 -0.020311 1.02797 3.24867 21.86713 0.090353 -0.128618 -0.043992 4.54870 -0.07242 20.56944 -0.005321 0.042891 -0.020311 4.63321 8.19896 21.86713 0.090353 -0.128618 -0.043992 1.90235 6.04485 19.99669 0.006670 0.048915 -0.029066 1.80862 1.96490 21.59887 -0.015930 0.024517 0.081656 5.50758 1.09455 19.99669 0.006670 0.048915 -0.029066 5.41386 6.91519 21.59887 -0.015930 0.024517 0.081656 2.64266 5.55458 23.51367 0.026381 0.006551 -0.036079 2.44668 3.08665 18.92377 -0.055574 0.008483 -0.071326 6.24790 0.60429 23.51367 0.026381 0.006551 -0.036079 6.05192 8.03694 18.92377 -0.055574 0.008483 -0.071326 0.15845 -0.43528 23.82108 0.015084 -0.032796 0.018499 0.45650 7.91270 18.92358 0.045806 -0.023330 -0.038563 3.76368 4.51502 23.82108 0.015084 -0.032796 0.018499 4.06174 2.96240 18.92358 0.045806 -0.023330 -0.038563 ----------------------------------------------------------------------------------- total drift: 0.000361 0.004857 0.042223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6822486489 eV energy without entropy= -504.6804078877 energy(sigma->0) = -504.68132827 d Force = 0.6768011E-02[ 0.442E-02, 0.912E-02] d Energy = 0.6644949E-02 0.123E-03 d Force = 0.1375544E+02[ 0.141E+02, 0.134E+02] d Ewald = 0.1375718E+02-0.175E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1527160E+00 (-0.7952103E+01) number of electron 319.9999992 magnetization augmentation part 24.2841937 magnetization free energy = -0.499225886771E+03 energy without entropy= -0.499225177462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1458858E+00 (-0.1592050E+00) number of electron 319.9999992 magnetization augmentation part 24.2958449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.499371772537E+03 energy without entropy= -0.499371374290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7855717E-02 (-0.2607836E-02) number of electron 319.9999992 magnetization augmentation part 24.2903760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 1.0067 1.8265 free energy = -0.499363916820E+03 energy without entropy= -0.499363664504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1260881E-02 (-0.1926761E-02) number of electron 319.9999992 magnetization augmentation part 24.2892048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 2.1858 1.0288 1.0288 free energy = -0.499362655939E+03 energy without entropy= -0.499362527709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7428477E-04 (-0.4158969E-03) number of electron 319.9999992 magnetization augmentation part 24.2893697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.3984 1.0847 1.0847 0.7972 free energy = -0.499362730224E+03 energy without entropy= -0.499362615463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9759472E-04 (-0.5142929E-04) number of electron 319.9999992 magnetization augmentation part 24.2895156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.4081 1.2871 1.1525 0.9952 0.9952 free energy = -0.499362827819E+03 energy without entropy= -0.499362727003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3694493E-04 (-0.8568864E-05) number of electron 319.9999992 magnetization augmentation part 24.2895098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 2.6029 1.9579 1.0894 0.8533 0.9885 0.9885 free energy = -0.499362864763E+03 energy without entropy= -0.499362772861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4498642E-04 (-0.2750511E-05) number of electron 319.9999992 magnetization augmentation part 24.2894729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.5812 1.9513 0.9470 0.9470 1.0622 0.9125 0.9125 free energy = -0.499362909750E+03 energy without entropy= -0.499362822887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2022370E-04 (-0.5641128E-06) number of electron 319.9999992 magnetization augmentation part 24.2895105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 2.6624 2.2145 1.3011 1.3011 0.9328 0.9328 0.9890 0.9890 free energy = -0.499362929974E+03 energy without entropy= -0.499362843730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3327996E-04 (-0.3119827E-06) number of electron 319.9999992 magnetization augmentation part 24.2895310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 3.0402 2.5198 1.8213 0.9600 0.9600 1.0975 0.9871 0.9871 0.8264 free energy = -0.499362963254E+03 energy without entropy= -0.499362878389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2034698E-04 (-0.2604149E-06) number of electron 319.9999992 magnetization augmentation part 24.2895276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 3.3795 2.5443 1.8776 1.2843 1.2843 0.9793 0.9793 0.9899 0.9152 0.9152 free energy = -0.499362983601E+03 energy without entropy= -0.499362898967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1744327E-04 (-0.1817609E-06) number of electron 319.9999992 magnetization augmentation part 24.2895120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 3.3699 2.5479 1.6777 1.6777 0.9681 0.9681 1.1257 1.1257 1.0136 0.9399 0.9399 free energy = -0.499363001044E+03 energy without entropy= -0.499362913970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5768758E-05 (-0.4578227E-07) number of electron 319.9999992 magnetization augmentation part 24.2895120 magnetization free energy = -0.499363006813E+03 energy without entropy= -0.499362918398E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6100 2 -41.6100 3 -44.6428 4 -44.6428 5-100.1287 6 -95.9336 7-100.1287 8 -95.9336 9 -79.9350 10 -75.5879 11 -79.9350 12 -75.5879 13 -80.1894 14 -75.2119 15 -80.1894 16 -75.2119 17 -79.4271 18 -76.1236 19 -79.4271 20 -76.1236 21 -79.8222 22 -75.8146 23 -79.8222 24 -75.8146 25 -78.5169 26 -77.0671 27 -78.5169 28 -77.0671 29 -78.4625 30 -76.5507 31 -78.4625 32 -76.5507 33 -77.5165 34 -77.2756 35 -77.5165 36 -77.2756 37 -80.8077 38 -80.7597 39 -80.8077 40 -80.7597 41 -80.6772 42 -80.6529 43 -80.6772 44 -80.6529 45 -81.6760 46 -79.9637 47 -81.6760 48 -79.9637 49 -42.4634 50 -39.3997 51 -42.4634 52 -39.3997 53 -42.3142 54 -40.4952 55 -42.3142 56 -40.4952 57 -42.3212 58 -39.8461 59 -42.3212 60 -39.8461 61 -41.9161 62 -39.6471 63 -41.9161 64 -39.6471 65 -41.2635 66 -39.6831 67 -41.2635 68 -39.6831 69 -39.8704 70 -40.9802 71 -39.8704 72 -40.9802 73 -43.7515 74 -44.2932 75 -43.7515 76 -44.2932 77 -44.1170 78 -44.1052 79 -44.1170 80 -44.1052 81 -43.8756 82 -44.2852 83 -43.8756 84 -44.2852 85 -43.5333 86 -43.9517 87 -43.5333 88 -43.9517 89 -45.5969 90 -43.3755 91 -45.5969 92 -43.3755 93 -45.5132 94 -43.3351 95 -45.5132 96 -43.3351 E-fermi : -1.7000 XC(G=0): -4.2669 alpha+bet : -3.1374 Fermi energy: 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289250 Edisp (eV): -5.31032 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78723.73090 78974.46682-85572.33590 -362.83891 398.45932 276.16358 Hartree 83450.14558 83741.83968-77807.53336 -169.54520 195.95586 171.16794 E(xc) -1470.35576 -1470.28042 -1473.75151 -0.88662 1.03096 0.71592 Local ************************159012.63587 491.52111 -553.82882 -428.26021 n-local -842.64628 -835.88605 -856.62766 -2.97400 1.32139 0.78259 augment 206.03962 209.81600 220.10331 2.62944 -2.69512 -1.17364 Kinetic 6051.61514 6093.63385 6267.79245 42.47632 -41.02547 -20.55421 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74002 -6.48432 -5.81884 0.08155 -0.14007 -0.02312 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-.898E-04 -.299E+02 0.494E+02 -.243E+03 0.329E+02 -.549E+02 0.249E+03 -.297E+01 0.542E+01 -.583E+01 -.367E-04 0.469E-04 -.297E-03 -.334E+02 0.217E+02 -.584E+01 0.399E+02 -.244E+02 0.185E+01 -.641E+01 0.267E+01 0.390E+01 0.185E-04 -.868E-05 -.923E-04 -.299E+02 0.494E+02 -.243E+03 0.329E+02 -.549E+02 0.249E+03 -.297E+01 0.542E+01 -.583E+01 -.367E-04 0.469E-04 -.297E-03 -.334E+02 0.217E+02 -.584E+01 0.399E+02 -.244E+02 0.185E+01 -.641E+01 0.267E+01 0.390E+01 0.185E-04 -.868E-05 -.923E-04 ----------------------------------------------------------------------------------------------- 0.318E+01 0.443E+02 0.132E+03 -.178E-12 0.405E-12 0.316E-11 -.317E+01 -.444E+02 -.132E+03 0.718E-03 0.108E-02 -.361E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21650 -0.13417 15.11937 0.039479 0.037498 0.004196 3.38874 4.81612 15.11937 0.039479 0.037498 0.004196 6.95853 9.13010 21.21071 -0.066503 -0.020446 0.079633 3.35329 4.17980 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----------------------------------------------------------------------------------- total drift: 0.007865 -0.055883 0.009620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6733301448 eV energy without entropy= -504.6732417302 energy(sigma->0) = -504.67328594 d Force =-0.1154462E-01[-0.319E-01, 0.883E-02] d Energy =-0.8918504E-02-0.263E-02 d Force = 0.2931890E+02[ 0.305E+02, 0.281E+02] d Ewald = 0.2934162E+02-0.227E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7195558E-01 (-0.4868462E+01) number of electron 319.9999997 magnetization augmentation part 24.2987880 magnetization free energy = -0.499291045466E+03 energy without entropy= -0.499290820389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9305031E-01 (-0.1014240E+00) number of electron 319.9999997 magnetization augmentation part 24.3058499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 0.9505 free energy = -0.499384095775E+03 energy without entropy= -0.499383686939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5202986E-02 (-0.1762686E-02) number of electron 319.9999997 magnetization augmentation part 24.2944494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 1.0115 1.7843 free energy = -0.499378892789E+03 energy without entropy= -0.499378106204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7014869E-03 (-0.1269655E-02) number of electron 319.9999997 magnetization augmentation part 24.2909228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 2.1728 1.0229 1.0229 free energy = -0.499378191302E+03 energy without entropy= -0.499376896988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1527173E-04 (-0.2598495E-03) number of electron 319.9999997 magnetization augmentation part 24.2924614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.3967 1.0822 1.0822 0.8093 free energy = -0.499378206574E+03 energy without entropy= -0.499376870545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5598260E-04 (-0.3871025E-04) number of electron 319.9999997 magnetization augmentation part 24.2922356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.4129 1.4073 1.0421 1.0228 1.0228 free energy = -0.499378262557E+03 energy without entropy= -0.499376868513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2412835E-05 (-0.5424218E-05) number of electron 319.9999997 magnetization augmentation part 24.2922356 magnetization free energy = -0.499378264970E+03 energy without entropy= -0.499376878248E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5888 2 -41.5888 3 -44.6506 4 -44.6506 5-100.0896 6 -95.9197 7-100.0896 8 -95.9197 9 -79.8949 10 -75.5762 11 -79.8949 12 -75.5762 13 -80.1436 14 -75.1849 15 -80.1436 16 -75.1849 17 -79.4120 18 -76.0995 19 -79.4120 20 -76.0995 21 -79.7589 22 -75.8244 23 -79.7589 24 -75.8244 25 -78.4888 26 -77.0393 27 -78.4888 28 -77.0393 29 -78.4729 30 -76.5269 31 -78.4729 32 -76.5269 33 -77.5162 34 -77.2578 35 -77.5162 36 -77.2578 37 -80.7924 38 -80.7507 39 -80.7924 40 -80.7507 41 -80.6697 42 -80.7400 43 -80.6697 44 -80.7400 45 -81.7049 46 -79.9485 47 -81.7049 48 -79.9485 49 -42.4441 50 -39.3733 51 -42.4441 52 -39.3733 53 -42.2777 54 -40.4209 55 -42.2777 56 -40.4209 57 -42.3491 58 -39.8132 59 -42.3491 60 -39.8132 61 -41.9653 62 -39.6199 63 -41.9653 64 -39.6199 65 -41.2758 66 -39.6333 67 -41.2758 68 -39.6333 69 -39.9234 70 -40.9697 71 -39.9234 72 -40.9697 73 -43.7236 74 -44.2850 75 -43.7236 76 -44.2850 77 -44.0931 78 -44.0554 79 -44.0931 80 -44.0554 81 -43.8528 82 -44.5284 83 -43.8528 84 -44.5284 85 -43.5245 86 -43.9991 87 -43.5245 88 -43.9991 89 -45.5986 90 -43.3439 91 -45.5986 92 -43.3439 93 -45.5239 94 -43.3014 95 -45.5239 96 -43.3014 E-fermi : -1.7129 XC(G=0): -4.2290 alpha+bet : -3.1374 Fermi energy: -1.7129040908 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5361 2.00000 2 -28.5181 2.00000 3 -26.4154 2.00000 4 -26.4070 2.00000 5 -25.7442 2.00000 6 -25.6485 2.00000 7 -25.5505 2.00000 8 -25.4773 2.00000 9 -25.4526 2.00000 10 -25.2358 2.00000 11 -25.0993 2.00000 12 -25.0760 2.00000 13 -24.6619 2.00000 14 -24.6544 2.00000 15 -24.4136 2.00000 16 -24.3858 2.00000 17 -24.3417 2.00000 18 -24.3386 2.00000 19 -24.3323 2.00000 20 -24.3185 2.00000 21 -24.1342 2.00000 22 -24.0272 2.00000 23 -23.2897 2.00000 24 -23.2634 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-1473.73794 -0.89749 1.09243 0.64557 Local ************************159048.63351 481.14620 -571.90373 -403.27415 n-local -843.05789 -836.23222 -856.25934 -2.96262 1.29396 0.71066 augment 206.01552 209.91074 220.10598 2.70462 -2.91407 -1.01249 Kinetic 6051.43939 6094.71012 6266.89018 43.53816 -43.87047 -18.04721 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74321 -6.54805 -5.83507 0.07122 -0.08344 -0.02539 ------------------------------------------------------------------------------------- Total 3.20025 -0.20842 -2.86622 0.59190 -0.76948 -0.80914 in kB 2.76246 -0.17991 -2.47413 0.51093 -0.66422 -0.69845 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 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----------------------------------------------------------------------------------------------- 0.681E+01 0.456E+02 0.129E+03 -.284E-12 0.473E-12 0.263E-11 -.679E+01 -.455E+02 -.129E+03 -.126E-01 0.199E-02 -.337E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20965 -0.12971 15.11788 0.031121 0.039787 0.009621 3.39558 4.82059 15.11788 0.031121 0.039787 0.009621 6.95358 9.12632 21.20826 -0.025959 -0.007352 0.054584 3.34834 4.17602 21.20826 -0.025959 -0.007352 0.054584 3.21973 8.16244 18.98590 -0.084097 0.161680 0.055845 3.82356 1.54586 12.62436 0.055212 0.071795 -0.075759 6.82496 3.21215 18.98590 -0.084097 0.161680 0.055845 0.21833 6.49615 12.62436 0.055212 0.071795 -0.075759 0.85936 2.42415 18.76838 0.063625 -0.047449 -0.052136 6.34213 7.45146 12.32246 -0.015716 -0.005375 0.017214 4.46460 7.37445 18.76838 0.063625 -0.047449 -0.052136 2.73689 2.50117 12.32246 -0.015716 -0.005375 0.017214 3.31794 8.75608 20.43669 -0.007533 -0.009315 -0.016744 3.89558 0.40466 11.74821 -0.005820 -0.033470 -0.015768 6.92318 3.80578 20.43669 -0.007533 -0.009315 -0.016744 0.29035 5.35496 11.74821 -0.005820 -0.033470 -0.015768 3.07419 9.27621 18.07508 0.047821 -0.048414 0.026882 3.57668 1.00871 14.08487 0.019982 -0.017117 0.142000 6.67943 4.32592 18.07508 0.047821 -0.048414 0.026882 -0.02855 5.95901 14.08487 0.019982 -0.017117 0.142000 2.06212 7.23879 18.98135 -0.001563 -0.013819 -0.010624 5.13312 2.30137 12.71072 0.024819 -0.012308 0.026898 5.66736 2.28849 18.98135 -0.001563 -0.013819 -0.010624 1.52789 7.25166 12.71072 0.024819 -0.012308 0.026898 1.18976 0.66620 16.48225 -0.038369 0.010676 0.003354 5.40059 8.80669 14.23966 0.038647 -0.019875 0.119962 4.79499 5.61650 16.48225 -0.038369 0.010676 0.003354 1.79535 3.85639 14.23966 0.038647 -0.019875 0.119962 1.91331 5.18906 16.68834 -0.003547 -0.002237 -0.003990 4.85791 4.66650 13.79958 -0.147730 -0.122681 -0.011838 5.51855 0.23877 16.68834 -0.003547 -0.002237 -0.003990 1.25267 9.61680 13.79958 -0.147730 -0.122681 -0.011838 0.55314 7.75287 15.85468 0.066796 -0.107172 -0.159996 6.69470 1.90971 14.67158 -0.073484 -0.021550 -0.020131 4.15838 2.80257 15.85468 0.066796 -0.107172 -0.159996 3.08946 6.86001 14.67158 -0.073484 -0.021550 -0.020131 1.24835 0.59135 20.61727 0.117047 -0.007821 0.000119 1.28722 7.91582 21.94948 -0.085853 0.012902 0.133519 4.85358 5.54165 20.61727 0.117047 -0.007821 0.000119 4.89245 2.96552 21.94948 -0.085853 0.012902 0.133519 1.74147 5.44939 20.80492 0.009257 -0.040628 -0.002072 1.90318 2.85443 22.05042 -0.159602 0.052356 -0.135878 5.34670 0.49909 20.80492 0.009257 -0.040628 -0.002072 5.50841 7.80472 22.05042 -0.159602 0.052356 -0.135878 3.43599 5.13313 23.14480 -0.002233 -0.025218 -0.038495 3.27621 3.29791 19.41474 0.000637 0.072396 0.138104 7.04122 0.18283 23.14480 -0.002233 -0.025218 -0.038495 6.88144 8.24820 19.41474 0.000637 0.072396 0.138104 0.94268 1.36011 17.11928 0.027534 -0.025731 0.000147 5.72833 8.28613 13.40065 0.013994 -0.012901 -0.077906 4.54791 6.31040 17.11928 0.027534 -0.025731 0.000147 2.12310 3.33584 13.40065 0.013994 -0.012901 -0.077906 1.86992 0.11899 16.91939 0.002236 -0.005811 0.023183 4.71045 9.46808 13.96976 -0.042893 0.063444 -0.064037 5.47515 5.06928 16.91939 0.002236 -0.005811 0.023183 1.10522 4.51778 13.96976 -0.042893 0.063444 -0.064037 1.16760 4.61578 16.43116 0.011314 -0.031970 -0.018171 5.71561 5.16930 13.85891 0.104731 0.046965 0.018182 4.77284 9.56608 16.43116 0.011314 -0.031970 -0.018171 2.11038 0.21900 13.85891 0.104731 0.046965 0.018182 1.54741 6.09698 16.56270 -0.012263 0.001585 0.009482 4.97141 3.87764 13.19091 0.031979 0.028095 0.004638 5.15264 1.14669 16.56270 -0.012263 0.001585 0.009482 1.36618 8.82793 13.19091 0.031979 0.028095 0.004638 1.46246 7.87444 15.48128 -0.124525 -0.008621 0.051468 6.10396 2.01191 13.81814 -0.011934 0.023791 -0.023415 5.06769 2.92414 15.48128 -0.124525 -0.008621 0.051468 2.49873 6.96221 13.81814 -0.011934 0.023791 -0.023415 0.18854 7.04646 15.16950 0.037025 0.106066 0.056322 0.31468 2.39778 14.47513 0.037524 0.010143 -0.005932 3.79378 2.09617 15.16950 0.037025 0.106066 0.056322 3.91991 7.34807 14.47513 0.037524 0.010143 -0.005932 1.07452 1.17113 19.80889 0.016906 0.014334 0.012649 1.22131 6.96454 21.68376 -0.001590 -0.066268 -0.025201 4.67976 6.12143 19.80889 0.016906 0.014334 0.012649 4.82655 2.01424 21.68376 -0.001590 -0.066268 -0.025201 2.08641 0.07952 20.42685 -0.099886 0.009769 -0.020085 2.12219 8.19503 21.47420 0.039406 0.034952 -0.033113 5.69165 5.02981 20.42685 -0.099886 0.009769 -0.020085 5.72742 3.24473 21.47420 0.039406 0.034952 -0.033113 0.94409 4.87994 20.57030 0.008523 0.054348 -0.017476 1.02503 3.25252 21.84438 0.147505 -0.165265 -0.024370 4.54933 -0.07035 20.57030 0.008523 0.054348 -0.017476 4.63026 8.20282 21.84438 0.147505 -0.165265 -0.024370 1.90384 6.04617 19.99750 0.006119 0.044189 -0.023453 1.81073 1.96654 21.60143 -0.016225 0.040013 0.097632 5.50908 1.09587 19.99750 0.006119 0.044189 -0.023453 5.41596 6.91684 21.60143 -0.016225 0.040013 0.097632 2.64245 5.55735 23.51211 0.002110 0.019411 -0.026030 2.44803 3.08610 18.92512 -0.063768 0.006194 -0.081406 6.24769 0.60705 23.51211 0.002110 0.019411 -0.026030 6.05327 8.03640 18.92512 -0.063768 0.006194 -0.081406 0.15565 -0.43278 23.82345 0.018785 -0.040343 0.026584 0.45807 7.91399 18.92384 0.043936 -0.026184 -0.044364 3.76089 4.51751 23.82345 0.018785 -0.040343 0.026584 4.06331 2.96370 18.92384 0.043936 -0.026184 -0.044364 ----------------------------------------------------------------------------------- total drift: 0.002623 0.035455 0.018012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6834676420 eV energy without entropy= -504.6820809202 energy(sigma->0) = -504.68277428 d Force = 0.1200216E-01[-0.100E-02, 0.250E-01] d Energy = 0.1013750E-01 0.186E-02 d Force =-0.2317256E+02[-0.225E+02,-0.239E+02] d Ewald =-0.2318403E+02 0.115E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4169009E-02 (-0.5935454E+00) number of electron 319.9999997 magnetization augmentation part 24.2890791 magnetization free energy = -0.499374093548E+03 energy without entropy= -0.499373001088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1079165E-01 (-0.1186594E-01) number of electron 319.9999997 magnetization augmentation part 24.2905870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.499384885201E+03 energy without entropy= -0.499383962677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5842683E-03 (-0.1957479E-03) number of electron 319.9999997 magnetization augmentation part 24.2907068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 1.0308 1.8207 free energy = -0.499384300933E+03 energy without entropy= -0.499383443565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9963139E-04 (-0.1515633E-03) number of electron 319.9999997 magnetization augmentation part 24.2908375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.2029 1.0113 1.0113 free energy = -0.499384201301E+03 energy without entropy= -0.499383406501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6905557E-05 (-0.2888262E-04) number of electron 319.9999997 magnetization augmentation part 24.2906876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 2.4057 1.0856 1.0856 0.8082 free energy = -0.499384208207E+03 energy without entropy= -0.499383407912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5777449E-05 (-0.3920568E-05) number of electron 319.9999997 magnetization augmentation part 24.2906876 magnetization free energy = -0.499384213984E+03 energy without entropy= -0.499383420734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5872 2 -41.5872 3 -44.6461 4 -44.6461 5-100.0988 6 -95.9225 7-100.0988 8 -95.9225 9 -79.8866 10 -75.5833 11 -79.8866 12 -75.5833 13 -80.1620 14 -75.1922 15 -80.1620 16 -75.1922 17 -79.4240 18 -76.0929 19 -79.4240 20 -76.0929 21 -79.7750 22 -75.8233 23 -79.7750 24 -75.8233 25 -78.4929 26 -77.0364 27 -78.4929 28 -77.0364 29 -78.4611 30 -76.5266 31 -78.4611 32 -76.5266 33 -77.5144 34 -77.2552 35 -77.5144 36 -77.2552 37 -80.7937 38 -80.7512 39 -80.7937 40 -80.7512 41 -80.6721 42 -80.7211 43 -80.6721 44 -80.7211 45 -81.7018 46 -79.9420 47 -81.7018 48 -79.9420 49 -42.4475 50 -39.3633 51 -42.4475 52 -39.3633 53 -42.2810 54 -40.4179 55 -42.2810 56 -40.4179 57 -42.3320 58 -39.7858 59 -42.3320 60 -39.7858 61 -41.9408 62 -39.6344 63 -41.9408 64 -39.6344 65 -41.2931 66 -39.6467 67 -41.2931 68 -39.6467 69 -39.9194 70 -40.9546 71 -39.9194 72 -40.9546 73 -43.7225 74 -44.2746 75 -43.7225 76 -44.2746 77 -44.1167 78 -44.0537 79 -44.1167 80 -44.0537 81 -43.8654 82 -44.5001 83 -43.8654 84 -44.5001 85 -43.5189 86 -44.0026 87 -43.5189 88 -44.0026 89 -45.6023 90 -43.3238 91 -45.6023 92 -43.3238 93 -45.5209 94 -43.2877 95 -45.5209 96 -43.2877 E-fermi : -1.7116 XC(G=0): -4.2424 alpha+bet : -3.1374 Fermi energy: -1.7115721458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5426 2.00000 2 -28.5245 2.00000 3 -26.4145 2.00000 4 -26.4062 2.00000 5 -25.7440 2.00000 6 -25.6476 2.00000 7 -25.5464 2.00000 8 -25.4734 2.00000 9 -25.4570 2.00000 10 -25.2368 2.00000 11 -25.0971 2.00000 12 -25.0731 2.00000 13 -24.6560 2.00000 14 -24.6465 2.00000 15 -24.4080 2.00000 16 -24.3786 2.00000 17 -24.3461 2.00000 18 -24.3422 2.00000 19 -24.3379 2.00000 20 -24.3163 2.00000 21 -24.1494 2.00000 22 -24.0403 2.00000 23 -23.2863 2.00000 24 -23.2600 2.00000 25 -23.1647 2.00000 26 -23.1586 2.00000 27 -22.1109 2.00000 28 -22.1091 2.00000 29 -21.7727 2.00000 30 -21.7672 2.00000 31 -21.5649 2.00000 32 -21.4860 2.00000 33 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2.00000 84 -9.3807 2.00000 85 -9.1176 2.00000 86 -8.8702 2.00000 87 -8.6949 2.00000 88 -8.6492 2.00000 89 -8.5181 2.00000 90 -8.4837 2.00000 91 -8.4381 2.00000 92 -8.3995 2.00000 93 -8.3842 2.00000 94 -8.3649 2.00000 95 -8.1829 2.00000 96 -8.1240 2.00000 97 -8.0937 2.00000 98 -8.0253 2.00000 99 -7.9937 2.00000 100 -7.9810 2.00000 101 -7.9422 2.00000 102 -7.9101 2.00000 103 -7.8790 2.00000 104 -7.8499 2.00000 105 -7.8202 2.00000 106 -7.7876 2.00000 107 -7.7407 2.00000 108 -7.7388 2.00000 109 -7.7125 2.00000 110 -7.6162 2.00000 111 -7.5687 2.00000 112 -7.4980 2.00000 113 -7.4580 2.00000 114 -7.2581 2.00000 115 -7.0711 2.00000 116 -6.8992 2.00000 117 -6.8064 2.00000 118 -6.7461 2.00000 119 -6.6911 2.00000 120 -6.6889 2.00000 121 -6.6583 2.00000 122 -6.6256 2.00000 123 -6.4345 2.00000 124 -6.4000 2.00000 125 -6.2963 2.00000 126 -6.2790 2.00000 127 -6.2206 2.00000 128 -6.2029 2.00000 129 -6.1780 2.00000 130 -6.0435 2.00000 131 -6.0052 2.00000 132 -5.9443 2.00000 133 -5.3552 2.00000 134 -5.3195 2.00000 135 -5.2967 2.00000 136 -5.2030 2.00000 137 -5.0170 2.00000 138 -4.9547 2.00000 139 -4.7904 2.00000 140 -4.6889 2.00000 141 -4.4770 2.00000 142 -4.4224 2.00000 143 -4.3443 2.00000 144 -4.2119 2.00000 145 -4.1861 2.00000 146 -4.0849 2.00000 147 -3.8383 2.00000 148 -3.8126 2.00000 149 -3.6966 2.00000 150 -3.6925 2.00000 151 -3.5919 2.00000 152 -3.5787 2.00000 153 -3.4439 2.00000 154 -3.3415 2.00000 155 -2.3641 2.00000 156 -2.3070 2.00000 157 -2.1505 2.00000 158 -2.0509 2.00000 159 -1.8345 1.99949 160 -1.8063 1.99262 161 -1.6311 0.02285 162 -0.4730 0.00000 163 -0.0774 0.00000 164 0.2876 0.00000 165 0.8845 0.00000 166 1.1488 0.00000 167 1.4001 0.00000 168 1.7939 0.00000 169 1.8595 0.00000 170 1.9180 0.00000 171 1.9655 0.00000 172 2.1356 0.00000 173 2.3884 0.00000 174 2.5194 0.00000 175 2.6477 0.00000 176 2.7243 0.00000 177 2.7980 0.00000 178 2.9087 0.00000 179 2.9152 0.00000 180 2.9464 0.00000 181 2.9542 0.00000 182 3.0571 0.00000 183 3.1027 0.00000 184 3.2183 0.00000 185 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----------------------------------------------------------------------------------- -0.21163 -0.13082 15.11845 0.024703 0.037713 0.008597 3.39361 4.81947 15.11845 0.024703 0.037713 0.008597 6.95497 9.12750 21.20955 -0.035290 -0.010839 0.054939 3.34974 4.17720 21.20955 -0.035290 -0.010839 0.054939 3.22056 8.16347 18.99045 0.016950 0.101707 0.031295 3.82291 1.54389 12.62405 0.066220 0.063754 -0.015218 6.82580 3.21317 18.99045 0.016950 0.101707 0.031295 0.21768 6.49418 12.62405 0.066220 0.063754 -0.015218 0.86177 2.42537 18.77103 0.019884 -0.025682 -0.038290 6.34054 7.44795 12.32121 -0.015363 -0.000372 0.009330 4.46700 7.37567 18.77103 0.019884 -0.025682 -0.038290 2.73531 2.49766 12.32121 -0.015363 -0.000372 0.009330 3.32096 8.75484 20.44185 -0.023622 -0.012513 -0.004008 3.89601 0.40055 11.75108 -0.005920 -0.034120 -0.022702 6.92620 3.80454 20.44185 -0.023622 -0.012513 -0.004008 0.29077 5.35085 11.75108 -0.005920 -0.034120 -0.022702 3.07593 9.27828 18.08137 0.028170 -0.029964 0.025756 3.57453 1.00852 14.08710 0.017565 -0.014994 0.094055 6.68116 4.32798 18.08137 0.028170 -0.029964 0.025756 -0.03070 5.95881 14.08710 0.017565 -0.014994 0.094055 2.06445 7.23850 18.98399 -0.010903 -0.000911 -0.008393 5.13224 2.29960 12.71110 0.005154 -0.022421 0.016171 5.66969 2.28821 18.98399 -0.010903 -0.000911 -0.008393 1.52701 7.24990 12.71110 0.005154 -0.022421 0.016171 1.18669 0.66195 16.48539 -0.033766 0.000054 0.016273 5.40111 8.80336 14.23867 0.022171 -0.019182 0.090272 4.79193 5.61225 16.48539 -0.033766 0.000054 0.016273 1.79588 3.85307 14.23867 0.022171 -0.019182 0.090272 1.90983 5.19430 16.68276 -0.044597 -0.016997 -0.016188 4.85691 4.66237 13.80204 -0.067092 -0.029425 0.012240 5.51507 0.24400 16.68276 -0.044597 -0.016997 -0.016188 1.25167 9.61266 13.80204 -0.067092 -0.029425 0.012240 0.55462 7.75005 15.85340 0.023214 -0.092253 -0.111176 6.69639 1.90780 14.66938 -0.012667 0.000834 -0.003471 4.15986 2.79976 15.85340 0.023214 -0.092253 -0.111176 3.09116 6.85810 14.66938 -0.012667 0.000834 -0.003471 1.25148 0.59029 20.61935 0.066932 0.023895 0.000394 1.28492 7.91562 21.95093 -0.054399 -0.012300 0.110995 4.85672 5.54058 20.61935 0.066932 0.023895 0.000394 4.89016 2.96532 21.95093 -0.054399 -0.012300 0.110995 1.74314 5.45073 20.80616 0.002117 -0.020151 -0.021422 1.89629 2.86060 22.04692 -0.113970 0.049521 -0.140077 5.34838 0.50043 20.80616 0.002117 -0.020151 -0.021422 5.50153 7.81089 22.04692 -0.113970 0.049521 -0.140077 3.43578 5.13532 23.14575 0.027122 -0.055470 -0.039598 3.27801 3.30066 19.41524 0.005285 0.041094 0.083298 7.04102 0.18502 23.14575 0.027122 -0.055470 -0.039598 6.88324 8.25095 19.41524 0.005285 0.041094 0.083298 0.94146 1.35903 17.11947 0.025686 -0.021816 0.004290 5.72960 8.28257 13.39892 0.010281 -0.005124 -0.061141 4.54669 6.30933 17.11947 0.025686 -0.021816 0.004290 2.12436 3.33228 13.39892 0.010281 -0.005124 -0.061141 1.86763 0.11639 16.92369 -0.003434 -0.001429 0.017755 4.71025 9.46379 13.96692 -0.024849 0.049595 -0.052522 5.47286 5.06668 16.92369 -0.003434 -0.001429 0.017755 1.10502 4.51350 13.96692 -0.024849 0.049595 -0.052522 1.16132 4.62152 16.42942 0.046593 -0.007405 -0.009626 5.71559 5.16830 13.86054 0.038484 0.008563 0.017920 4.76656 9.57181 16.42942 0.046593 -0.007405 -0.009626 2.11036 0.21800 13.86054 0.038484 0.008563 0.017920 1.54499 6.10314 16.55505 -0.006518 -0.015380 0.011556 4.97171 3.87589 13.19265 0.031112 -0.007158 -0.020678 5.15023 1.15284 16.55505 -0.006518 -0.015380 0.011556 1.36647 8.82618 13.19265 0.031112 -0.007158 -0.020678 1.46094 7.87702 15.47843 -0.073893 -0.003185 0.026926 6.10619 2.00990 13.81735 -0.023418 0.026403 -0.040459 5.06617 2.92673 15.47843 -0.073893 -0.003185 0.026926 2.50095 6.96019 13.81735 -0.023418 0.026403 -0.040459 0.18999 7.04411 15.16823 0.027215 0.090630 0.036000 0.31830 2.39452 14.47256 -0.001553 -0.008379 0.000968 3.79522 2.09381 15.16823 0.027215 0.090630 0.036000 3.92354 7.34481 14.47256 -0.001553 -0.008379 0.000968 1.07775 1.17056 19.81111 0.018449 0.013660 0.016446 1.22059 6.96384 21.68319 0.000761 -0.035297 -0.015983 4.68299 6.12085 19.81111 0.018449 0.013660 0.016446 4.82582 2.01355 21.68319 0.000761 -0.035297 -0.015983 2.08833 0.07946 20.42960 -0.060519 -0.011135 -0.027898 2.12185 8.19542 21.47798 0.012894 0.026628 -0.014499 5.69357 5.02975 20.42960 -0.060519 -0.011135 -0.027898 5.72709 3.24513 21.47798 0.012894 0.026628 -0.014499 0.94492 4.88288 20.57116 0.018786 0.061654 -0.015661 1.02283 3.25564 21.81712 0.103485 -0.155895 -0.023359 4.55016 -0.06742 20.57116 0.018786 0.061654 -0.015661 4.62807 8.20593 21.81712 0.103485 -0.155895 -0.023359 1.90567 6.04813 19.99825 0.006470 0.032066 -0.007193 1.81308 1.96885 21.60533 -0.018527 0.032887 0.097909 5.51090 1.09784 19.99825 0.006470 0.032066 -0.007193 5.41832 6.91914 21.60533 -0.018527 0.032887 0.097909 2.64222 5.56080 23.51002 -0.020625 0.031032 -0.018351 2.44907 3.08551 18.92600 -0.032157 0.018409 -0.055482 6.24745 0.61050 23.51002 -0.020625 0.031032 -0.018351 6.05431 8.03580 18.92600 -0.032157 0.018409 -0.055482 0.15249 -0.43018 23.82650 0.014992 -0.032170 0.015242 0.46032 7.91529 18.92376 0.002388 -0.008134 -0.015234 3.75773 4.52011 23.82650 0.014992 -0.032170 0.015242 4.06556 2.96500 18.92376 0.002388 -0.008134 -0.015234 ----------------------------------------------------------------------------------- total drift: -0.023183 0.060935 0.037421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6912395271 eV energy without entropy= -504.6904462773 energy(sigma->0) = -504.69084290 d Force = 0.7592981E-02[ 0.615E-02, 0.903E-02] d Energy = 0.7771885E-02-0.179E-03 d Force = 0.7235039E+01[ 0.732E+01, 0.715E+01] d Ewald = 0.7235084E+01-0.446E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007772 1 .order -0.007593 -0.009034 -0.006152 (g-gl).g = 0.286E-01 g.g = 0.474E-01 gl.gl = 0.345E-01 g(Force) = 0.474E-01 g(Stress)= 0.000E+00 ortho = 0.215E-02 gamma = 0.83075 trial = 0.18373 opt step = 0.40024 (harmonic = 0.57590) maximal distance =0.01370247 next E = -504.695157 (d E = -0.01169) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1110620E-01 (-0.8224102E+00) number of electron 319.9999993 magnetization augmentation part 24.2859134 magnetization free energy = -0.499373102007E+03 energy without entropy= -0.499372516642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1492163E-01 (-0.1649365E-01) number of electron 319.9999993 magnetization augmentation part 24.2880783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.499388023639E+03 energy without entropy= -0.499387601457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8337698E-03 (-0.2726426E-03) number of electron 319.9999993 magnetization augmentation part 24.2880372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 1.0294 1.8214 free energy = -0.499387189870E+03 energy without entropy= -0.499386834860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1574039E-03 (-0.2142472E-03) number of electron 319.9999993 magnetization augmentation part 24.2881304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 2.2011 1.0101 1.0101 free energy = -0.499387032466E+03 energy without entropy= -0.499386748399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9969797E-05 (-0.4144921E-04) number of electron 319.9999993 magnetization augmentation part 24.2879544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 2.4081 1.0849 1.0849 0.8085 free energy = -0.499387042436E+03 energy without entropy= -0.499386768969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1069884E-04 (-0.5712831E-05) number of electron 319.9999993 magnetization augmentation part 24.2880188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.4380 1.2220 1.2220 0.9979 0.9979 free energy = -0.499387053134E+03 energy without entropy= -0.499386787491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4292913E-05 (-0.6482566E-06) number of electron 319.9999993 magnetization augmentation part 24.2880188 magnetization free energy = -0.499387057427E+03 energy without entropy= -0.499386797397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5859 2 -41.5859 3 -44.6402 4 -44.6402 5-100.1128 6 -95.9278 7-100.1128 8 -95.9278 9 -79.8810 10 -75.5941 11 -79.8810 12 -75.5941 13 -80.1856 14 -75.2029 15 -80.1856 16 -75.2029 17 -79.4418 18 -76.0855 19 -79.4418 20 -76.0855 21 -79.7974 22 -75.8251 23 -79.7974 24 -75.8251 25 -78.5006 26 -77.0336 27 -78.5006 28 -77.0336 29 -78.4502 30 -76.5273 31 -78.4502 32 -76.5273 33 -77.5140 34 -77.2537 35 -77.5140 36 -77.2537 37 -80.7972 38 -80.7508 39 -80.7972 40 -80.7508 41 -80.6760 42 -80.6949 43 -80.6760 44 -80.6949 45 -81.6927 46 -79.9375 47 -81.6927 48 -79.9375 49 -42.4545 50 -39.3528 51 -42.4545 52 -39.3528 53 -42.2889 54 -40.4139 55 -42.2889 56 -40.4139 57 -42.3123 58 -39.7538 59 -42.3123 60 -39.7538 61 -41.9146 62 -39.6531 63 -41.9146 64 -39.6531 65 -41.3143 66 -39.6639 67 -41.3143 68 -39.6639 69 -39.9159 70 -40.9375 71 -39.9159 72 -40.9375 73 -43.7233 74 -44.2626 75 -43.7233 76 -44.2626 77 -44.1484 78 -44.0512 79 -44.1484 80 -44.0512 81 -43.8822 82 -44.4551 83 -43.8822 84 -44.4551 85 -43.5151 86 -43.9982 87 -43.5151 88 -43.9982 89 -45.6009 90 -43.3035 91 -45.6009 92 -43.3035 93 -45.5107 94 -43.2758 95 -45.5107 96 -43.2758 E-fermi : -1.7076 XC(G=0): -4.2581 alpha+bet : -3.1374 Fermi energy: -1.7076228625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5541 2.00000 2 -28.5360 2.00000 3 -26.4076 2.00000 4 -26.3993 2.00000 5 -25.7425 2.00000 6 -25.6458 2.00000 7 -25.5411 2.00000 8 -25.4675 2.00000 9 -25.4598 2.00000 10 -25.2354 2.00000 11 -25.0939 2.00000 12 -25.0678 2.00000 13 -24.6539 2.00000 14 -24.6417 2.00000 15 -24.4087 2.00000 16 -24.3753 2.00000 17 -24.3560 2.00000 18 -24.3527 2.00000 19 -24.3372 2.00000 20 -24.3155 2.00000 21 -24.1690 2.00000 22 -24.0572 2.00000 23 -23.2868 2.00000 24 -23.2609 2.00000 25 -23.1531 2.00000 26 -23.1477 2.00000 27 -22.1185 2.00000 28 -22.1173 2.00000 29 -21.7733 2.00000 30 -21.7673 2.00000 31 -21.5583 2.00000 32 -21.4795 2.00000 33 -21.1984 2.00000 34 -21.0916 2.00000 35 -20.2811 2.00000 36 -20.2301 2.00000 37 -20.1768 2.00000 38 -20.1476 2.00000 39 -20.0110 2.00000 40 -19.9304 2.00000 41 -14.9002 2.00000 42 -14.4825 2.00000 43 -14.2490 2.00000 44 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-4.1837 2.00000 146 -4.0823 2.00000 147 -3.8413 2.00000 148 -3.8156 2.00000 149 -3.7001 2.00000 150 -3.6980 2.00000 151 -3.5964 2.00000 152 -3.5803 2.00000 153 -3.4459 2.00000 154 -3.3411 2.00000 155 -2.3671 2.00000 156 -2.3107 2.00000 157 -2.1589 2.00000 158 -2.0586 2.00000 159 -1.8430 1.99987 160 -1.8151 1.99763 161 -1.6117 0.00668 162 -0.4546 0.00000 163 -0.0706 0.00000 164 0.3092 0.00000 165 0.9165 0.00000 166 1.1599 0.00000 167 1.4068 0.00000 168 1.8046 0.00000 169 1.8727 0.00000 170 1.9250 0.00000 171 1.9706 0.00000 172 2.1314 0.00000 173 2.3918 0.00000 174 2.5194 0.00000 175 2.6447 0.00000 176 2.7211 0.00000 177 2.7987 0.00000 178 2.9047 0.00000 179 2.9163 0.00000 180 2.9346 0.00000 181 2.9439 0.00000 182 3.0577 0.00000 183 3.0889 0.00000 184 3.2215 0.00000 185 3.2497 0.00000 186 3.4643 0.00000 187 3.5160 0.00000 188 3.6808 0.00000 189 3.7259 0.00000 190 3.7514 0.00000 191 3.8152 0.00000 192 3.9256 0.00000 193 4.0197 0.00000 194 4.1211 0.00000 195 4.1488 0.00000 196 4.1897 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0.006395 3.39128 4.81816 15.11913 0.016207 0.035809 0.006395 6.95662 9.12888 21.21107 -0.047064 -0.012569 0.064987 3.35139 4.17859 21.21107 -0.047064 -0.012569 0.064987 3.22155 8.16468 18.99581 0.132943 0.036172 0.001175 3.82215 1.54156 12.62369 0.075219 0.052809 0.057947 6.82678 3.21438 18.99581 0.132943 0.036172 0.001175 0.21692 6.49186 12.62369 0.075219 0.052809 0.057947 0.86460 2.42682 18.77415 -0.035997 -0.002434 -0.029124 6.33867 7.44382 12.31974 -0.012965 0.004371 -0.000864 4.46984 7.37711 18.77415 -0.035997 -0.002434 -0.029124 2.73344 2.49353 12.31974 -0.012965 0.004371 -0.000864 3.32452 8.75337 20.44793 -0.047671 -0.020623 -0.003714 3.89650 0.39571 11.75448 -0.007500 -0.044079 -0.033904 6.92975 3.80308 20.44793 -0.047671 -0.020623 -0.003714 0.29127 5.34600 11.75448 -0.007500 -0.044079 -0.033904 3.07798 9.28071 18.08878 0.008522 -0.004627 0.010766 3.57200 1.00829 14.08974 0.018937 -0.014412 0.043405 6.68321 4.33041 18.08878 0.008522 -0.004627 0.010766 -0.03323 5.95859 14.08974 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4.86041 5.53933 20.62181 0.009144 0.059932 -0.000770 4.88745 2.96508 21.95263 -0.014656 -0.046741 0.082581 1.74511 5.45231 20.80763 -0.002206 0.001676 -0.044562 1.88818 2.86786 22.04280 -0.084853 0.047750 -0.142466 5.35035 0.50201 20.80763 -0.002206 0.001676 -0.044562 5.49341 7.81816 22.04280 -0.084853 0.047750 -0.142466 3.43554 5.13790 23.14687 0.061867 -0.079917 -0.036070 3.28013 3.30390 19.41584 0.010248 0.008995 0.015780 7.04078 0.18760 23.14687 0.061867 -0.079917 -0.036070 6.88536 8.25420 19.41584 0.010248 0.008995 0.015780 0.94002 1.35776 17.11970 0.023646 -0.017525 0.008071 5.73109 8.27837 13.39688 0.004923 0.004888 -0.040306 4.54525 6.30806 17.11970 0.023646 -0.017525 0.008071 2.12585 3.32808 13.39688 0.004923 0.004888 -0.040306 1.86493 0.11332 16.92875 -0.010808 0.004401 0.010671 4.71001 9.45875 13.96357 -0.004645 0.033950 -0.038860 5.47016 5.06362 16.92875 -0.010808 0.004401 0.010671 1.10478 4.50845 13.96357 -0.004645 0.033950 -0.038860 1.15392 4.62828 16.42736 0.089463 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21.68252 0.002906 0.001692 -0.003511 2.09060 0.07938 20.43285 -0.014272 -0.035414 -0.036568 2.12145 8.19589 21.48244 -0.019073 0.016722 0.008868 5.69583 5.02968 20.43285 -0.014272 -0.035414 -0.036568 5.72669 3.24560 21.48244 -0.019073 0.016722 0.008868 0.94590 4.88634 20.57218 0.031128 0.071268 -0.012369 1.02025 3.25930 21.78501 0.080486 -0.160199 -0.015454 4.55113 -0.06395 20.57218 0.031128 0.071268 -0.012369 4.62549 8.20960 21.78501 0.080486 -0.160199 -0.015454 1.90782 6.05045 19.99914 0.006050 0.017108 0.012995 1.81586 1.97157 21.60993 -0.022743 0.032705 0.103887 5.51306 1.10015 19.99914 0.006050 0.017108 0.012995 5.42110 6.92187 21.60993 -0.022743 0.032705 0.103887 2.64194 5.56487 23.50756 -0.047244 0.045021 -0.008903 2.45030 3.08481 18.92703 0.004658 0.033517 -0.024942 6.24718 0.61457 23.50756 -0.047244 0.045021 -0.008903 6.05553 8.03510 18.92703 0.004658 0.033517 -0.024942 0.14877 -0.42712 23.83010 0.009930 -0.022427 0.002481 0.46298 7.91683 18.92366 -0.046906 0.013705 0.019265 3.75401 4.52318 23.83010 0.009930 -0.022427 0.002481 4.06821 2.96654 18.92366 -0.046906 0.013705 0.019265 ----------------------------------------------------------------------------------- total drift: -0.017114 0.060856 0.037421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6961218134 eV energy without entropy= -504.6958617828 energy(sigma->0) = -504.69599180 d Force = 0.4874671E-02[ 0.250E-02, 0.725E-02] d Energy = 0.4882286E-02-0.762E-05 d Force = 0.8736251E+01[ 0.885E+01, 0.862E+01] d Ewald = 0.8736419E+01-0.167E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6368344E-01 (-0.3270548E+01) number of electron 319.9999974 magnetization augmentation part 24.2765413 magnetization free energy = -0.499323369695E+03 energy without entropy= -0.499323234760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5868172E-01 (-0.6527024E-01) number of electron 319.9999974 magnetization augmentation part 24.2834879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 0.9536 free energy = -0.499382051411E+03 energy without entropy= -0.499382001159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3485313E-02 (-0.1071747E-02) number of electron 319.9999974 magnetization augmentation part 24.2811166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 1.0365 1.7894 free energy = -0.499378566099E+03 energy without entropy= -0.499378539397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8314049E-03 (-0.8600151E-03) number of electron 319.9999974 magnetization augmentation part 24.2806296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 2.1871 1.0182 1.0182 free energy = -0.499377734694E+03 energy without entropy= -0.499377725125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1973749E-04 (-0.1752289E-03) number of electron 319.9999974 magnetization augmentation part 24.2803683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.4019 1.0861 1.0861 0.8113 free energy = -0.499377754431E+03 energy without entropy= -0.499377747572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3098620E-04 (-0.2216443E-04) number of electron 319.9999974 magnetization augmentation part 24.2805167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.4403 1.3606 1.1292 0.9905 0.9905 free energy = -0.499377785418E+03 energy without entropy= -0.499377779920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1001151E-04 (-0.3013821E-05) number of electron 319.9999974 magnetization augmentation part 24.2805638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.6516 1.9938 1.0657 0.8740 0.9994 0.9994 free energy = -0.499377795429E+03 energy without entropy= -0.499377791011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1794426E-04 (-0.1281379E-05) number of electron 319.9999974 magnetization augmentation part 24.2805654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.5615 1.9495 1.1627 1.1627 0.9538 1.0128 1.0128 free energy = -0.499377813373E+03 energy without entropy= -0.499377809698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1370420E-04 (-0.5137933E-06) number of electron 319.9999974 magnetization augmentation part 24.2805523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 2.6403 2.1279 1.3876 1.3876 0.9536 0.9536 1.0112 1.0112 free energy = -0.499377827078E+03 energy without entropy= -0.499377823678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1486315E-04 (-0.1866752E-06) number of electron 319.9999974 magnetization augmentation part 24.2805660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 3.1865 2.5549 1.8234 1.0151 1.0151 1.1886 1.0495 1.0495 0.8714 free energy = -0.499377841941E+03 energy without entropy= -0.499377838859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1143747E-04 (-0.2397504E-06) number of electron 319.9999974 magnetization augmentation part 24.2805653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 3.6169 2.5767 1.7683 1.3319 1.3319 1.0172 1.0172 1.1328 0.9578 0.9578 free energy = -0.499377853378E+03 energy without entropy= -0.499377850512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.8588850E-05 (-0.1813365E-06) number of electron 319.9999974 magnetization augmentation part 24.2805653 magnetization free energy = -0.499377861967E+03 energy without entropy= -0.499377859081E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5950 2 -41.5950 3 -44.6147 4 -44.6147 5-100.1381 6 -95.9590 7-100.1381 8 -95.9590 9 -79.8665 10 -75.6377 11 -79.8665 12 -75.6377 13 -80.2301 14 -75.2485 15 -80.2301 16 -75.2485 17 -79.4758 18 -76.0890 19 -79.4758 20 -76.0890 21 -79.8379 22 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-3.7274 2.00000 151 -3.6250 2.00000 152 -3.6025 2.00000 153 -3.4661 2.00000 154 -3.3559 2.00000 155 -2.3921 2.00000 156 -2.3372 2.00000 157 -2.1955 2.00000 158 -2.0939 2.00000 159 -1.8816 2.00000 160 -1.8541 1.99997 161 -1.5626 0.00006 162 -0.4042 0.00000 163 -0.0473 0.00000 164 0.3622 0.00000 165 0.9906 0.00000 166 1.2096 0.00000 167 1.4331 0.00000 168 1.8728 0.00000 169 1.9114 0.00000 170 1.9670 0.00000 171 1.9817 0.00000 172 2.1653 0.00000 173 2.3988 0.00000 174 2.5346 0.00000 175 2.6378 0.00000 176 2.7240 0.00000 177 2.8157 0.00000 178 2.8965 0.00000 179 2.9071 0.00000 180 2.9644 0.00000 181 3.0049 0.00000 182 3.0815 0.00000 183 3.0830 0.00000 184 3.2375 0.00000 185 3.2779 0.00000 186 3.4638 0.00000 187 3.5196 0.00000 188 3.6959 0.00000 189 3.7402 0.00000 190 3.8100 0.00000 191 3.8230 0.00000 192 3.9398 0.00000 193 4.0562 0.00000 194 4.1281 0.00000 195 4.1680 0.00000 196 4.1749 0.00000 197 4.3083 0.00000 198 4.4376 0.00000 199 4.5173 0.00000 200 4.5787 0.00000 201 4.7322 0.00000 202 4.8918 0.00000 203 4.9495 0.00000 204 5.0085 0.00000 205 5.1280 0.00000 206 5.2165 0.00000 207 5.2495 0.00000 208 5.2854 0.00000 209 5.3189 0.00000 210 5.3283 0.00000 211 5.4277 0.00000 212 5.4730 0.00000 213 5.5437 0.00000 214 5.5892 0.00000 215 5.6487 0.00000 216 5.6721 0.00000 217 5.7351 0.00000 218 5.7593 0.00000 219 5.8204 0.00000 220 5.8429 0.00000 221 5.9068 0.00000 222 5.9602 0.00000 223 5.9729 0.00000 224 6.0206 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5681 2.00000 2 -28.5590 2.00000 3 -26.3686 2.00000 4 -26.3644 2.00000 5 -25.7061 2.00000 6 -25.6607 2.00000 7 -25.5008 2.00000 8 -25.4619 2.00000 9 -25.3909 2.00000 10 -25.2768 2.00000 11 -25.0660 2.00000 12 -25.0497 2.00000 13 -24.6959 2.00000 14 -24.6786 2.00000 15 -24.4802 2.00000 16 -24.4637 2.00000 17 -24.3500 2.00000 18 -24.3392 2.00000 19 -24.2465 2.00000 20 -24.2069 2.00000 21 -24.1645 2.00000 22 -24.0780 2.00000 23 -23.2914 2.00000 24 -23.2789 2.00000 25 -23.1299 2.00000 26 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21.21411 -0.074031 -0.015661 0.091396 3.22352 8.16709 19.00653 0.359369 -0.095774 -0.053588 3.82063 1.53692 12.62297 0.098037 0.035700 0.214422 6.82875 3.21679 19.00653 0.359369 -0.095774 -0.053588 0.21540 6.48721 12.62297 0.098037 0.035700 0.214422 0.87027 2.42970 18.78038 -0.151245 0.041454 -0.005229 6.33494 7.43556 12.31680 -0.004870 0.008120 -0.038917 4.47550 7.38000 18.78038 -0.151245 0.041454 -0.005229 2.72971 2.48526 12.31680 -0.004870 0.008120 -0.038917 3.33162 8.75045 20.46010 -0.089347 -0.031602 -0.017715 3.89750 0.38602 11.76126 -0.014590 -0.042351 -0.065127 6.93686 3.80015 20.46010 -0.089347 -0.031602 -0.017715 0.29227 5.33631 11.76126 -0.014590 -0.042351 -0.065127 3.08207 9.28557 18.10361 -0.028853 0.035247 -0.007480 3.56694 1.00784 14.09502 0.017668 -0.010166 -0.066813 6.68730 4.33527 18.10361 -0.028853 0.035247 -0.007480 -0.03829 5.95814 14.09502 0.017668 -0.010166 -0.066813 2.07269 7.23750 18.99332 -0.047097 0.045619 -0.007084 5.12914 2.29336 12.71242 -0.069869 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2.11029 0.21445 13.86633 -0.183154 -0.120291 0.021831 1.53644 6.12489 16.52800 0.012085 -0.078128 0.022743 4.97275 3.86971 13.19879 0.027760 -0.126832 -0.108790 5.14167 1.17460 16.52800 0.012085 -0.078128 0.022743 1.36752 8.82000 13.19879 0.027760 -0.126832 -0.108790 1.45557 7.88616 15.46836 0.096418 0.021074 -0.057894 6.11406 2.00278 13.81456 -0.062803 0.037609 -0.097007 5.06081 2.93587 15.46836 0.096418 0.021074 -0.057894 2.50883 6.95307 13.81456 -0.062803 0.037609 -0.097007 0.19510 7.03577 15.16374 -0.008908 0.039938 -0.033795 0.33111 2.38298 14.46348 -0.141046 -0.070212 0.026544 3.80033 2.08548 15.16374 -0.008908 0.039938 -0.033795 3.93634 7.33328 14.46348 -0.141046 -0.070212 0.026544 1.08916 1.16853 19.81896 0.024804 0.008976 0.037563 1.21802 6.96139 21.68117 0.006526 0.076296 0.024452 4.69440 6.11882 19.81896 0.024804 0.008976 0.037563 4.82325 2.01109 21.68117 0.006526 0.076296 0.024452 2.09513 0.07924 20.43935 0.080477 -0.083356 -0.052922 2.12066 8.19683 21.49134 -0.085675 -0.004536 0.060415 5.70037 5.02953 20.43935 0.080477 -0.083356 -0.052922 5.72589 3.24654 21.49134 -0.085675 -0.004536 0.060415 0.94785 4.89326 20.57422 0.058486 0.094743 -0.002184 1.01508 3.26664 21.72078 0.118706 -0.213385 0.035873 4.55308 -0.05703 20.57422 0.058486 0.094743 -0.002184 4.62032 8.21694 21.72078 0.118706 -0.213385 0.035873 1.91213 6.05507 20.00091 0.004040 -0.015022 0.057692 1.82141 1.97701 21.61912 -0.035371 0.058411 0.128700 5.51737 1.10478 20.00091 0.004040 -0.015022 0.057692 5.42665 6.92731 21.61912 -0.035371 0.058411 0.128700 2.64139 5.57301 23.50264 -0.100972 0.074601 0.010474 2.45274 3.08341 18.92909 0.079578 0.065589 0.037894 6.24663 0.62271 23.50264 -0.100972 0.074601 0.010474 6.05798 8.03371 18.92909 0.079578 0.065589 0.037894 0.14133 -0.42098 23.83730 -0.000403 -0.001074 -0.023143 0.46829 7.91991 18.92347 -0.144217 0.058043 0.089180 3.74657 4.52931 23.83730 -0.000403 -0.001074 -0.023143 4.07352 2.96961 18.92347 -0.144217 0.058043 0.089180 ----------------------------------------------------------------------------------- total drift: -0.015458 -0.005050 -0.019894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6905905393 eV energy without entropy= -504.6905876529 energy(sigma->0) = -504.69058910 d Force =-0.5713084E-02[-0.164E-01, 0.500E-02] d Energy =-0.5531274E-02-0.182E-03 d Force = 0.1814423E+02[ 0.186E+02, 0.177E+02] d Ewald = 0.1814680E+02-0.257E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2404550E-01 (-0.1919476E+01) number of electron 319.9999990 magnetization augmentation part 24.2902630 magnetization free energy = -0.499353807880E+03 energy without entropy= -0.499353802471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3550109E-01 (-0.3936561E-01) number of electron 319.9999990 magnetization augmentation part 24.2915462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.9550 free energy = -0.499389308966E+03 energy without entropy= -0.499389297045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2144447E-02 (-0.6734922E-03) number of electron 319.9999990 magnetization augmentation part 24.2872438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 1.0053 1.8492 free energy = -0.499387164519E+03 energy without entropy= -0.499387142075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4235538E-03 (-0.5479768E-03) number of electron 319.9999990 magnetization augmentation part 24.2855323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 2.1894 0.9929 0.9929 free energy = -0.499386740965E+03 energy without entropy= -0.499386690142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1285615E-04 (-0.1064844E-03) number of electron 319.9999990 magnetization augmentation part 24.2865091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.3872 1.0748 1.0748 0.8007 free energy = -0.499386728109E+03 energy without entropy= -0.499386662941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1217161E-04 (-0.1613014E-04) number of electron 319.9999990 magnetization augmentation part 24.2864239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 2.4214 1.1838 1.1838 0.9902 0.9902 free energy = -0.499386740281E+03 energy without entropy= -0.499386662900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3569399E-05 (-0.1392625E-05) number of electron 319.9999990 magnetization augmentation part 24.2864239 magnetization free energy = -0.499386736711E+03 energy without entropy= -0.499386646473E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5885 2 -41.5885 3 -44.6322 4 -44.6322 5-100.1188 6 -95.9364 7-100.1188 8 -95.9364 9 -79.8776 10 -75.6054 11 -79.8776 12 -75.6054 13 -80.1956 14 -75.2146 15 -80.1956 16 -75.2146 17 -79.4500 18 -76.0873 19 -79.4500 20 -76.0873 21 -79.8067 22 -75.8318 23 -79.8067 24 -75.8318 25 -78.5070 26 -77.0365 27 -78.5070 28 -77.0365 29 -78.4466 30 -76.5323 31 -78.4466 32 -76.5323 33 -77.5168 34 -77.2571 35 -77.5168 36 -77.2571 37 -80.7962 38 -80.7450 39 -80.7962 40 -80.7450 41 -80.6749 42 -80.6739 43 -80.6749 44 -80.6739 45 -81.6782 46 -79.9344 47 -81.6782 48 -79.9344 49 -42.4599 50 -39.3527 51 -42.4599 52 -39.3527 53 -42.2950 54 -40.4161 55 -42.2950 56 -40.4161 57 -42.3047 58 -39.7435 59 -42.3047 60 -39.7435 61 -41.9044 62 -39.6671 63 -41.9044 64 -39.6671 65 -41.3271 66 -39.6765 67 -41.3271 68 -39.6765 69 -39.9178 70 -40.9333 71 -39.9178 72 -40.9333 73 -43.7215 74 -44.2515 75 -43.7215 76 -44.2515 77 -44.1610 78 -44.0448 79 -44.1610 80 -44.0448 81 -43.8872 82 -44.4233 83 -43.8872 84 -44.4233 85 -43.5111 86 -43.9873 87 -43.5111 88 -43.9873 89 -45.5888 90 -43.2933 91 -45.5888 92 -43.2933 93 -45.4944 94 -43.2698 95 -45.4944 96 -43.2698 E-fermi : -1.7072 XC(G=0): -4.2392 alpha+bet : -3.1374 Fermi energy: -1.7071870797 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5591 2.00000 2 -28.5410 2.00000 3 -26.3935 2.00000 4 -26.3851 2.00000 5 -25.7367 2.00000 6 -25.6404 2.00000 7 -25.5347 2.00000 8 -25.4599 2.00000 9 -25.4548 2.00000 10 -25.2287 2.00000 11 -25.0876 2.00000 12 -25.0597 2.00000 13 -24.6528 2.00000 14 -24.6393 2.00000 15 -24.4097 2.00000 16 -24.3743 2.00000 17 -24.3605 2.00000 18 -24.3539 2.00000 19 -24.3427 2.00000 20 -24.3212 2.00000 21 -24.1766 2.00000 22 -24.0632 2.00000 23 -23.2899 2.00000 24 -23.2644 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2.00000 126 -6.2909 2.00000 127 -6.2457 2.00000 128 -6.2198 2.00000 129 -6.1955 2.00000 130 -6.0580 2.00000 131 -6.0203 2.00000 132 -5.9493 2.00000 133 -5.3630 2.00000 134 -5.3173 2.00000 135 -5.3007 2.00000 136 -5.1988 2.00000 137 -5.0222 2.00000 138 -4.9589 2.00000 139 -4.7916 2.00000 140 -4.6928 2.00000 141 -4.4756 2.00000 142 -4.4261 2.00000 143 -4.3472 2.00000 144 -4.2106 2.00000 145 -4.1876 2.00000 146 -4.0862 2.00000 147 -3.8484 2.00000 148 -3.8223 2.00000 149 -3.7077 2.00000 150 -3.7066 2.00000 151 -3.6046 2.00000 152 -3.5870 2.00000 153 -3.4518 2.00000 154 -3.3457 2.00000 155 -2.3742 2.00000 156 -2.3181 2.00000 157 -2.1688 2.00000 158 -2.0682 2.00000 159 -1.8534 1.99996 160 -1.8256 1.99919 161 -1.5986 0.00212 162 -0.4399 0.00000 163 -0.0618 0.00000 164 0.3253 0.00000 165 0.9380 0.00000 166 1.1860 0.00000 167 1.4154 0.00000 168 1.8454 0.00000 169 1.8857 0.00000 170 1.9433 0.00000 171 1.9689 0.00000 172 2.1566 0.00000 173 2.3913 0.00000 174 2.5300 0.00000 175 2.6411 0.00000 176 2.7290 0.00000 177 2.8103 0.00000 178 2.9221 0.00000 179 2.9237 0.00000 180 2.9475 0.00000 181 2.9764 0.00000 182 3.0693 0.00000 183 3.0950 0.00000 184 3.2244 0.00000 185 3.2552 0.00000 186 3.4689 0.00000 187 3.5174 0.00000 188 3.6881 0.00000 189 3.7490 0.00000 190 3.8152 0.00000 191 3.8244 0.00000 192 3.9312 0.00000 193 4.0546 0.00000 194 4.1231 0.00000 195 4.1598 0.00000 196 4.1892 0.00000 197 4.3145 0.00000 198 4.4346 0.00000 199 4.5400 0.00000 200 4.5523 0.00000 201 4.7340 0.00000 202 4.8857 0.00000 203 4.9306 0.00000 204 5.0042 0.00000 205 5.1143 0.00000 206 5.2087 0.00000 207 5.2538 0.00000 208 5.2805 0.00000 209 5.3228 0.00000 210 5.3426 0.00000 211 5.4036 0.00000 212 5.4642 0.00000 213 5.5572 0.00000 214 5.5935 0.00000 215 5.6545 0.00000 216 5.6768 0.00000 217 5.7264 0.00000 218 5.7759 0.00000 219 5.8174 0.00000 220 5.8482 0.00000 221 5.9203 0.00000 222 5.9535 0.00000 223 5.9720 0.00000 224 6.0268 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -12.8016 2.00000 53 -12.6651 2.00000 54 -12.5343 2.00000 55 -12.0402 2.00000 56 -11.9681 2.00000 57 -11.6019 2.00000 58 -11.5205 2.00000 59 -11.4843 2.00000 60 -11.3214 2.00000 61 -11.2497 2.00000 62 -11.2153 2.00000 63 -10.9667 2.00000 64 -10.8725 2.00000 65 -10.7568 2.00000 66 -10.7257 2.00000 67 -10.6996 2.00000 68 -10.6501 2.00000 69 -10.6126 2.00000 70 -10.5111 2.00000 71 -10.2897 2.00000 72 -10.1935 2.00000 73 -10.1455 2.00000 74 -10.0555 2.00000 75 -10.0514 2.00000 76 -9.9776 2.00000 77 -9.9416 2.00000 78 -9.9235 2.00000 79 -9.7123 2.00000 80 -9.7101 2.00000 81 -9.6742 2.00000 82 -9.6103 2.00000 83 -9.4833 2.00000 84 -9.3664 2.00000 85 -9.0649 2.00000 86 -8.8645 2.00000 87 -8.7765 2.00000 88 -8.7339 2.00000 89 -8.5441 2.00000 90 -8.4978 2.00000 91 -8.4177 2.00000 92 -8.3992 2.00000 93 -8.3365 2.00000 94 -8.3046 2.00000 95 -8.2006 2.00000 96 -8.1199 2.00000 97 -8.0882 2.00000 98 -8.0758 2.00000 99 -8.0599 2.00000 100 -8.0296 2.00000 101 -8.0292 2.00000 102 -7.9797 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5.42239 6.92314 21.61207 -0.025155 0.036547 0.109543 2.64182 5.56677 23.50641 -0.059484 0.052370 -0.004361 2.45087 3.08448 18.92751 0.022092 0.041296 -0.010223 6.24705 0.61647 23.50641 -0.059484 0.052370 -0.004361 6.05610 8.03478 18.92751 0.022092 0.041296 -0.010223 0.14704 -0.42568 23.83178 0.007134 -0.016864 -0.003420 0.46422 7.91755 18.92362 -0.069976 0.024616 0.035674 3.75227 4.52461 23.83178 0.007134 -0.016864 -0.003420 4.06945 2.96725 18.92362 -0.069976 0.024616 0.035674 ----------------------------------------------------------------------------------- total drift: -0.000945 -0.001133 0.037557 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.6967076064 eV energy without entropy= -504.6966173684 energy(sigma->0) = -504.69666249 d Force = 0.6198831E-02[-0.195E-03, 0.126E-01] d Energy = 0.6117067E-02 0.818E-04 d Force =-0.1399085E+02[-0.137E+02,-0.143E+02] d Ewald =-0.1399210E+02 0.124E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1325848E-02 (-0.3691393E+00) number of electron 319.9999984 magnetization augmentation part 24.2872147 magnetization free energy = -0.499385414433E+03 energy without entropy= -0.499385300652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6595847E-02 (-0.7505782E-02) number of electron 319.9999984 magnetization augmentation part 24.2883827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0133 1.0133 free energy = -0.499392010279E+03 energy without entropy= -0.499391921618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4336848E-03 (-0.1458120E-03) number of electron 319.9999984 magnetization augmentation part 24.2882603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 1.0277 1.8528 free energy = -0.499391576595E+03 energy without entropy= -0.499391498116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7583947E-04 (-0.9662036E-04) number of electron 319.9999984 magnetization augmentation part 24.2882796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.2173 0.9869 0.9869 free energy = -0.499391500755E+03 energy without entropy= -0.499391430265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7190101E-05 (-0.1603603E-04) number of electron 319.9999984 magnetization augmentation part 24.2882060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.3501 1.0675 1.0675 0.8572 free energy = -0.499391507945E+03 energy without entropy= -0.499391439170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3833211E-05 (-0.2279899E-05) number of electron 319.9999984 magnetization augmentation part 24.2882060 magnetization free energy = -0.499391511778E+03 energy without entropy= -0.499391444450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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0.050509 0.006946 0.14478 -0.42395 23.83401 0.013602 -0.028930 0.008927 0.46505 7.91881 18.92398 -0.050097 0.019004 0.029545 3.75002 4.52634 23.83401 0.013602 -0.028930 0.008927 4.07029 2.96852 18.92398 -0.050097 0.019004 0.029545 ----------------------------------------------------------------------------------- total drift: -0.014959 -0.020225 0.019387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7026637393 eV energy without entropy= -504.7025964105 energy(sigma->0) = -504.70263007 d Force = 0.5914184E-02[ 0.366E-02, 0.817E-02] d Energy = 0.5956133E-02-0.419E-04 d Force =-0.1389195E+01[-0.134E+01,-0.144E+01] d Ewald =-0.1389286E+01 0.919E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005956 1 .order -0.005914 -0.008167 -0.003661 (g-gl).g = 0.261E-01 g.g = 0.327E-01 gl.gl = 0.474E-01 g(Force) = 0.327E-01 g(Stress)= 0.000E+00 ortho = 0.588E-03 gamma = 0.55154 trial = 0.24724 opt step = 0.43031 (harmonic = 0.44811) maximal distance =0.00883005 next E = -504.704036 (d E = -0.00733) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2631071E-02 (-0.2023451E+00) number of electron 319.9999978 magnetization augmentation part 24.2885542 magnetization free energy = -0.499388876874E+03 energy without entropy= -0.499388806120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3632810E-02 (-0.4141098E-02) number of electron 319.9999978 magnetization augmentation part 24.2893532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0132 1.0132 free energy = -0.499392509684E+03 energy without entropy= -0.499392454766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2394275E-03 (-0.7999961E-04) number of electron 319.9999978 magnetization augmentation part 24.2893744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 1.0282 1.8552 free energy = -0.499392270256E+03 energy without entropy= -0.499392222197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4272967E-04 (-0.5335248E-04) number of electron 319.9999978 magnetization augmentation part 24.2894181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2166 0.9876 0.9876 free energy = -0.499392227527E+03 energy without entropy= -0.499392185811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4273461E-05 (-0.8888350E-05) number of electron 319.9999978 magnetization augmentation part 24.2894181 magnetization free energy = -0.499392231800E+03 energy without entropy= -0.499392191978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5906 2 -41.5906 3 -44.6299 4 -44.6299 5-100.1219 6 -95.9479 7-100.1219 8 -95.9479 9 -79.8958 10 -75.6132 11 -79.8958 12 -75.6132 13 -80.2139 14 -75.2061 15 -80.2139 16 -75.2061 17 -79.4540 18 -76.0809 19 -79.4540 20 -76.0809 21 -79.7815 22 -75.8761 23 -79.7815 24 -75.8761 25 -78.5182 26 -77.0244 27 -78.5182 28 -77.0244 29 -78.4327 30 -76.5422 31 -78.4327 32 -76.5422 33 -77.5189 34 -77.2576 35 -77.5189 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-.295E+02 0.492E+02 -.243E+03 0.324E+02 -.546E+02 0.249E+03 -.292E+01 0.538E+01 -.585E+01 0.312E-03 -.523E-04 -.966E-04 -.329E+02 0.217E+02 -.562E+01 0.392E+02 -.244E+02 0.173E+01 -.631E+01 0.266E+01 0.388E+01 -.252E-04 0.624E-04 -.336E-03 ----------------------------------------------------------------------------------------------- 0.247E+01 0.471E+02 0.133E+03 0.334E-12 0.448E-12 -.509E-11 -.248E+01 -.471E+02 -.133E+03 -.461E-02 -.302E-02 -.108E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21735 -0.13344 15.12033 -0.004253 0.031357 0.006785 3.38789 4.81685 15.12033 -0.004253 0.031357 0.006785 6.95807 9.13075 21.21497 -0.052374 -0.013007 0.058139 3.35283 4.18046 21.21497 -0.052374 -0.013007 0.058139 3.22694 8.16667 19.00399 -0.015446 -0.072828 -0.033880 3.82263 1.53895 12.62513 -0.074220 -0.154082 0.028686 6.83217 3.21638 19.00399 -0.015446 -0.072828 -0.033880 0.21739 6.48925 12.62513 -0.074220 -0.154082 0.028686 0.86769 2.42919 18.77843 0.011665 -0.021426 -0.027641 6.33553 7.43746 12.31722 0.035945 -0.005198 -0.004665 4.47293 7.37948 18.77843 0.011665 -0.021426 -0.027641 2.73030 2.48716 12.31722 0.035945 -0.005198 -0.004665 3.32893 8.75053 20.45735 -0.049413 -0.017832 -0.011016 3.89714 0.38717 11.75888 -0.004702 0.090645 0.050107 6.93417 3.80023 20.45735 -0.049413 -0.017832 -0.011016 0.29191 5.33747 11.75888 -0.004702 0.090645 0.050107 3.08119 9.28458 18.10058 0.009965 0.032132 0.002001 3.56837 1.00763 14.09424 0.039176 0.003325 -0.049304 6.68642 4.33429 18.10058 0.009965 0.032132 0.002001 -0.03686 5.95793 14.09424 0.039176 0.003325 -0.049304 2.07082 7.23802 18.99184 0.059769 0.097377 -0.003132 5.12901 2.29351 12.71197 0.043866 0.015613 -0.007021 5.67606 2.28773 18.99184 0.059769 0.097377 -0.003132 1.52377 7.24380 12.71197 0.043866 0.015613 -0.007021 1.17722 0.64891 16.49530 -0.011364 -0.028751 0.022204 5.40265 8.79312 14.23648 -0.031461 0.013535 -0.038724 4.78246 5.59921 16.49530 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0.021583 0.006731 1.45657 7.88500 15.46951 0.022312 0.007334 -0.021321 6.11203 2.00448 13.81355 -0.006081 0.027769 -0.020342 5.06181 2.93470 15.46951 0.022312 0.007334 -0.021321 2.50679 6.95477 13.81355 -0.006081 0.027769 -0.020342 0.19455 7.03834 15.16441 -0.024068 0.009260 -0.047934 0.32779 2.38386 14.46507 0.013252 0.015200 -0.008501 3.79978 2.08805 15.16441 -0.024068 0.009260 -0.047934 3.93302 7.33415 14.46507 0.013252 0.015200 -0.008501 1.08794 1.16907 19.81835 0.017363 0.019454 0.012149 1.21847 6.96216 21.68154 0.003034 0.011594 0.002910 4.69318 6.11937 19.81835 0.017363 0.019454 0.012149 4.82370 2.01186 21.68154 0.003034 0.011594 0.002910 2.09429 0.07832 20.43710 0.004860 -0.040056 -0.037465 2.12011 8.19688 21.48984 -0.074886 -0.005488 0.047260 5.69952 5.02862 20.43710 0.004860 -0.040056 -0.037465 5.72534 3.24658 21.48984 -0.074886 -0.005488 0.047260 0.94819 4.89335 20.57356 0.009968 0.060198 -0.015570 1.01789 3.26155 21.73466 -0.097824 -0.093487 -0.047379 4.55343 -0.05695 20.57356 0.009968 0.060198 -0.015570 4.62313 8.21185 21.73466 -0.097824 -0.093487 -0.047379 1.91129 6.05426 20.00102 0.015311 0.032236 -0.003478 1.81968 1.97658 21.61939 -0.028369 -0.028196 0.081266 5.51653 1.10396 20.00102 0.015311 0.032236 -0.003478 5.42491 6.92688 21.61939 -0.028369 -0.028196 0.081266 2.64028 5.57231 23.50363 0.067668 -0.016108 -0.063320 2.45267 3.08458 18.92843 0.066359 0.057270 0.019683 6.24551 0.62202 23.50363 0.067668 -0.016108 -0.063320 6.05790 8.03487 18.92843 0.066359 0.057270 0.019683 0.14311 -0.42267 23.83566 0.017856 -0.037552 0.017815 0.46567 7.91974 18.92425 -0.035607 0.014899 0.025293 3.74834 4.52762 23.83566 0.017856 -0.037552 0.017815 4.07091 2.96945 18.92425 -0.035607 0.014899 0.025293 ----------------------------------------------------------------------------------- total drift: -0.016650 -0.027517 0.008342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7042372180 eV energy without entropy= -504.7041973958 energy(sigma->0) = -504.70421731 d Force = 0.1556992E-02[ 0.403E-03, 0.271E-02] d Energy = 0.1573479E-02-0.165E-04 d Force =-0.9658039E+00[-0.939E+00,-0.993E+00] d Ewald =-0.9658374E+00 0.334E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1952210E-02 (-0.1622756E+00) number of electron 319.9999973 magnetization augmentation part 24.2928403 magnetization free energy = -0.499394179737E+03 energy without entropy= -0.499394150924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3016302E-02 (-0.3346297E-02) number of electron 319.9999973 magnetization augmentation part 24.2921007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 1.0160 free energy = -0.499397196038E+03 energy without entropy= -0.499397167262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1742366E-03 (-0.5737790E-04) number of electron 319.9999973 magnetization augmentation part 24.2929431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 1.0350 1.8915 free energy = -0.499397021802E+03 energy without entropy= -0.499396995756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2104216E-04 (-0.3694450E-04) number of electron 319.9999973 magnetization augmentation part 24.2932992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 2.2654 1.0317 1.0317 free energy = -0.499397000760E+03 energy without entropy= -0.499396976681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4281887E-05 (-0.6572710E-05) number of electron 319.9999973 magnetization augmentation part 24.2932992 magnetization free energy = -0.499397005041E+03 energy without entropy= -0.499396981364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5939 2 -41.5939 3 -44.6300 4 -44.6300 5-100.1192 6 -95.9498 7-100.1192 8 -95.9498 9 -79.8998 10 -75.6083 11 -79.8998 12 -75.6083 13 -80.2127 14 -75.2204 15 -80.2127 16 -75.2204 17 -79.4440 18 -76.0897 19 -79.4440 20 -76.0897 21 -79.7823 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289254 Edisp (eV): -5.31255 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78725.60852 78988.22637-85578.46490 -366.47188 394.94842 292.27839 Hartree 83458.49156 83754.31410-77816.83718 -174.02414 195.00232 178.38560 E(xc) -1470.46749 -1470.35114 -1473.83300 -0.88539 1.00289 0.75085 Local ************************159028.58755 500.37986 -550.52052 -449.28661 n-local -842.96872 -836.16775 -856.72384 -2.91854 1.14768 0.74506 augment 206.12057 209.78363 220.08046 2.58810 -2.60615 -1.27239 Kinetic 6053.22416 6093.58690 6267.47856 41.72279 -39.54648 -22.10487 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73080 -6.45807 -5.81034 0.08012 -0.16049 -0.02305 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-.291E-03 -.293E+02 0.491E+02 -.243E+03 0.323E+02 -.545E+02 0.249E+03 -.291E+01 0.537E+01 -.584E+01 0.176E-03 -.616E-04 0.231E-03 -.330E+02 0.218E+02 -.560E+01 0.393E+02 -.245E+02 0.169E+01 -.632E+01 0.266E+01 0.389E+01 0.259E-04 -.128E-04 -.322E-03 -.293E+02 0.491E+02 -.243E+03 0.323E+02 -.545E+02 0.249E+03 -.291E+01 0.537E+01 -.584E+01 0.176E-03 -.617E-04 0.231E-03 -.330E+02 0.218E+02 -.560E+01 0.393E+02 -.245E+02 0.169E+01 -.632E+01 0.266E+01 0.389E+01 0.259E-04 -.128E-04 -.322E-03 ----------------------------------------------------------------------------------------------- 0.149E+01 0.464E+02 0.133E+03 -.504E-12 0.462E-12 -.159E-11 -.152E+01 -.464E+02 -.133E+03 -.749E-02 0.156E-01 -.892E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21828 -0.13328 15.12076 -0.007060 0.026839 0.003856 3.38695 4.81702 15.12076 -0.007060 0.026839 0.003856 6.95761 9.13104 21.21699 -0.043824 -0.013320 0.042026 3.35237 4.18075 21.21699 -0.043824 -0.013320 0.042026 3.22861 8.16622 19.00570 -0.031050 0.002761 -0.052802 3.82193 1.53626 12.62613 -0.053799 -0.018565 0.049583 6.83384 3.21593 19.00570 -0.031050 0.002761 -0.052802 0.21669 6.48655 12.62613 -0.053799 -0.018565 0.049583 0.86853 2.42954 18.77914 0.032765 -0.032289 -0.028333 6.33516 7.43569 12.31646 0.052238 -0.025172 0.005313 4.47376 7.37984 18.77914 0.032765 -0.032289 -0.028333 2.72992 2.48540 12.31646 0.052238 -0.025172 0.005313 3.32931 8.74945 20.45971 -0.038152 -0.014155 -0.003411 3.89724 0.38602 11.76064 -0.004159 0.012799 -0.000162 6.93454 3.79916 20.45971 -0.038152 -0.014155 -0.003411 0.29200 5.33631 11.76064 -0.004159 0.012799 -0.000162 3.08218 9.28607 18.10378 0.015293 0.007682 0.010722 3.56797 1.00746 14.09482 0.038135 -0.005397 -0.038540 6.68742 4.33578 18.10378 0.015293 0.007682 0.010722 -0.03726 5.95776 14.09482 0.038135 -0.005397 -0.038540 2.07254 7.23936 18.99305 0.027768 0.062827 -0.005545 5.12895 2.29256 12.71197 0.016035 -0.004161 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0.036110 5.70059 5.02767 20.43762 -0.025909 -0.020357 -0.026268 5.72387 3.24680 21.49252 -0.047477 -0.000999 0.036110 0.94903 4.89623 20.57369 -0.006926 0.046197 -0.019445 1.01611 3.26048 21.72052 -0.085158 -0.089871 -0.038439 4.55427 -0.05406 20.57369 -0.006926 0.046197 -0.019445 4.62135 8.21078 21.72052 -0.085158 -0.089871 -0.038439 1.91244 6.05574 20.00154 0.018800 0.036104 -0.013093 1.82025 1.97762 21.62329 -0.017968 -0.059021 0.068107 5.51768 1.10545 20.00154 0.018800 0.036104 -0.013093 5.42549 6.92792 21.62329 -0.017968 -0.059021 0.068107 2.64062 5.57421 23.50169 0.040624 -0.003392 -0.047238 2.45426 3.08540 18.92905 0.021215 0.044024 -0.007952 6.24585 0.62392 23.50169 0.040624 -0.003392 -0.047238 6.05950 8.03569 18.92905 0.021215 0.044024 -0.007952 0.14185 -0.42204 23.83738 0.005378 -0.018197 0.000022 0.46574 7.92079 18.92484 -0.019842 0.009083 0.014178 3.74709 4.52826 23.83738 0.005378 -0.018197 0.000022 4.07098 2.97049 18.92484 -0.019842 0.009083 0.014178 ----------------------------------------------------------------------------------- total drift: -0.036852 0.015668 -0.034265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7095559189 eV energy without entropy= -504.7095322418 energy(sigma->0) = -504.70954408 d Force = 0.5317567E-02[ 0.425E-02, 0.639E-02] d Energy = 0.5318701E-02-0.113E-05 d Force =-0.4095255E+01[-0.407E+01,-0.412E+01] d Ewald =-0.4095247E+01-0.780E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005319 1 .order -0.005318 -0.006388 -0.004247 (g-gl).g = 0.189E-01 g.g = 0.212E-01 gl.gl = 0.327E-01 g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho = 0.220E-02 gamma = 0.57856 trial = 0.28386 opt step = 0.84667 (harmonic = 0.84667) maximal distance =0.01164464 next E = -504.713765 (d E = -0.00953) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7745973E-02 (-0.6365935E+00) number of electron 319.9999967 magnetization augmentation part 24.2997682 magnetization free energy = -0.499389254786E+03 energy without entropy= -0.499389241838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1168917E-01 (-0.1300566E-01) number of electron 319.9999967 magnetization augmentation part 24.2987191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 1.0231 free energy = -0.499400943960E+03 energy without entropy= -0.499400930526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7110268E-03 (-0.2227916E-03) number of electron 319.9999967 magnetization augmentation part 24.2999484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 1.0343 1.8949 free energy = -0.499400232933E+03 energy without entropy= -0.499400221816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1040213E-03 (-0.1436135E-03) number of electron 319.9999967 magnetization augmentation part 24.3005384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 2.2677 1.0317 1.0317 free energy = -0.499400128912E+03 energy without entropy= -0.499400119182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1304619E-04 (-0.2550666E-04) number of electron 319.9999967 magnetization augmentation part 24.3001952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.4772 1.1112 1.1112 0.8492 free energy = -0.499400141958E+03 energy without entropy= -0.499400132332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7340801E-05 (-0.3542656E-05) number of electron 319.9999967 magnetization augmentation part 24.3001952 magnetization free energy = -0.499400149299E+03 energy without entropy= -0.499400140050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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----------------------------------------------------------------------------------- -0.22015 -0.13295 15.12162 -0.010225 0.020047 -0.004205 3.38509 4.81734 15.12162 -0.010225 0.020047 -0.004205 6.95670 9.13162 21.22098 -0.028208 -0.014748 0.009662 3.35147 4.18132 21.22098 -0.028208 -0.014748 0.009662 3.23192 8.16533 19.00908 -0.063826 0.156426 -0.090897 3.82054 1.53091 12.62813 -0.016772 0.253204 0.091202 6.83716 3.21503 19.00908 -0.063826 0.156426 -0.090897 0.21530 6.48121 12.62813 -0.016772 0.253204 0.091202 0.87019 2.43024 18.78053 0.078754 -0.055012 -0.028822 6.33441 7.43220 12.31494 0.079773 -0.065407 0.022756 4.47542 7.38054 18.78053 0.078754 -0.055012 -0.028822 2.72918 2.48190 12.31494 0.079773 -0.065407 0.022756 3.33005 8.74733 20.46439 -0.010571 -0.009354 0.012888 3.89742 0.38373 11.76414 0.002391 -0.142908 -0.093261 6.93529 3.79704 20.46439 -0.010571 -0.009354 0.012888 0.29218 5.33403 11.76414 0.002391 -0.142908 -0.093261 3.08416 9.28902 18.11015 0.037873 -0.037385 0.044494 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1.21761 6.96208 21.68090 0.003534 -0.043854 -0.005960 4.69913 6.11960 19.82273 0.003279 0.042768 -0.021411 4.82285 2.01179 21.68090 0.003534 -0.043854 -0.005960 2.09748 0.07551 20.43867 -0.086589 0.019557 -0.004897 2.11572 8.19752 21.49783 0.006345 0.009509 0.013111 5.70271 5.02581 20.43867 -0.086589 0.019557 -0.004897 5.72096 3.24723 21.49783 0.006345 0.009509 0.013111 0.95069 4.90195 20.57396 -0.041739 0.019161 -0.027709 1.01259 3.25835 21.69248 -0.050963 -0.086277 -0.016323 4.55593 -0.04835 20.57396 -0.041739 0.019161 -0.027709 4.61782 8.20864 21.69248 -0.050963 -0.086277 -0.016323 1.91473 6.05869 20.00256 0.025092 0.044941 -0.032779 1.82139 1.97969 21.63103 0.000362 -0.111838 0.045435 5.51996 1.10839 20.00256 0.025092 0.044941 -0.032779 5.42662 6.92999 21.63103 0.000362 -0.111838 0.045435 2.64129 5.57797 23.49787 -0.013328 0.023000 -0.016254 2.45743 3.08702 18.93028 -0.069814 0.018920 -0.064441 6.24653 0.62768 23.49787 -0.013328 0.023000 -0.016254 6.06266 8.03731 18.93028 -0.069814 0.018920 -0.064441 0.13936 -0.42078 23.84080 -0.019636 0.021143 -0.036225 0.46588 7.92285 18.92601 0.010942 -0.001356 -0.008739 3.74460 4.52952 23.84080 -0.019636 0.021143 -0.036225 4.07111 2.97256 18.92601 0.010942 -0.001356 -0.008739 ----------------------------------------------------------------------------------- total drift: -0.003252 -0.012680 -0.045188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7137810326 eV energy without entropy= -504.7137717838 energy(sigma->0) = -504.71377641 d Force = 0.4104409E-02[-0.211E-03, 0.842E-02] d Energy = 0.4225114E-02-0.121E-03 d Force =-0.7978366E+01[-0.788E+01,-0.807E+01] d Ewald =-0.7978280E+01-0.866E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1564355E-02 (-0.7845443E-01) number of electron 319.9999966 magnetization augmentation part 24.2999276 magnetization free energy = -0.499401706313E+03 energy without entropy= -0.499401697191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1399403E-02 (-0.1548892E-02) number of electron 319.9999966 magnetization augmentation part 24.2997323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 1.0145 free energy = -0.499403105716E+03 energy without entropy= -0.499403096921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8804919E-04 (-0.2540972E-04) number of electron 319.9999966 magnetization augmentation part 24.3002243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 0.9933 2.0439 free energy = -0.499403017667E+03 energy without entropy= -0.499403009567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1048917E-04 (-0.2216090E-04) number of electron 319.9999966 magnetization augmentation part 24.3005222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.2210 0.9913 0.9913 free energy = -0.499403007177E+03 energy without entropy= -0.499402999920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3236346E-06 (-0.4704385E-05) number of electron 319.9999966 magnetization augmentation part 24.3005222 magnetization free energy = -0.499403007501E+03 energy without entropy= -0.499403000452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6045 2 -41.6045 3 -44.6264 4 -44.6264 5-100.1150 6 -95.9575 7-100.1150 8 -95.9575 9 -79.9066 10 -75.6069 11 -79.9066 12 -75.6069 13 -80.2091 14 -75.2420 15 -80.2091 16 -75.2420 17 -79.4317 18 -76.1163 19 -79.4317 20 -76.1163 21 -79.7840 22 -75.8524 23 -79.7840 24 -75.8524 25 -78.5330 26 -77.0353 27 -78.5330 28 -77.0353 29 -78.4149 30 -76.5694 31 -78.4149 32 -76.5694 33 -77.5169 34 -77.2458 35 -77.5169 36 -77.2458 37 -80.7771 38 -80.7524 39 -80.7771 40 -80.7524 41 -80.6888 42 -80.6214 43 -80.6888 44 -80.6214 45 -81.6776 46 -79.9337 47 -81.6776 48 -79.9337 49 -42.4879 50 -39.3207 51 -42.4879 52 -39.3207 53 -42.3271 54 -40.4420 55 -42.3271 56 -40.4420 57 -42.3211 58 -39.8398 59 -42.3211 60 -39.8398 61 -41.8764 62 -39.6581 63 -41.8764 64 -39.6581 65 -41.3154 66 -39.6505 67 -41.3154 68 -39.6505 69 -39.9445 70 -40.9503 71 -39.9445 72 -40.9503 73 -43.7521 74 -44.2713 75 -43.7521 76 -44.2713 77 -44.1221 78 -44.0725 79 -44.1221 80 -44.0725 81 -43.9687 82 -44.3153 83 -43.9687 84 -44.3153 85 -43.5183 86 -44.0259 87 -43.5183 88 -44.0259 89 -45.5684 90 -43.3338 91 -45.5684 92 -43.3338 93 -45.4889 94 -43.2976 95 -45.4889 96 -43.2976 E-fermi : -1.7044 XC(G=0): -4.2511 alpha+bet : -3.1374 Fermi energy: -1.7043572470 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5776 2.00000 2 -28.5594 2.00000 3 -26.3837 2.00000 4 -26.3749 2.00000 5 -25.7474 2.00000 6 -25.6466 2.00000 7 -25.5413 2.00000 8 -25.4710 2.00000 9 -25.4640 2.00000 10 -25.2327 2.00000 11 -25.0962 2.00000 12 -25.0605 2.00000 13 -24.6677 2.00000 14 -24.6525 2.00000 15 -24.4351 2.00000 16 -24.4040 2.00000 17 -24.3633 2.00000 18 -24.3580 2.00000 19 -24.3548 2.00000 20 -24.3410 2.00000 21 -24.1845 2.00000 22 -24.0767 2.00000 23 -23.3132 2.00000 24 -23.2896 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----------------------------------------------------------------------------------------------- -.138E+01 0.453E+02 0.135E+03 0.355E-13 -.188E-12 0.502E-11 0.135E+01 -.454E+02 -.135E+03 0.723E-02 0.324E-02 -.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22082 -0.13275 15.12188 -0.012199 0.017793 -0.005134 3.38442 4.81754 15.12188 -0.012199 0.017793 -0.005134 6.95626 9.13174 21.22237 -0.022293 -0.013108 0.001600 3.35103 4.18145 21.22237 -0.022293 -0.013108 0.001600 3.23275 8.16574 19.00981 -0.047985 0.125845 -0.057054 3.81999 1.53026 12.62922 0.021748 0.204622 0.031820 6.83798 3.21544 19.00981 -0.047985 0.125845 -0.057054 0.21476 6.48056 12.62922 0.021748 0.204622 0.031820 0.87110 2.43023 18.78087 0.064321 -0.042806 -0.025805 6.33453 7.43072 12.31454 0.058841 -0.047575 0.023428 4.47634 7.38052 18.78087 0.064321 -0.042806 -0.025805 2.72929 2.48042 12.31454 0.058841 -0.047575 0.023428 3.33025 8.74657 20.46603 0.001555 -0.008365 0.001728 3.89749 0.38231 11.76489 -0.000947 -0.115548 -0.063463 6.93549 3.79628 20.46603 0.001555 -0.008365 0.001728 0.29225 5.33260 11.76489 -0.000947 -0.115548 -0.063463 3.08500 9.28984 18.11250 0.039805 -0.006882 0.017395 3.56707 1.00691 14.09625 0.025936 -0.026021 0.001514 6.69024 4.33955 18.11250 0.039805 -0.006882 0.017395 -0.03817 5.95720 14.09625 0.025936 -0.026021 0.001514 2.07684 7.24286 18.99622 -0.066036 -0.018783 -0.019244 5.12864 2.28984 12.71198 -0.042804 -0.043873 0.012862 5.68208 2.29257 18.99622 -0.066036 -0.018783 -0.019244 1.52340 7.24014 12.71198 -0.042804 -0.043873 0.012862 1.17067 0.63960 16.50271 -0.024094 0.005943 0.010394 5.40209 8.78748 14.23371 0.036965 -0.019878 -0.032314 4.77591 5.58990 16.50271 -0.024094 0.005943 0.010394 1.79685 3.83718 14.23371 0.036965 -0.019878 -0.032314 1.88871 5.21850 16.65661 0.052352 -0.088398 0.043826 4.85716 4.64728 13.81568 -0.091617 -0.101598 -0.039909 5.49395 0.26820 16.65661 0.052352 -0.088398 0.043826 1.25193 9.59758 13.81568 -0.091617 -0.101598 -0.039909 0.55861 7.73422 15.84881 0.071986 0.055482 0.005107 6.70733 1.90022 14.65980 -0.055630 -0.005708 -0.025886 4.16384 2.78392 15.84881 0.071986 0.055482 0.005107 3.10209 6.85052 14.65980 -0.055630 -0.005708 -0.025886 1.26492 0.59100 20.63048 0.061729 -0.076105 0.035080 1.27632 7.90965 21.96403 -0.047534 0.011302 0.088297 4.87016 5.54129 20.63048 0.061729 -0.076105 0.035080 4.88155 2.95936 21.96403 -0.047534 0.011302 0.088297 1.75225 5.45920 20.80797 0.047452 0.060633 0.013399 1.86571 2.89378 22.01913 0.005198 0.071735 -0.047458 5.35749 0.50890 20.80797 0.047452 0.060633 0.013399 5.47094 7.84407 22.01913 0.005198 0.071735 -0.047458 3.43583 5.14101 23.14913 0.056466 -0.082259 0.011828 3.28523 3.31329 19.41590 0.061393 0.060839 0.112611 7.04106 0.19072 23.14913 0.056466 -0.082259 0.011828 6.89047 8.26358 19.41590 0.061393 0.060839 0.112611 0.93747 1.35307 17.12189 0.008224 0.002307 0.013421 5.73545 8.26725 13.38973 -0.003544 0.014722 0.016602 4.54270 6.30337 17.12189 0.008224 0.002307 0.013421 2.13022 3.31696 13.38973 -0.003544 0.014722 0.016602 1.85566 0.10416 16.94531 0.026090 -0.030021 0.023387 4.71195 9.44399 13.95149 0.008494 0.018012 -0.008517 5.46090 5.05446 16.94531 0.026090 -0.030021 0.023387 1.10672 4.49370 13.95149 0.008494 0.018012 -0.008517 1.13533 4.64824 16.41909 -0.003171 -0.030448 -0.030554 5.71055 5.15956 13.87075 0.084941 0.041218 0.027198 4.74057 9.59853 16.41909 -0.003171 -0.030448 -0.030554 2.10531 0.20927 13.87075 0.084941 0.041218 0.027198 1.53266 6.12878 16.51983 -0.055430 0.048816 0.008082 4.97503 3.86545 13.19835 0.002408 0.024217 0.020817 5.13790 1.17849 16.51983 -0.055430 0.048816 0.008082 1.36979 8.81574 13.19835 0.002408 0.024217 0.020817 1.45496 7.89020 15.46297 -0.061359 -0.010931 0.019880 6.11447 2.00326 13.80913 -0.005676 0.019262 -0.001148 5.06020 2.93991 15.46297 -0.061359 -0.010931 0.019880 2.50923 6.95356 13.80913 -0.005676 0.019262 -0.001148 0.19607 7.03643 15.15955 -0.031150 0.000031 -0.035810 0.33309 2.37777 14.46034 0.018987 0.026333 -0.007840 3.80130 2.08614 15.15955 -0.031150 0.000031 -0.035810 3.93833 7.32807 14.46034 0.018987 0.026333 -0.007840 1.09525 1.16955 19.82362 0.002150 0.040140 -0.015046 1.21743 6.96187 21.68073 0.004150 -0.044648 -0.004226 4.70049 6.11985 19.82362 0.002150 0.040140 -0.015046 4.82267 2.01157 21.68073 0.004150 -0.044648 -0.004226 2.09780 0.07497 20.43900 -0.083794 0.019423 -0.001144 2.11477 8.19771 21.49969 0.014850 0.010708 0.011123 5.70304 5.02527 20.43900 -0.083794 0.019423 -0.001144 5.72000 3.24742 21.49969 0.014850 0.010708 0.011123 0.95106 4.90397 20.57392 -0.038794 0.018834 -0.024556 1.01116 3.25724 21.68294 -0.034715 -0.084316 -0.006819 4.55630 -0.04633 20.57392 -0.038794 0.018834 -0.024556 4.61640 8.20753 21.68294 -0.034715 -0.084316 -0.006819 1.91561 6.05988 20.00275 0.028258 0.047273 -0.036699 1.82178 1.97988 21.63385 0.009213 -0.101338 0.049579 5.52084 1.10959 20.00275 0.028258 0.047273 -0.036699 5.42701 6.93017 21.63385 0.009213 -0.101338 0.049579 2.64146 5.57935 23.49650 -0.012058 0.021444 -0.013574 2.45818 3.08765 18.93040 -0.072891 0.019123 -0.062269 6.24670 0.62905 23.49650 -0.012058 0.021444 -0.013574 6.06341 8.03795 18.93040 -0.072891 0.019123 -0.062269 0.13843 -0.42026 23.84178 -0.018186 0.014456 -0.025902 0.46597 7.92354 18.92636 0.018394 -0.001904 -0.010607 3.74367 4.53004 23.84178 -0.018186 0.014456 -0.025902 4.07121 2.97325 18.92636 0.018394 -0.001904 -0.010607 ----------------------------------------------------------------------------------- total drift: -0.015432 -0.016242 -0.059798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7170201650 eV energy without entropy= -504.7170131160 energy(sigma->0) = -504.71701664 d Force = 0.3239131E-02[ 0.288E-02, 0.360E-02] d Energy = 0.3239132E-02-0.127E-08 d Force =-0.3978375E+00[-0.384E+00,-0.412E+00] d Ewald =-0.3978302E+00-0.730E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003239 1 .order -0.003239 -0.003597 -0.002881 (g-gl).g = 0.427E-01 g.g = 0.389E-01 gl.gl = 0.212E-01 g(Force) = 0.389E-01 g(Stress)= 0.000E+00 ortho =-0.376E-03 gamma = 2.01252 trial = 0.09443 opt step = 0.37772 (harmonic = 0.47419) maximal distance =0.01139503 next E = -504.722813 (d E = -0.00903) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6970906E-02 (-0.7033893E+00) number of electron 319.9999970 magnetization augmentation part 24.2995869 magnetization free energy = -0.499396036271E+03 energy without entropy= -0.499396028668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1241107E-01 (-0.1374807E-01) number of electron 319.9999970 magnetization augmentation part 24.2997077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0196 1.0196 free energy = -0.499408447344E+03 energy without entropy= -0.499408440503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8247123E-03 (-0.2241933E-03) number of electron 319.9999970 magnetization augmentation part 24.3004926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 0.9898 2.0438 free energy = -0.499407622632E+03 energy without entropy= -0.499407617191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1398932E-03 (-0.1989939E-03) number of electron 319.9999970 magnetization augmentation part 24.3011250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.2178 0.9945 0.9945 free energy = -0.499407482739E+03 energy without entropy= -0.499407478731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7441351E-05 (-0.4221441E-04) number of electron 319.9999970 magnetization augmentation part 24.3007658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 2.3853 1.0978 1.0978 0.7994 free energy = -0.499407475298E+03 energy without entropy= -0.499407471591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4457488E-05 (-0.5296474E-05) number of electron 319.9999970 magnetization augmentation part 24.3007658 magnetization free energy = -0.499407479755E+03 energy without entropy= -0.499407476415E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6212 2 -41.6212 3 -44.6164 4 -44.6164 5-100.1201 6 -95.9669 7-100.1201 8 -95.9669 9 -79.9074 10 -75.6287 11 -79.9074 12 -75.6287 13 -80.2099 14 -75.2249 15 -80.2099 16 -75.2249 17 -79.4539 18 -76.1505 19 -79.4539 20 -76.1505 21 -79.7858 22 -75.8549 23 -79.7858 24 -75.8549 25 -78.5503 26 -77.0548 27 -78.5503 28 -77.0548 29 -78.4129 30 -76.5919 31 -78.4129 32 -76.5919 33 -77.5262 34 -77.2502 35 -77.5262 36 -77.2502 37 -80.7674 38 -80.7493 39 -80.7674 40 -80.7493 41 -80.6916 42 -80.5920 43 -80.6916 44 -80.5920 45 -81.6734 46 -79.9320 47 -81.6734 48 -79.9320 49 -42.5036 50 -39.3417 51 -42.5036 52 -39.3417 53 -42.3404 54 -40.4741 55 -42.3404 56 -40.4741 57 -42.3143 58 -39.8628 59 -42.3143 60 -39.8628 61 -41.8567 62 -39.6888 63 -41.8567 64 -39.6888 65 -41.3305 66 -39.6506 67 -41.3305 68 -39.6506 69 -39.9482 70 -40.9450 71 -39.9482 72 -40.9450 73 -43.7421 74 -44.2648 75 -43.7421 76 -44.2648 77 -44.1194 78 -44.0783 79 -44.1194 80 -44.0783 81 -43.9793 82 -44.2394 83 -43.9793 84 -44.2394 85 -43.5213 86 -44.0029 87 -43.5213 88 -44.0029 89 -45.5616 90 -43.3340 91 -45.5616 92 -43.3340 93 -45.4954 94 -43.3066 95 -45.4954 96 -43.3066 E-fermi : -1.6975 XC(G=0): -4.2536 alpha+bet : -3.1374 Fermi energy: -1.6975181245 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5890 2.00000 2 -28.5711 2.00000 3 -26.3818 2.00000 4 -26.3732 2.00000 5 -25.7419 2.00000 6 -25.6414 2.00000 7 -25.5327 2.00000 8 -25.4600 2.00000 9 -25.4526 2.00000 10 -25.2232 2.00000 11 -25.0839 2.00000 12 -25.0454 2.00000 13 -24.6745 2.00000 14 -24.6612 2.00000 15 -24.4356 2.00000 16 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78722.85861 78999.54098-85577.62513 -373.43163 378.93175 306.91096 Hartree 83457.93168 83758.09709-77813.95969 -180.29696 189.69352 186.00152 E(xc) -1470.68280 -1470.52329 -1473.99937 -0.89290 0.95395 0.80534 Local ************************159025.74245 514.70565 -531.92828 -469.59190 n-local -843.17848 -836.30377 -857.05463 -3.09232 0.86520 0.71618 augment 206.25703 209.77902 220.08147 2.51939 -2.45111 -1.40305 Kinetic 6055.69984 6094.04680 6267.62474 40.94130 -36.87683 -24.09782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72605 -6.43005 -5.80766 0.07720 -0.19119 -0.01574 ------------------------------------------------------------------------------------- Total 3.53979 1.94335 -2.25917 0.52972 -1.00299 -0.67451 in kB 3.05555 1.67751 -1.95012 0.45726 -0.86578 -0.58224 external pressure = 0.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 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-.249E+02 0.143E+01 -.638E+01 0.270E+01 0.391E+01 0.604E-03 -.112E-03 -.240E-02 ----------------------------------------------------------------------------------------------- -.401E+01 0.463E+02 0.136E+03 0.213E-12 0.419E-12 0.193E-11 0.398E+01 -.463E+02 -.136E+03 0.123E-01 -.541E-02 -.223E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22284 -0.13215 15.12269 -0.015756 0.010059 -0.009754 3.38239 4.81815 15.12269 -0.015756 0.010059 -0.009754 6.95496 9.13212 21.22655 -0.005550 -0.010353 -0.020228 3.34972 4.18183 21.22655 -0.005550 -0.010353 -0.020228 3.23523 8.16697 19.01199 -0.000202 0.032023 0.039945 3.81836 1.52831 12.63248 0.136757 0.053141 -0.147301 6.84047 3.21668 19.01199 -0.000202 0.032023 0.039945 0.21312 6.47861 12.63248 0.136757 0.053141 -0.147301 0.87386 2.43019 18.78189 0.027276 -0.003514 -0.025088 6.33486 7.42628 12.31332 -0.016739 0.018805 0.030006 4.47909 7.38048 18.78189 0.027276 -0.003514 -0.025088 2.72963 2.47599 12.31332 -0.016739 0.018805 0.030006 3.33086 8.74429 20.47095 0.032462 -0.005702 -0.022088 3.89771 0.37804 11.76716 -0.014457 -0.022305 0.031022 6.93610 3.79400 20.47095 0.032462 -0.005702 -0.022088 0.29247 5.32833 11.76716 -0.014457 -0.022305 0.031022 3.08752 9.29232 18.11955 0.032869 0.072059 -0.071369 3.56673 1.00623 14.09713 0.007661 -0.029220 0.059326 6.69276 4.34202 18.11955 0.032869 0.072059 -0.071369 -0.03851 5.95652 14.09713 0.007661 -0.029220 0.059326 2.07958 7.24542 18.99852 -0.096603 -0.041216 -0.035455 5.12800 2.28733 12.71208 -0.051554 -0.038254 0.028270 5.68481 2.29512 18.99852 -0.096603 -0.041216 -0.035455 1.52277 7.23763 12.71208 -0.051554 -0.038254 0.028270 1.16668 0.63462 16.50690 -0.002670 -0.013545 0.020703 5.40209 8.78421 14.23176 0.061593 -0.025867 -0.009788 4.77192 5.58491 16.50690 -0.002670 -0.013545 0.020703 1.79686 3.83392 14.23176 0.061593 -0.025867 -0.009788 1.88501 5.22267 16.65231 0.003700 -0.091563 0.021872 4.85728 4.64322 13.81776 -0.086208 -0.047491 0.006634 5.49024 0.27237 16.65231 0.003700 -0.091563 0.021872 1.25205 9.59351 13.81776 -0.086208 -0.047491 0.006634 0.55979 7.73156 15.84877 0.047936 0.040420 -0.010453 6.70872 1.89863 14.65773 -0.008281 0.021863 -0.046740 4.16502 2.78127 15.84877 0.047936 0.040420 -0.010453 3.10349 6.84893 14.65773 -0.008281 0.021863 -0.046740 1.26808 0.59144 20.63360 0.050182 -0.072868 0.021468 1.27498 7.90753 21.96906 -0.073497 0.003979 0.090988 4.87331 5.54173 20.63360 0.050182 -0.072868 0.021468 4.88021 2.95724 21.96906 -0.073497 0.003979 0.090988 1.75521 5.46222 20.80767 0.016912 0.052418 0.017846 1.86148 2.90232 22.01098 -0.079815 0.012775 -0.078785 5.36044 0.51192 20.80767 0.016912 0.052418 0.017846 5.46671 7.85262 22.01098 -0.079815 0.012775 -0.078785 3.43598 5.14048 23.15009 0.047103 -0.052488 -0.017080 3.28670 3.31638 19.41682 0.054944 0.065467 0.113187 7.04121 0.19018 23.15009 0.047103 -0.052488 -0.017080 6.89193 8.26667 19.41682 0.054944 0.065467 0.113187 0.93716 1.35174 17.12291 0.001704 0.012993 0.019273 5.73652 8.26479 13.38810 -0.005821 0.013410 0.012051 4.54240 6.30203 17.12291 0.001704 0.012993 0.019273 2.13128 3.31449 13.38810 -0.005821 0.013410 0.012051 1.85339 0.10130 16.95029 0.011705 -0.021424 0.009276 4.71333 9.44006 13.94803 -0.009302 0.030349 -0.019556 5.45863 5.05159 16.95029 0.011705 -0.021424 0.009276 1.10810 4.48976 13.94803 -0.009302 0.030349 -0.019556 1.13005 4.65252 16.41585 0.032543 -0.004951 -0.019414 5.70962 5.15756 13.87376 0.072421 0.029029 0.019693 4.73529 9.60282 16.41585 0.032543 -0.004951 -0.019414 2.10439 0.20727 13.87376 0.072421 0.029029 0.019693 1.52920 6.13385 16.51305 -0.045322 0.022412 0.015297 4.97604 3.86377 13.19966 0.007179 -0.013836 -0.009794 5.13443 1.18356 16.51305 -0.045322 0.022412 0.015297 1.37080 8.81407 13.19966 0.007179 -0.013836 -0.009794 1.45333 7.89293 15.45961 -0.046528 -0.008717 0.016517 6.11576 2.00283 13.80665 -0.008429 0.014031 0.004121 5.05856 2.94263 15.45961 -0.046528 -0.008717 0.016517 2.51052 6.95313 13.80665 -0.008429 0.014031 0.004121 0.19652 7.03534 15.15637 -0.023359 0.010535 -0.010301 0.33637 2.37479 14.45762 -0.021732 0.008275 0.001887 3.80175 2.08504 15.15637 -0.023359 0.010535 -0.010301 3.94161 7.32508 14.45762 -0.021732 0.008275 0.001887 1.09931 1.17029 19.82627 -0.000978 0.032264 0.003852 1.21691 6.96122 21.68022 0.005854 -0.043959 0.001570 4.70454 6.12059 19.82627 -0.000978 0.032264 0.003852 4.82214 2.01092 21.68022 0.005854 -0.043959 0.001570 2.09877 0.07335 20.44000 -0.076416 0.019595 0.009835 2.11191 8.19828 21.50525 0.038465 0.013788 0.006558 5.70400 5.02364 20.44000 -0.076416 0.019595 0.009835 5.71714 3.24798 21.50525 0.038465 0.013788 0.006558 0.95218 4.91002 20.57381 -0.029081 0.018242 -0.014566 1.00689 3.25390 21.65431 0.022221 -0.081681 0.025905 4.55741 -0.04028 20.57381 -0.029081 0.018242 -0.014566 4.61213 8.20419 21.65431 0.022221 -0.081681 0.025905 1.91826 6.06348 20.00334 0.037420 0.053798 -0.048351 1.82293 1.98044 21.64231 0.033231 -0.059905 0.063981 5.52350 1.11318 20.00334 0.037420 0.053798 -0.048351 5.42817 6.93074 21.64231 0.033231 -0.059905 0.063981 2.64196 5.58347 23.49240 -0.008016 0.015958 -0.006174 2.46043 3.08956 18.93077 -0.081700 0.019825 -0.056000 6.24720 0.63318 23.49240 -0.008016 0.015958 -0.006174 6.06567 8.03985 18.93077 -0.081700 0.019825 -0.056000 0.13565 -0.41869 23.84475 -0.014370 -0.005031 0.003902 0.46626 7.92562 18.92742 0.040248 -0.003624 -0.016698 3.74088 4.53160 23.84475 -0.014370 -0.005031 0.003902 4.07149 2.97532 18.92742 0.040248 -0.003624 -0.016698 ----------------------------------------------------------------------------------- total drift: -0.019612 -0.034012 -0.047303 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7226236304 eV energy without entropy= -504.7226202903 energy(sigma->0) = -504.72262196 d Force = 0.5516976E-02[ 0.239E-02, 0.864E-02] d Energy = 0.5603465E-02-0.865E-04 d Force =-0.1028547E+01[-0.905E+00,-0.115E+01] d Ewald =-0.1028320E+01-0.227E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1694222E-02 (-0.1028408E+00) number of electron 319.9999973 magnetization augmentation part 24.3002493 magnetization free energy = -0.499405781076E+03 energy without entropy= -0.499405777857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1825298E-02 (-0.2019164E-02) number of electron 319.9999973 magnetization augmentation part 24.3000444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0188 1.0188 free energy = -0.499407606374E+03 energy without entropy= -0.499407603405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1190294E-03 (-0.3261331E-04) number of electron 319.9999973 magnetization augmentation part 24.3005909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 0.9926 2.0491 free energy = -0.499407487345E+03 energy without entropy= -0.499407484733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1770959E-04 (-0.2860959E-04) number of electron 319.9999973 magnetization augmentation part 24.3009226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.2282 1.0055 1.0055 free energy = -0.499407469635E+03 energy without entropy= -0.499407467452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1666049E-05 (-0.6332983E-05) number of electron 319.9999973 magnetization augmentation part 24.3009226 magnetization free energy = -0.499407471301E+03 energy without entropy= -0.499407469234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6300 2 -41.6300 3 -44.6111 4 -44.6111 5-100.1220 6 -95.9725 7-100.1220 8 -95.9725 9 -79.9074 10 -75.6400 11 -79.9074 12 -75.6400 13 -80.2085 14 -75.2193 15 -80.2085 16 -75.2193 17 -79.4630 18 -76.1655 19 -79.4630 20 -76.1655 21 -79.7874 22 -75.8585 23 -79.7874 24 -75.8585 25 -78.5588 26 -77.0648 27 -78.5588 28 -77.0648 29 -78.4148 30 -76.6032 31 -78.4148 32 -76.6032 33 -77.5318 34 -77.2548 35 -77.5318 36 -77.2548 37 -80.7627 38 -80.7450 39 -80.7627 40 -80.7450 41 -80.6907 42 -80.5796 43 -80.6907 44 -80.5796 45 -81.6701 46 -79.9304 47 -81.6701 48 -79.9304 49 -42.5112 50 -39.3522 51 -42.5112 52 -39.3522 53 -42.3472 54 -40.4888 55 -42.3472 56 -40.4888 57 -42.3134 58 -39.8741 59 -42.3134 60 -39.8741 61 -41.8512 62 -39.7032 63 -41.8512 64 -39.7032 65 -41.3384 66 -39.6531 67 -41.3384 68 -39.6531 69 -39.9519 70 -40.9456 71 -39.9519 72 -40.9456 73 -43.7374 74 -44.2607 75 -43.7374 76 -44.2607 77 -44.1177 78 -44.0789 79 -44.1177 80 -44.0789 81 -43.9820 82 -44.2077 83 -43.9820 84 -44.2077 85 -43.5216 86 -43.9907 87 -43.5216 88 -43.9907 89 -45.5569 90 -43.3335 91 -45.5569 92 -43.3335 93 -45.4961 94 -43.3096 95 -45.4961 96 -43.3096 E-fermi : -1.6953 XC(G=0): -4.2507 alpha+bet : -3.1374 Fermi energy: -1.6953071710 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5934 2.00000 2 -28.5755 2.00000 3 -26.3792 2.00000 4 -26.3706 2.00000 5 -25.7382 2.00000 6 -25.6382 2.00000 7 -25.5281 2.00000 8 -25.4534 2.00000 9 -25.4465 2.00000 10 -25.2183 2.00000 11 -25.0764 2.00000 12 -25.0374 2.00000 13 -24.6769 2.00000 14 -24.6643 2.00000 15 -24.4358 2.00000 16 -24.4046 2.00000 17 -24.3876 2.00000 18 -24.3838 2.00000 19 -24.3825 2.00000 20 -24.3650 2.00000 21 -24.1855 2.00000 22 -24.0718 2.00000 23 -23.3329 2.00000 24 -23.3107 2.00000 25 -23.1429 2.00000 26 -23.1406 2.00000 27 -22.1419 2.00000 28 -22.1412 2.00000 29 -21.7828 2.00000 30 -21.7757 2.00000 31 -21.5884 2.00000 32 -21.5079 2.00000 33 -21.2772 2.00000 34 -21.1685 2.00000 35 -20.3141 2.00000 36 -20.2448 2.00000 37 -20.2041 2.00000 38 -20.1834 2.00000 39 -20.0963 2.00000 40 -20.0233 2.00000 41 -14.9034 2.00000 42 -14.4930 2.00000 43 -14.2428 2.00000 44 -14.2225 2.00000 45 -13.9083 2.00000 46 -13.7896 2.00000 47 -13.4949 2.00000 48 -13.1597 2.00000 49 -12.9971 2.00000 50 -12.9032 2.00000 51 -12.8861 2.00000 52 -12.8075 2.00000 53 -12.5934 2.00000 54 -12.5502 2.00000 55 -12.1277 2.00000 56 -11.9146 2.00000 57 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-2.0925 2.00000 159 -1.8734 2.00000 160 -1.8475 1.99998 161 -1.5498 0.00004 162 -0.4024 0.00000 163 -0.0353 0.00000 164 0.3697 0.00000 165 1.0528 0.00000 166 1.2097 0.00000 167 1.4420 0.00000 168 1.8464 0.00000 169 1.9030 0.00000 170 1.9580 0.00000 171 1.9835 0.00000 172 2.1542 0.00000 173 2.4264 0.00000 174 2.5523 0.00000 175 2.6420 0.00000 176 2.7374 0.00000 177 2.8047 0.00000 178 2.9194 0.00000 179 2.9537 0.00000 180 2.9788 0.00000 181 2.9957 0.00000 182 3.1159 0.00000 183 3.1252 0.00000 184 3.2327 0.00000 185 3.2992 0.00000 186 3.4715 0.00000 187 3.5573 0.00000 188 3.6935 0.00000 189 3.7408 0.00000 190 3.7436 0.00000 191 3.7975 0.00000 192 3.9294 0.00000 193 4.0769 0.00000 194 4.1358 0.00000 195 4.1763 0.00000 196 4.1831 0.00000 197 4.2993 0.00000 198 4.4556 0.00000 199 4.4685 0.00000 200 4.6173 0.00000 201 4.7370 0.00000 202 4.8176 0.00000 203 4.9587 0.00000 204 4.9781 0.00000 205 5.1776 0.00000 206 5.2199 0.00000 207 5.2601 0.00000 208 5.3013 0.00000 209 5.3129 0.00000 210 5.3321 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78721.37657 79000.23530-85576.50909 -374.96067 375.56832 309.50720 Hartree 83456.64227 83757.63940-77812.49265 -181.51656 188.88997 187.30341 E(xc) -1470.69838 -1470.53214 -1474.00712 -0.89412 0.94541 0.81481 Local ************************159023.38144 517.56709 -528.32071 -473.19278 n-local -843.15420 -836.28800 -857.06331 -3.09690 0.76323 0.73189 augment 206.27552 209.77350 220.07028 2.50928 -2.42954 -1.42274 Kinetic 6056.00318 6094.05610 6267.52424 40.81522 -36.38271 -24.44769 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72506 -6.42556 -5.80672 0.07639 -0.19594 -0.01394 ------------------------------------------------------------------------------------- Total 3.50615 2.00738 -2.16428 0.49973 -1.16198 -0.71983 in kB 3.02652 1.73278 -1.86821 0.43137 -1.00302 -0.62136 external pressure = 0.96 kB Pullay stress 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-.287E+02 0.489E+02 -.244E+03 0.316E+02 -.542E+02 0.250E+03 -.285E+01 0.534E+01 -.591E+01 0.194E-03 -.137E-04 0.110E-03 -.335E+02 0.222E+02 -.535E+01 0.399E+02 -.249E+02 0.138E+01 -.638E+01 0.271E+01 0.391E+01 0.191E-04 0.642E-04 -.151E-02 ----------------------------------------------------------------------------------------------- -.503E+01 0.466E+02 0.137E+03 -.675E-12 0.266E-12 -.329E-11 0.500E+01 -.467E+02 -.136E+03 0.839E-02 0.650E-02 -.159E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22362 -0.13192 15.12300 -0.018173 0.007643 -0.011033 3.38162 4.81838 15.12300 -0.018173 0.007643 -0.011033 6.95446 9.13227 21.22814 0.001367 -0.009410 -0.024721 3.34922 4.18197 21.22814 0.001367 -0.009410 -0.024721 3.23618 8.16744 19.01282 0.018529 -0.004055 0.078734 3.81773 1.52757 12.63373 0.180719 -0.006330 -0.216323 6.84142 3.21715 19.01282 0.018529 -0.004055 0.078734 0.21250 6.47786 12.63373 0.180719 -0.006330 -0.216323 0.87491 2.43017 18.78228 0.016036 0.008072 -0.022896 6.33499 7.42458 12.31285 -0.041224 0.043872 0.031968 4.48014 7.38047 18.78228 0.016036 0.008072 -0.022896 2.72976 2.47429 12.31285 -0.041224 0.043872 0.031968 3.33110 8.74342 20.47283 0.041347 -0.002248 -0.031532 3.89779 0.37640 11.76803 -0.020974 0.008618 0.064793 6.93633 3.79313 20.47283 0.041347 -0.002248 -0.031532 0.29255 5.32670 11.76803 -0.020974 0.008618 0.064793 3.08849 9.29326 18.12224 0.022864 0.106794 -0.102264 3.56660 1.00597 14.09746 -0.002315 -0.031775 0.084978 6.69372 4.34297 18.12224 0.022864 0.106794 -0.102264 -0.03864 5.95626 14.09746 -0.002315 -0.031775 0.084978 2.08062 7.24640 18.99940 -0.104755 -0.047898 -0.042377 5.12776 2.28637 12.71212 -0.057762 -0.036207 0.036758 5.68586 2.29610 18.99940 -0.104755 -0.047898 -0.042377 1.52253 7.23667 12.71212 -0.057762 -0.036207 0.036758 1.16516 0.63271 16.50850 0.009754 -0.019960 0.022379 5.40209 8.78296 14.23102 0.068395 -0.030762 -0.004864 4.77039 5.58301 16.50850 0.009754 -0.019960 0.022379 1.79686 3.83267 14.23102 0.068395 -0.030762 -0.004864 1.88359 5.22427 16.65066 -0.016512 -0.091161 0.014323 4.85733 4.64167 13.81855 -0.082214 -0.027270 0.023345 5.48883 0.27397 16.65066 -0.016512 -0.091161 0.014323 1.25209 9.59196 13.81855 -0.082214 -0.027270 0.023345 0.56024 7.73055 15.84875 0.039643 0.036814 -0.018511 6.70925 1.89802 14.65693 0.011236 0.030507 -0.054980 4.16547 2.78025 15.84875 0.039643 0.036814 -0.018511 3.10402 6.84832 14.65693 0.011236 0.030507 -0.054980 1.26929 0.59160 20.63479 0.044174 -0.072154 0.012016 1.27446 7.90672 21.97099 -0.081603 0.005541 0.088570 4.87452 5.54190 20.63479 0.044174 -0.072154 0.012016 4.87970 2.95643 21.97099 -0.081603 0.005541 0.088570 1.75634 5.46337 20.80756 0.004815 0.049522 0.017864 1.85986 2.90559 22.00787 -0.115144 -0.016904 -0.090309 5.36157 0.51308 20.80756 0.004815 0.049522 0.017864 5.46509 7.85589 22.00787 -0.115144 -0.016904 -0.090309 3.43604 5.14027 23.15046 0.043986 -0.040896 -0.027613 3.28726 3.31756 19.41717 0.053366 0.069346 0.114992 7.04127 0.18998 23.15046 0.043986 -0.040896 -0.027613 6.89250 8.26785 19.41717 0.053366 0.069346 0.114992 0.93704 1.35122 17.12330 -0.000620 0.016928 0.021312 5.73693 8.26384 13.38747 -0.006651 0.013046 0.009980 4.54228 6.30152 17.12330 -0.000620 0.016928 0.021312 2.13169 3.31355 13.38747 -0.006651 0.013046 0.009980 1.85252 0.10021 16.95220 0.006244 -0.018182 0.003998 4.71386 9.43855 13.94671 -0.016230 0.035423 -0.024099 5.45776 5.05050 16.95220 0.006244 -0.018182 0.003998 1.10863 4.48826 13.94671 -0.016230 0.035423 -0.024099 1.12803 4.65416 16.41462 0.046629 0.005225 -0.014952 5.70927 5.15679 13.87491 0.067956 0.024560 0.016601 4.73327 9.60446 16.41462 0.046629 0.005225 -0.014952 2.10403 0.20650 13.87491 0.067956 0.024560 0.016601 1.52787 6.13579 16.51046 -0.041443 0.011789 0.018174 4.97643 3.86313 13.20017 0.009054 -0.028187 -0.021710 5.13311 1.18550 16.51046 -0.041443 0.011789 0.018174 1.37119 8.81342 13.20017 0.009054 -0.028187 -0.021710 1.45270 7.89397 15.45832 -0.041229 -0.007762 0.015313 6.11625 2.00267 13.80571 -0.009447 0.012047 0.006098 5.05794 2.94368 15.45832 -0.041229 -0.007762 0.015313 2.51101 6.95296 13.80571 -0.009447 0.012047 0.006098 0.19669 7.03492 15.15515 -0.020514 0.014525 -0.000754 0.33763 2.37365 14.45657 -0.037453 0.001346 0.005478 3.80193 2.08463 15.15515 -0.020514 0.014525 -0.000754 3.94286 7.32394 14.45657 -0.037453 0.001346 0.005478 1.10086 1.17058 19.82729 -0.002121 0.029083 0.011223 1.21670 6.96097 21.68002 0.006498 -0.043720 0.003686 4.70610 6.12087 19.82729 -0.002121 0.029083 0.011223 4.82194 2.01067 21.68002 0.006498 -0.043720 0.003686 2.09914 0.07273 20.44038 -0.073622 0.019751 0.014033 2.11081 8.19850 21.50738 0.047609 0.014973 0.004708 5.70437 5.02302 20.44038 -0.073622 0.019751 0.014033 5.71605 3.24820 21.50738 0.047609 0.014973 0.004708 0.95260 4.91233 20.57377 -0.025255 0.018148 -0.010711 1.00526 3.25262 21.64336 0.048452 -0.082394 0.041426 4.55784 -0.03796 20.57377 -0.025255 0.018148 -0.010711 4.61050 8.20292 21.64336 0.048452 -0.082394 0.041426 1.91928 6.06485 20.00356 0.040697 0.056002 -0.052438 1.82338 1.98066 21.64555 0.041429 -0.039423 0.070751 5.52451 1.11456 20.00356 0.040697 0.056002 -0.052438 5.42861 6.93095 21.64555 0.041429 -0.039423 0.070751 2.64216 5.58505 23.49083 -0.005902 0.013723 -0.003779 2.46129 3.09029 18.93091 -0.085255 0.019980 -0.053725 6.24739 0.63475 23.49083 -0.005902 0.013723 -0.003779 6.06653 8.04058 18.93091 -0.085255 0.019980 -0.053725 0.13458 -0.41810 23.84588 -0.013142 -0.012263 0.015091 0.46637 7.92641 18.92783 0.048764 -0.004314 -0.019001 3.73981 4.53220 23.84588 -0.013142 -0.012263 0.015091 4.07160 2.97612 18.92783 0.048764 -0.004314 -0.019001 ----------------------------------------------------------------------------------- total drift: -0.023633 -0.043580 -0.028532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7230401622 eV energy without entropy= -504.7230380956 energy(sigma->0) = -504.72303913 d Force = 0.4150446E-03[-0.844E-04, 0.915E-03] d Energy = 0.4165318E-03-0.149E-05 d Force =-0.3282234E+00[-0.310E+00,-0.346E+00] d Ewald =-0.3282114E+00-0.120E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1824933E-02 (-0.1206141E+00) number of electron 319.9999975 magnetization augmentation part 24.2975806 magnetization free energy = -0.499409294568E+03 energy without entropy= -0.499409293074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2135392E-02 (-0.2422301E-02) number of electron 319.9999975 magnetization augmentation part 24.2981408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 1.0343 free energy = -0.499411429959E+03 energy without entropy= -0.499411428722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1549548E-03 (-0.4342370E-04) number of electron 319.9999975 magnetization augmentation part 24.2982350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 1.0521 1.9123 free energy = -0.499411275005E+03 energy without entropy= -0.499411273929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2782959E-04 (-0.2976305E-04) number of electron 319.9999975 magnetization augmentation part 24.2982759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 2.2329 1.0020 1.0020 free energy = -0.499411247175E+03 energy without entropy= -0.499411246307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4619880E-05 (-0.5387355E-05) number of electron 319.9999975 magnetization augmentation part 24.2982759 magnetization free energy = -0.499411251795E+03 energy without entropy= -0.499411250992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6310 2 -41.6310 3 -44.6022 4 -44.6022 5-100.1240 6 -95.9786 7-100.1240 8 -95.9786 9 -79.9101 10 -75.6405 11 -79.9101 12 -75.6405 13 -80.2146 14 -75.2317 15 -80.2146 16 -75.2317 17 -79.4595 18 -76.1603 19 -79.4595 20 -76.1603 21 -79.7859 22 -75.8764 23 -79.7859 24 -75.8764 25 -78.5584 26 -77.0657 27 -78.5584 28 -77.0657 29 -78.4084 30 -76.6057 31 -78.4084 32 -76.6057 33 -77.5284 34 -77.2570 35 -77.5284 36 -77.2570 37 -80.7583 38 -80.7381 39 -80.7583 40 -80.7381 41 -80.6867 42 -80.5695 43 -80.6867 44 -80.5695 45 -81.6663 46 -79.9220 47 -81.6663 48 -79.9220 49 -42.5089 50 -39.3582 51 -42.5089 52 -39.3582 53 -42.3461 54 -40.4848 55 -42.3461 56 -40.4848 57 -42.3144 58 -39.8602 59 -42.3144 60 -39.8602 61 -41.8290 62 -39.7123 63 -41.8290 64 -39.7123 65 -41.3473 66 -39.6611 67 -41.3473 68 -39.6611 69 -39.9417 70 -40.9491 71 -39.9417 72 -40.9491 73 -43.7272 74 -44.2466 75 -43.7272 76 -44.2466 77 -44.1299 78 -44.0661 79 -44.1299 80 -44.0661 81 -43.9792 82 -44.1970 83 -43.9792 84 -44.1970 85 -43.5120 86 -43.9838 87 -43.5120 88 -43.9838 89 -45.5442 90 -43.3087 91 -45.5442 92 -43.3087 93 -45.4966 94 -43.2979 95 -45.4966 96 -43.2979 E-fermi : -1.6976 XC(G=0): -4.2441 alpha+bet : -3.1374 Fermi energy: -1.6976320976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5876 2.00000 2 -28.5697 2.00000 3 -26.3737 2.00000 4 -26.3651 2.00000 5 -25.7310 2.00000 6 -25.6305 2.00000 7 -25.5234 2.00000 8 -25.4470 2.00000 9 -25.4403 2.00000 10 -25.2112 2.00000 11 -25.0697 2.00000 12 -25.0301 2.00000 13 -24.6669 2.00000 14 -24.6523 2.00000 15 -24.4320 2.00000 16 -24.4003 2.00000 17 -24.3951 2.00000 18 -24.3746 2.00000 19 -24.3725 2.00000 20 -24.3714 2.00000 21 -24.1877 2.00000 22 -24.0734 2.00000 23 -23.3306 2.00000 24 -23.3085 2.00000 25 -23.1351 2.00000 26 -23.1332 2.00000 27 -22.1418 2.00000 28 -22.1411 2.00000 29 -21.7861 2.00000 30 -21.7791 2.00000 31 -21.5895 2.00000 32 -21.5102 2.00000 33 -21.2767 2.00000 34 -21.1669 2.00000 35 -20.3181 2.00000 36 -20.2539 2.00000 37 -20.2238 2.00000 38 -20.1975 2.00000 39 -20.0928 2.00000 40 -20.0202 2.00000 41 -14.9047 2.00000 42 -14.4965 2.00000 43 -14.2390 2.00000 44 -14.2186 2.00000 45 -13.9042 2.00000 46 -13.7837 2.00000 47 -13.4898 2.00000 48 -13.1520 2.00000 49 -12.9840 2.00000 50 -12.8862 2.00000 51 -12.8725 2.00000 52 -12.8046 2.00000 53 -12.5827 2.00000 54 -12.5404 2.00000 55 -12.1240 2.00000 56 -11.9122 2.00000 57 -11.7713 2.00000 58 -11.6597 2.00000 59 -11.6021 2.00000 60 -11.3502 2.00000 61 -11.3032 2.00000 62 -11.2356 2.00000 63 -11.0063 2.00000 64 -10.8322 2.00000 65 -10.7953 2.00000 66 -10.7626 2.00000 67 -10.6999 2.00000 68 -10.6618 2.00000 69 -10.6082 2.00000 70 -10.4635 2.00000 71 -10.4535 2.00000 72 -10.2040 2.00000 73 -10.1694 2.00000 74 -10.0568 2.00000 75 -10.0168 2.00000 76 -10.0165 2.00000 77 -9.9688 2.00000 78 -9.7644 2.00000 79 -9.7627 2.00000 80 -9.7435 2.00000 81 -9.6884 2.00000 82 -9.6218 2.00000 83 -9.5920 2.00000 84 -9.4468 2.00000 85 -9.1423 2.00000 86 -8.8824 2.00000 87 -8.7066 2.00000 88 -8.6900 2.00000 89 -8.5144 2.00000 90 -8.5071 2.00000 91 -8.4828 2.00000 92 -8.3706 2.00000 93 -8.3575 2.00000 94 -8.3507 2.00000 95 -8.2129 2.00000 96 -8.1369 2.00000 97 -8.0925 2.00000 98 -8.0412 2.00000 99 -8.0005 2.00000 100 -7.9971 2.00000 101 -7.9231 2.00000 102 -7.9109 2.00000 103 -7.9041 2.00000 104 -7.8566 2.00000 105 -7.8297 2.00000 106 -7.7717 2.00000 107 -7.7670 2.00000 108 -7.7618 2.00000 109 -7.7480 2.00000 110 -7.5437 2.00000 111 -7.5335 2.00000 112 -7.4758 2.00000 113 -7.4664 2.00000 114 -7.3066 2.00000 115 -7.1109 2.00000 116 -6.9302 2.00000 117 -6.7815 2.00000 118 -6.7361 2.00000 119 -6.7307 2.00000 120 -6.6959 2.00000 121 -6.6931 2.00000 122 -6.6726 2.00000 123 -6.4662 2.00000 124 -6.4477 2.00000 125 -6.3420 2.00000 126 -6.3145 2.00000 127 -6.2644 2.00000 128 -6.2329 2.00000 129 -6.2133 2.00000 130 -6.0633 2.00000 131 -6.0248 2.00000 132 -5.9920 2.00000 133 -5.4003 2.00000 134 -5.3277 2.00000 135 -5.3186 2.00000 136 -5.1924 2.00000 137 -5.0350 2.00000 138 -4.9735 2.00000 139 -4.8065 2.00000 140 -4.7172 2.00000 141 -4.4898 2.00000 142 -4.4565 2.00000 143 -4.3923 2.00000 144 -4.2547 2.00000 145 -4.2333 2.00000 146 -4.1293 2.00000 147 -3.8776 2.00000 148 -3.8543 2.00000 149 -3.7545 2.00000 150 -3.7502 2.00000 151 -3.6481 2.00000 152 -3.6356 2.00000 153 -3.5078 2.00000 154 -3.3967 2.00000 155 -2.4182 2.00000 156 -2.3628 2.00000 157 -2.1984 2.00000 158 -2.0999 2.00000 159 -1.8830 2.00000 160 -1.8570 1.99999 161 -1.5443 0.00001 162 -0.3977 0.00000 163 -0.0319 0.00000 164 0.3757 0.00000 165 1.0628 0.00000 166 1.2150 0.00000 167 1.4465 0.00000 168 1.8514 0.00000 169 1.9055 0.00000 170 1.9665 0.00000 171 1.9841 0.00000 172 2.1605 0.00000 173 2.4264 0.00000 174 2.5541 0.00000 175 2.6414 0.00000 176 2.7336 0.00000 177 2.8046 0.00000 178 2.9287 0.00000 179 2.9588 0.00000 180 2.9799 0.00000 181 2.9966 0.00000 182 3.1194 0.00000 183 3.1269 0.00000 184 3.2356 0.00000 185 3.3015 0.00000 186 3.4723 0.00000 187 3.5679 0.00000 188 3.6997 0.00000 189 3.7483 0.00000 190 3.7605 0.00000 191 3.7979 0.00000 192 3.9328 0.00000 193 4.0839 0.00000 194 4.1378 0.00000 195 4.1736 0.00000 196 4.1854 0.00000 197 4.3030 0.00000 198 4.4694 0.00000 199 4.4894 0.00000 200 4.6240 0.00000 201 4.7387 0.00000 202 4.8392 0.00000 203 4.9634 0.00000 204 4.9899 0.00000 205 5.1792 0.00000 206 5.2210 0.00000 207 5.2596 0.00000 208 5.3045 0.00000 209 5.3330 0.00000 210 5.3466 0.00000 211 5.4320 0.00000 212 5.4871 0.00000 213 5.5465 0.00000 214 5.6169 0.00000 215 5.6521 0.00000 216 5.6730 0.00000 217 5.7345 0.00000 218 5.7845 0.00000 219 5.8573 0.00000 220 5.8785 0.00000 221 5.9095 0.00000 222 5.9563 0.00000 223 5.9715 0.00000 224 5.9999 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5810 2.00000 2 -28.5720 2.00000 3 -26.3711 2.00000 4 -26.3668 2.00000 5 -25.7126 2.00000 6 -25.6654 2.00000 7 -25.4963 2.00000 8 -25.4582 2.00000 9 -25.4005 2.00000 10 -25.2826 2.00000 11 -25.0650 2.00000 12 -25.0467 2.00000 13 -24.7199 2.00000 14 -24.7033 2.00000 15 -24.4824 2.00000 16 -24.4670 2.00000 17 -24.3886 2.00000 18 -24.3777 2.00000 19 -24.2594 2.00000 20 -24.2236 2.00000 21 -24.1623 2.00000 22 -24.0786 2.00000 23 -23.3255 2.00000 24 -23.3142 2.00000 25 -23.1355 2.00000 26 -23.1345 2.00000 27 -22.1385 2.00000 28 -22.1378 2.00000 29 -21.8173 2.00000 30 -21.8169 2.00000 31 -21.5438 2.00000 32 -21.5036 2.00000 33 -21.2397 2.00000 34 -21.1882 2.00000 35 -20.2999 2.00000 36 -20.2630 2.00000 37 -20.2287 2.00000 38 -20.2202 2.00000 39 -20.0688 2.00000 40 -20.0327 2.00000 41 -14.8813 2.00000 42 -14.7011 2.00000 43 -14.2347 2.00000 44 -14.2241 2.00000 45 -13.9110 2.00000 46 -13.8334 2.00000 47 -13.3408 2.00000 48 -13.3085 2.00000 49 -13.1219 2.00000 50 -13.0368 2.00000 51 -12.7770 2.00000 52 -12.7374 2.00000 53 -12.5715 2.00000 54 -12.4961 2.00000 55 -12.0313 2.00000 56 -11.9681 2.00000 57 -11.6142 2.00000 58 -11.5285 2.00000 59 -11.5049 2.00000 60 -11.3197 2.00000 61 -11.2524 2.00000 62 -11.2314 2.00000 63 -10.9742 2.00000 64 -10.8665 2.00000 65 -10.7921 2.00000 66 -10.7417 2.00000 67 -10.7297 2.00000 68 -10.6486 2.00000 69 -10.6149 2.00000 70 -10.5125 2.00000 71 -10.2967 2.00000 72 -10.2072 2.00000 73 -10.1247 2.00000 74 -10.0620 2.00000 75 -10.0382 2.00000 76 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----------------------------------------------------------------------------------- total drift: -0.003424 -0.035430 -0.043228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7273850955 eV energy without entropy= -504.7273842926 energy(sigma->0) = -504.72738469 d Force = 0.4345422E-02[ 0.332E-02, 0.537E-02] d Energy = 0.4344933E-02 0.488E-06 d Force = 0.2144114E+01[ 0.216E+01, 0.213E+01] d Ewald = 0.2144110E+01 0.425E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004345 1 .order -0.004345 -0.005367 -0.003324 (g-gl).g = 0.236E-01 g.g = 0.315E-01 gl.gl = 0.389E-01 g(Force) = 0.315E-01 g(Stress)= 0.000E+00 ortho =-0.779E-03 gamma = 0.60860 trial = 0.17276 opt step = 0.45370 (harmonic = 0.45370) maximal distance =0.00979645 next E = -504.730088 (d E = -0.00705) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3443806E-02 (-0.3186470E+00) number of electron 319.9999977 magnetization augmentation part 24.2929908 magnetization free energy = -0.499407803369E+03 energy without entropy= -0.499407802874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5611807E-02 (-0.6396035E-02) number of electron 319.9999978 magnetization augmentation part 24.2941343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 1.0352 free energy = -0.499413415177E+03 energy without entropy= -0.499413414805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4299984E-03 (-0.1146567E-03) number of electron 319.9999978 magnetization augmentation part 24.2941037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 1.0513 1.9110 free energy = -0.499412985178E+03 energy without entropy= -0.499412984880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9302837E-04 (-0.8005354E-04) number of electron 319.9999977 magnetization augmentation part 24.2941080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 2.2313 0.9973 0.9973 free energy = -0.499412892150E+03 energy without entropy= -0.499412891935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6415299E-05 (-0.1431966E-04) number of electron 319.9999977 magnetization augmentation part 24.2940533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.3610 1.1017 1.1017 0.8441 free energy = -0.499412898565E+03 energy without entropy= -0.499412898374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1201217E-05 (-0.2047756E-05) number of electron 319.9999977 magnetization augmentation part 24.2940533 magnetization free energy = -0.499412899766E+03 energy without entropy= -0.499412899588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.068010 0.055118 0.13157 -0.41684 23.84910 -0.004338 -0.037879 0.045030 0.46771 7.92834 18.92845 0.018699 0.024510 0.022026 3.73681 4.53346 23.84910 -0.004338 -0.037879 0.045030 4.07295 2.97804 18.92845 0.018699 0.024510 0.022026 ----------------------------------------------------------------------------------- total drift: -0.022105 -0.035680 -0.001559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7299307382 eV energy without entropy= -504.7299305601 energy(sigma->0) = -504.72993065 d Force = 0.2620614E-02[-0.164E-03, 0.540E-02] d Energy = 0.2545643E-02 0.750E-04 d Force = 0.3560514E+01[ 0.361E+01, 0.351E+01] d Ewald = 0.3560505E+01 0.858E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1439259E-02 (-0.5051420E-01) number of electron 319.9999978 magnetization augmentation part 24.2947410 magnetization free energy = -0.499414337824E+03 energy without entropy= -0.499414337693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8521311E-03 (-0.1010914E-02) number of electron 319.9999978 magnetization augmentation part 24.2951691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 free energy = -0.499415189955E+03 energy without entropy= -0.499415189857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6064066E-04 (-0.2278575E-04) number of electron 319.9999978 magnetization augmentation part 24.2947747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 1.1023 1.6823 free energy = -0.499415129314E+03 energy without entropy= -0.499415129224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2034446E-04 (-0.1289160E-04) number of electron 319.9999978 magnetization augmentation part 24.2947897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.2240 0.9472 0.9472 free energy = -0.499415108970E+03 energy without entropy= -0.499415108889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7927192E-06 (-0.2679313E-05) number of electron 319.9999978 magnetization augmentation part 24.2947897 magnetization free energy = -0.499415109763E+03 energy without entropy= -0.499415109688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6266 2 -41.6266 3 -44.5835 4 -44.5835 5-100.1204 6 -95.9914 7-100.1204 8 -95.9914 9 -79.9028 10 -75.6484 11 -79.9028 12 -75.6484 13 -80.2199 14 -75.2606 15 -80.2199 16 -75.2606 17 -79.4477 18 -76.1392 19 -79.4477 20 -76.1392 21 -79.7792 22 -75.9090 23 -79.7792 24 -75.9090 25 -78.5496 26 -77.0639 27 -78.5496 28 -77.0639 29 -78.3892 30 -76.6060 31 -78.3892 32 -76.6060 33 -77.5110 34 -77.2571 35 -77.5110 36 -77.2571 37 -80.7441 38 -80.7253 39 -80.7441 40 -80.7253 41 -80.6739 42 -80.5455 43 -80.6739 44 -80.5455 45 -81.6579 46 -79.9023 47 -81.6579 48 -79.9023 49 -42.4970 50 -39.3673 51 -42.4970 52 -39.3673 53 -42.3367 54 -40.4736 55 -42.3367 56 -40.4736 57 -42.3027 58 -39.8340 59 -42.3027 60 -39.8340 61 -41.7908 62 -39.7190 63 -41.7908 64 -39.7190 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----------------------------------------------------------------------------------------------- -.635E+01 0.469E+02 0.139E+03 -.533E-12 0.568E-13 0.848E-13 0.634E+01 -.470E+02 -.139E+03 -.162E-01 -.760E-02 -.148E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22680 -0.13101 15.12362 -0.018194 -0.004528 -0.002011 3.37843 4.81928 15.12362 -0.018194 -0.004528 -0.002011 6.95310 9.13241 21.23215 0.011974 -0.003254 -0.033894 3.34786 4.18212 21.23215 0.011974 -0.003254 -0.033894 3.23921 8.16905 19.01713 -0.026393 0.008528 -0.052616 3.82032 1.52512 12.63116 -0.037436 -0.008864 0.018044 6.84445 3.21876 19.01713 -0.026393 0.008528 -0.052616 0.21509 6.47542 12.63116 -0.037436 -0.008864 0.018044 0.87829 2.43074 18.78288 -0.044762 0.040230 0.000491 6.33448 7.42060 12.31234 0.020088 0.013654 -0.004826 4.48353 7.38103 18.78288 -0.044762 0.040230 0.000491 2.72925 2.47030 12.31234 0.020088 0.013654 -0.004826 3.33354 8.74053 20.47757 0.037486 -0.003370 -0.027741 3.89747 0.37089 11.77244 0.001127 -0.054805 -0.020786 6.93878 3.79024 20.47757 0.037486 -0.003370 -0.027741 0.29224 5.32119 11.77244 0.001127 -0.054805 -0.020786 3.09255 9.29919 18.12779 0.026479 -0.002908 -0.008697 3.56620 1.00411 14.10095 0.013450 -0.006718 -0.024997 6.69779 4.34890 18.12779 0.026479 -0.002908 -0.008697 -0.03903 5.95440 14.10095 0.013450 -0.006718 -0.024997 2.08072 7.24815 19.00048 -0.020572 0.011894 -0.048872 5.12596 2.28253 12.71332 0.043461 0.015719 -0.011229 5.68595 2.29785 19.00048 -0.020572 0.011894 -0.048872 1.52073 7.23282 12.71332 0.043461 0.015719 -0.011229 1.16065 0.62616 16.51453 -0.001890 -0.004249 0.028547 5.40399 8.77866 14.22860 0.008077 0.036525 -0.001942 4.76589 5.57645 16.51453 -0.001890 -0.004249 0.028547 1.79876 3.82837 14.22860 0.008077 0.036525 -0.001942 1.87867 5.22744 16.64604 -0.003021 0.005881 0.014076 4.85577 4.63656 13.82196 0.038116 0.017042 0.005576 5.48391 0.27715 16.64604 -0.003021 0.005881 0.014076 1.25054 9.58686 13.82196 0.038116 0.017042 0.005576 0.56208 7.72841 15.84831 -0.032523 0.018801 -0.002970 6.71125 1.89716 14.65242 -0.005816 0.007491 -0.026375 4.16732 2.77812 15.84831 -0.032523 0.018801 -0.002970 3.10602 6.84746 14.65242 -0.005816 0.007491 -0.026375 1.27345 0.59046 20.63860 -0.057900 -0.007520 -0.012325 1.27076 7.90406 21.97951 0.014643 -0.015846 0.002398 4.87868 5.54076 20.63860 -0.057900 -0.007520 -0.012325 4.87600 2.95376 21.97951 0.014643 -0.015846 0.002398 1.75947 5.46876 20.80752 -0.031116 0.053193 -0.020537 1.85114 2.91407 21.99505 -0.017956 -0.072974 -0.010788 5.36471 0.51846 20.80752 -0.031116 0.053193 -0.020537 5.45637 7.86437 21.99505 -0.017956 -0.072974 -0.010788 3.43694 5.13893 23.15059 0.010073 -0.015278 -0.002064 3.28986 3.32307 19.42086 -0.014103 -0.006452 -0.042821 7.04218 0.18863 23.15059 0.010073 -0.015278 -0.002064 6.89510 8.27336 19.42086 -0.014103 -0.006452 -0.042821 0.93670 1.35006 17.12516 0.004987 0.001004 0.009748 5.73815 8.26114 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0.19654 7.03416 15.15145 -0.012869 0.010066 0.012055 0.34031 2.37025 14.45341 -0.007688 0.024695 -0.008210 3.80178 2.08386 15.15145 -0.012869 0.010066 0.012055 3.94554 7.32055 14.45341 -0.007688 0.024695 -0.008210 1.10578 1.17214 19.83151 0.002981 0.001914 0.046828 1.21631 6.95905 21.67978 0.006248 0.000949 0.024455 4.71101 6.12243 19.83151 0.002981 0.001914 0.046828 4.82155 2.00876 21.67978 0.006248 0.000949 0.024455 2.09854 0.07097 20.44190 0.008759 -0.020942 -0.000492 2.10825 8.19944 21.51485 -0.035368 -0.012768 0.061377 5.70378 5.02126 20.44190 0.008759 -0.020942 -0.000492 5.71349 3.24915 21.51485 -0.035368 -0.012768 0.061377 0.95352 4.92059 20.57343 0.014167 0.038092 0.002907 1.00117 3.24599 21.61025 -0.043921 -0.031514 0.007962 4.55876 -0.02970 20.57343 0.014167 0.038092 0.002907 4.60640 8.19628 21.61025 -0.043921 -0.031514 0.007962 1.92400 6.07119 20.00241 0.031965 0.036148 -0.028269 1.82641 1.98032 21.65846 0.040153 -0.040945 0.051362 5.52923 1.12090 20.00241 0.031965 0.036148 -0.028269 5.43165 6.93061 21.65846 0.040153 -0.040945 0.051362 2.64330 5.59008 23.48548 0.027027 -0.005743 -0.013194 2.46233 3.09387 18.93051 0.032770 0.060498 0.040202 6.24854 0.63979 23.48548 0.027027 -0.005743 -0.013194 6.06756 8.04416 18.93051 0.032770 0.060498 0.040202 0.13082 -0.41696 23.85035 -0.019617 -0.006814 0.008467 0.46824 7.92906 18.92884 0.004359 0.030553 0.030130 3.73605 4.53333 23.85035 -0.019617 -0.006814 0.008467 4.07347 2.97877 18.92884 0.004359 0.030553 0.030130 ----------------------------------------------------------------------------------- total drift: -0.025477 -0.063547 -0.010947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7327140119 eV energy without entropy= -504.7327139373 energy(sigma->0) = -504.73271397 d Force = 0.2792868E-02[ 0.216E-02, 0.343E-02] d Energy = 0.2783274E-02 0.959E-05 d Force =-0.1025431E+01[-0.102E+01,-0.103E+01] d Ewald =-0.1025440E+01 0.906E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002783 1 .order -0.002793 -0.003427 -0.002159 (g-gl).g = 0.146E-01 g.g = 0.152E-01 gl.gl = 0.315E-01 g(Force) = 0.152E-01 g(Stress)= 0.000E+00 ortho =-0.582E-03 gamma = 0.46414 trial = 0.22894 opt step = 0.61860 (harmonic = 0.61860) maximal distance =0.00842169 next E = -504.734561 (d E = -0.00463) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1359500E-02 (-0.1460841E+00) number of electron 319.9999980 magnetization augmentation part 24.2958067 magnetization free energy = -0.499413749470E+03 energy without entropy= -0.499413749420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2460230E-02 (-0.2913202E-02) number of electron 319.9999980 magnetization augmentation part 24.2966775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 0.9342 free energy = -0.499416209700E+03 energy without entropy= -0.499416209668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1746847E-03 (-0.6531122E-04) number of electron 319.9999980 magnetization augmentation part 24.2959226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 1.0962 1.6933 free energy = -0.499416035016E+03 energy without entropy= -0.499416034987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6179533E-04 (-0.3817066E-04) number of electron 319.9999980 magnetization augmentation part 24.2958986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.2201 0.9433 0.9433 free energy = -0.499415973220E+03 energy without entropy= -0.499415973195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4522735E-07 (-0.7825950E-05) number of electron 319.9999980 magnetization augmentation part 24.2958986 magnetization free energy = -0.499415973175E+03 energy without entropy= -0.499415973153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6218 2 -41.6218 3 -44.5785 4 -44.5785 5-100.1138 6 -95.9967 7-100.1138 8 -95.9967 9 -79.8867 10 -75.6605 11 -79.8867 12 -75.6605 13 -80.2165 14 -75.2760 15 -80.2165 16 -75.2760 17 -79.4412 18 -76.1176 19 -79.4412 20 -76.1176 21 -79.7759 22 -75.9181 23 -79.7759 24 -75.9181 25 -78.5401 26 -77.0612 27 -78.5401 28 -77.0612 29 -78.3799 30 -76.6018 31 -78.3799 32 -76.6018 33 -77.4950 34 -77.2556 35 -77.4950 36 -77.2556 37 -80.7349 38 -80.7236 39 -80.7349 40 -80.7236 41 -80.6658 42 -80.5363 43 -80.6658 44 -80.5363 45 -81.6565 46 -79.8944 47 -81.6565 48 -79.8944 49 -42.4887 50 -39.3682 51 -42.4887 52 -39.3682 53 -42.3287 54 -40.4706 55 -42.3287 56 -40.4706 57 -42.2860 58 -39.8312 59 -42.2860 60 -39.8312 61 -41.7940 62 -39.7071 63 -41.7940 64 -39.7071 65 -41.3205 66 -39.6923 67 -41.3205 68 -39.6923 69 -39.8909 70 -40.9634 71 -39.8909 72 -40.9634 73 -43.7152 74 -44.2126 75 -43.7152 76 -44.2126 77 -44.1298 78 -44.0470 79 -44.1298 80 -44.0470 81 -43.9816 82 -44.1595 83 -43.9816 84 -44.1595 85 -43.4615 86 -44.0083 87 -43.4615 88 -44.0083 89 -45.5462 90 -43.2750 91 -45.5462 92 -43.2750 93 -45.4621 94 -43.2508 95 -45.4621 96 -43.2508 E-fermi : -1.7078 XC(G=0): -4.2372 alpha+bet : -3.1374 Fermi energy: 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289196 Edisp (eV): -5.31857 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78718.14352 79008.03250-85584.03763 -382.07368 376.44738 325.01097 Hartree 83459.65159 83765.39580-77820.75633 -187.90048 187.90097 194.57156 E(xc) -1470.62754 -1470.42747 -1473.93782 -0.91267 0.92409 0.85472 Local ************************159039.02095 531.32526 -528.80243 -494.27316 n-local -842.88493 -836.00195 -857.10775 -2.92327 0.99810 0.83324 augment 206.30775 209.67357 220.02089 2.48296 -2.32636 -1.51496 Kinetic 6056.32679 6092.57299 6267.43326 40.30423 -35.42333 -26.00599 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71570 -6.40921 -5.80151 0.07461 -0.21004 -0.00332 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----------------------------------------------------------------------------------- total drift: -0.023425 -0.012190 -0.053980 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7345430251 eV energy without entropy= -504.7345430027 energy(sigma->0) = -504.73454301 d Force = 0.1839635E-02[ 0.522E-05, 0.367E-02] d Energy = 0.1829013E-02 0.106E-04 d Force =-0.1714785E+01[-0.170E+01,-0.173E+01] d Ewald =-0.1714829E+01 0.440E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1706768E-02 (-0.6317878E-01) number of electron 319.9999981 magnetization augmentation part 24.2967388 magnetization free energy = -0.499417679989E+03 energy without entropy= -0.499417679960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1142931E-02 (-0.1279532E-02) number of electron 319.9999981 magnetization augmentation part 24.2971970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0104 1.0104 free energy = -0.499418822920E+03 energy without entropy= -0.499418822898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7839011E-04 (-0.2483472E-04) number of electron 319.9999981 magnetization augmentation part 24.2968743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 0.9876 2.0030 free energy = -0.499418744530E+03 energy without entropy= -0.499418744508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3572794E-05 (-0.2194230E-04) number of electron 319.9999981 magnetization augmentation part 24.2968822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.1928 0.9012 0.9012 free energy = -0.499418740957E+03 energy without entropy= -0.499418740936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8497591E-06 (-0.3622827E-05) number of electron 319.9999981 magnetization augmentation part 24.2968822 magnetization free energy = -0.499418740107E+03 energy without entropy= -0.499418740087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6229 2 -41.6229 3 -44.5777 4 -44.5777 5-100.1101 6 -95.9985 7-100.1101 8 -95.9985 9 -79.8846 10 -75.6648 11 -79.8846 12 -75.6648 13 -80.2092 14 -75.2710 15 -80.2092 16 -75.2710 17 -79.4410 18 -76.1263 19 -79.4410 20 -76.1263 21 -79.7755 22 -75.9129 23 -79.7755 24 -75.9129 25 -78.5392 26 -77.0650 27 -78.5392 28 -77.0650 29 -78.3798 30 -76.6039 31 -78.3798 32 -76.6039 33 -77.4952 34 -77.2551 35 -77.4952 36 -77.2551 37 -80.7346 38 -80.7247 39 -80.7346 40 -80.7247 41 -80.6636 42 -80.5262 43 -80.6636 44 -80.5262 45 -81.6557 46 -79.8966 47 -81.6557 48 -79.8966 49 -42.4875 50 -39.3717 51 -42.4875 52 -39.3717 53 -42.3270 54 -40.4771 55 -42.3270 56 -40.4771 57 -42.2900 58 -39.8372 59 -42.2900 60 -39.8372 61 -41.7939 62 -39.7103 63 -41.7939 64 -39.7103 65 -41.3181 66 -39.6968 67 -41.3181 68 -39.6968 69 -39.8911 70 -40.9617 71 -39.8911 72 -40.9617 73 -43.7197 74 -44.2114 75 -43.7197 76 -44.2114 77 -44.1264 78 -44.0585 79 -44.1264 80 -44.0585 81 -43.9828 82 -44.1348 83 -43.9828 84 -44.1348 85 -43.4563 86 -44.0069 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6267.64918 40.19507 -35.04017 -26.25185 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71555 -6.41031 -5.80293 0.07395 -0.20995 -0.00121 ------------------------------------------------------------------------------------- Total 3.28632 1.79985 -2.29728 0.31888 -0.62053 -0.48942 in kB 2.83676 1.55363 -1.98301 0.27526 -0.53564 -0.42247 external pressure = 0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-.270E+01 0.794E-04 -.171E-04 0.542E-03 0.372E+02 0.117E+02 -.574E+01 -.439E+02 -.135E+02 0.182E+01 0.663E+01 0.175E+01 0.388E+01 0.304E-03 0.208E-03 -.249E-03 -.279E+02 0.486E+02 -.245E+03 0.307E+02 -.538E+02 0.250E+03 -.278E+01 0.530E+01 -.595E+01 0.329E-03 0.726E-04 -.289E-05 -.332E+02 0.223E+02 -.537E+01 0.395E+02 -.250E+02 0.147E+01 -.632E+01 0.271E+01 0.390E+01 -.128E-03 0.998E-04 -.129E-03 -.279E+02 0.486E+02 -.245E+03 0.307E+02 -.538E+02 0.250E+03 -.278E+01 0.530E+01 -.595E+01 0.329E-03 0.726E-04 -.289E-05 -.332E+02 0.223E+02 -.537E+01 0.395E+02 -.250E+02 0.147E+01 -.632E+01 0.271E+01 0.390E+01 -.128E-03 0.998E-04 -.129E-03 ----------------------------------------------------------------------------------------------- -.663E+01 0.472E+02 0.139E+03 0.632E-12 -.274E-12 0.403E-11 0.658E+01 -.472E+02 -.139E+03 0.352E-02 -.193E-01 -.533E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22920 -0.13068 15.12385 -0.000897 -0.005272 0.000996 3.37604 4.81962 15.12385 -0.000897 -0.005272 0.000996 6.95282 9.13236 21.23307 -0.001924 -0.001015 -0.033488 3.34759 4.18206 21.23307 -0.001924 -0.001015 -0.033488 3.23978 8.17028 19.01756 -0.007150 -0.008334 -0.042458 3.82039 1.52359 12.62999 -0.007303 -0.066474 0.090872 6.84501 3.21999 19.01756 -0.007150 -0.008334 -0.042458 0.21516 6.47388 12.62999 -0.007303 -0.066474 0.090872 0.87852 2.43247 18.78323 -0.039941 0.022439 -0.005416 6.33486 7.41900 12.31198 0.015211 0.009121 -0.025877 4.48376 7.38277 18.78323 -0.039941 0.022439 -0.005416 2.72963 2.46870 12.31198 0.015211 0.009121 -0.025877 3.33633 8.73880 20.47912 -0.005181 0.003922 -0.025080 3.89738 0.36611 11.77404 0.001227 0.012933 -0.010665 6.94157 3.78850 20.47912 -0.005181 0.003922 -0.025080 0.29214 5.31640 11.77404 0.001227 0.012933 -0.010665 3.09581 9.30235 18.13040 0.001649 0.004732 -0.008041 3.56640 1.00282 14.10214 0.014322 0.011319 -0.068605 6.70105 4.35205 18.13040 0.001649 0.004732 -0.008041 -0.03884 5.95311 14.10214 0.014322 0.011319 -0.068605 2.07996 7.24946 18.99924 0.007127 0.044404 -0.053214 5.12658 2.28111 12.71365 0.000495 0.008604 -0.047275 5.68519 2.29917 18.99924 0.007127 0.044404 -0.053214 1.52135 7.23140 12.71365 0.000495 0.008604 -0.047275 1.15824 0.62256 16.51876 -0.007040 -0.011952 0.004479 5.40524 8.77774 14.22730 0.013795 0.020451 -0.006924 4.76348 5.57286 16.51876 -0.007040 -0.011952 0.004479 1.80000 3.82744 14.22730 0.013795 0.020451 -0.006924 1.87595 5.22972 16.64405 0.007273 -0.064252 0.011443 4.85636 4.63472 13.82407 0.010120 -0.021047 -0.017443 5.48119 0.27943 16.64405 0.007273 -0.064252 0.011443 1.25112 9.58501 13.82407 0.010120 -0.021047 -0.017443 0.56171 7.72779 15.84808 0.009782 0.025930 -0.026512 6.71217 1.89707 14.64896 0.010379 -0.011822 0.038174 4.16695 2.77750 15.84808 0.009782 0.025930 -0.026512 3.10693 6.84736 14.64896 0.010379 -0.011822 0.038174 1.27345 0.58979 20.64012 -0.015329 -0.069281 0.011980 1.26927 7.90196 21.98420 -0.005156 -0.007704 0.008578 4.87868 5.54009 20.64012 -0.015329 -0.069281 0.011980 4.87451 2.95166 21.98420 -0.005156 -0.007704 0.008578 1.75990 5.47349 20.80681 0.012371 0.069417 -0.020335 1.84578 2.91558 21.98753 0.032013 0.017721 0.061748 5.36513 0.52319 20.80681 0.012371 0.069417 -0.020335 5.45101 7.86588 21.98753 0.032013 0.017721 0.061748 3.43751 5.13795 23.15044 0.032780 -0.039264 0.010002 3.29048 3.32575 19.42124 0.044163 0.014881 -0.002005 7.04274 0.18766 23.15044 0.032780 -0.039264 0.010002 6.89571 8.27604 19.42124 0.044163 0.014881 -0.002005 0.93669 1.34944 17.12647 0.008777 0.002094 0.018349 5.73918 8.25947 13.38463 0.009879 0.000115 0.010152 4.54193 6.29974 17.12647 0.008777 0.002094 0.018349 2.13394 3.30917 13.38463 0.009879 0.000115 0.010152 1.84873 0.09326 16.96155 0.002861 -0.012228 0.004431 4.71661 9.43284 13.93969 0.000892 0.015031 0.005914 5.45397 5.04356 16.96155 0.002861 -0.012228 0.004431 1.11138 4.48255 13.93969 0.000892 0.015031 0.005914 1.12063 4.66085 16.40667 0.026173 -0.016851 -0.017071 5.70945 5.15280 13.88183 0.016421 -0.006659 0.012195 4.72586 9.61115 16.40667 0.026173 -0.016851 -0.017071 2.10421 0.20250 13.88183 0.016421 -0.006659 0.012195 1.51943 6.14150 16.50062 -0.031802 0.006292 0.026513 4.97829 3.85845 13.20145 -0.011620 0.026398 0.026536 5.12467 1.19121 16.50062 -0.031802 0.006292 0.026513 1.37306 8.80875 13.20145 -0.011620 0.026398 0.026536 1.44959 7.89921 15.45213 -0.029309 -0.001796 0.016004 6.11849 2.00265 13.80233 -0.013431 0.007638 -0.023902 5.05483 2.94891 15.45213 -0.029309 -0.001796 0.016004 2.51326 6.95295 13.80233 -0.013431 0.007638 -0.023902 0.19600 7.03413 15.14992 -0.008381 0.007913 0.018320 0.34137 2.36928 14.45147 0.009296 0.035673 -0.017705 3.80123 2.08383 15.14992 -0.008381 0.007913 0.018320 3.94660 7.31958 14.45147 0.009296 0.035673 -0.017705 1.10853 1.17295 19.83556 -0.010836 0.025693 0.007724 1.21633 6.95809 21.68056 0.007240 -0.012269 0.020127 4.71377 6.12325 19.83556 -0.010836 0.025693 0.007724 4.82157 2.00779 21.68056 0.007240 -0.012269 0.020127 2.09862 0.06921 20.44267 -0.017488 -0.002896 0.009727 2.10560 8.19947 21.52105 -0.007441 -0.007260 0.051149 5.70386 5.01950 20.44267 -0.017488 -0.002896 0.009727 5.71083 3.24917 21.52105 -0.007441 -0.007260 0.051149 0.95458 4.92639 20.57339 -0.007115 0.022641 -0.011427 0.99752 3.24127 21.59301 -0.054168 -0.038019 -0.006287 4.55981 -0.02390 20.57339 -0.007115 0.022641 -0.011427 4.60275 8.19156 21.59301 -0.054168 -0.038019 -0.006287 1.92771 6.07592 20.00071 0.012379 0.016900 -0.009080 1.82953 1.97891 21.66735 0.020327 -0.108799 0.009000 5.53294 1.12563 20.00071 0.012379 0.016900 -0.009080 5.43477 6.92920 21.66735 0.020327 -0.108799 0.009000 2.64510 5.59242 23.48207 0.001900 0.009492 -0.003295 2.46421 3.09801 18.93185 -0.024117 0.037577 -0.000936 6.25034 0.64212 23.48207 0.001900 0.009492 -0.003295 6.06944 8.04830 18.93185 -0.024117 0.037577 -0.000936 0.12820 -0.41680 23.85326 -0.026711 0.007581 -0.013490 0.46947 7.93154 18.93042 0.003488 0.026282 0.022120 3.73344 4.53349 23.85326 -0.026711 0.007581 -0.013490 4.07471 2.98124 18.93042 0.003488 0.026282 0.022120 ----------------------------------------------------------------------------------- total drift: -0.043992 -0.005738 -0.014363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7378429481 eV energy without entropy= -504.7378429277 energy(sigma->0) = -504.73784294 d Force = 0.3267646E-02[ 0.261E-02, 0.392E-02] d Energy = 0.3299923E-02-0.323E-04 d Force = 0.2105384E+00[ 0.219E+00, 0.202E+00] d Ewald = 0.2105410E+00-0.257E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003300 1 .order -0.003268 -0.003923 -0.002612 (g-gl).g = 0.163E-01 g.g = 0.167E-01 gl.gl = 0.152E-01 g(Force) = 0.167E-01 g(Stress)= 0.000E+00 ortho = 0.134E-04 gamma = 1.07189 trial = 0.23482 opt step = 0.70292 (harmonic = 0.70292) maximal distance =0.01072974 next E = -504.740414 (d E = -0.00587) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2400951E-02 (-0.2508536E+00) number of electron 319.9999984 magnetization augmentation part 24.2986181 magnetization free energy = -0.499416340006E+03 energy without entropy= -0.499416339971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4472784E-02 (-0.5035515E-02) number of electron 319.9999984 magnetization augmentation part 24.2997549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0063 1.0063 free energy = -0.499420812790E+03 energy without entropy= -0.499420812769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3301490E-03 (-0.9850112E-04) number of electron 319.9999984 magnetization augmentation part 24.2989285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 0.9897 2.0041 free energy = -0.499420482641E+03 energy without entropy= -0.499420482619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3914674E-04 (-0.8817969E-04) number of electron 319.9999984 magnetization augmentation part 24.2988436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.2027 0.9014 0.9014 free energy = -0.499420443495E+03 energy without entropy= -0.499420443472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7253722E-05 (-0.1476535E-04) number of electron 319.9999984 magnetization augmentation part 24.2989574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 2.4288 0.8845 1.0204 1.0204 free energy = -0.499420436241E+03 energy without entropy= -0.499420436219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6440459E-06 (-0.3117170E-05) number of electron 319.9999984 magnetization augmentation part 24.2989574 magnetization free energy = -0.499420436885E+03 energy without entropy= -0.499420436864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6294 2 -41.6294 3 -44.5797 4 -44.5797 5-100.1088 6 -96.0021 7-100.1088 8 -96.0021 9 -79.8847 10 -75.6731 11 -79.8847 12 -75.6731 13 -80.1991 14 -75.2623 15 -80.1991 16 -75.2623 17 -79.4459 18 -76.1438 19 -79.4459 20 -76.1438 21 -79.7801 22 -75.9035 23 -79.7801 24 -75.9035 25 -78.5422 26 -77.0746 27 -78.5422 28 -77.0746 29 -78.3845 30 -76.6097 31 -78.3845 32 -76.6097 33 -77.4989 34 -77.2570 35 -77.4989 36 -77.2570 37 -80.7380 38 -80.7307 39 -80.7380 40 -80.7307 41 -80.6625 42 -80.5084 43 -80.6625 44 -80.5084 45 -81.6564 46 -79.9055 47 -81.6564 48 -79.9055 49 -42.4905 50 -39.3799 51 -42.4905 52 -39.3799 53 -42.3292 54 -40.4930 55 -42.3292 56 -40.4930 57 -42.3036 58 -39.8511 59 -42.3036 60 -39.8511 61 -41.7984 62 -39.7186 63 -41.7984 64 -39.7186 65 -41.3186 66 -39.7073 67 -41.3186 68 -39.7073 69 -39.8951 70 -40.9612 71 -39.8951 72 -40.9612 73 -43.7329 74 -44.2117 75 -43.7329 76 -44.2117 77 -44.1241 78 -44.0855 79 -44.1241 80 -44.0855 81 -43.9890 82 -44.0863 83 -43.9890 84 -44.0863 85 -43.4497 86 -44.0049 87 -43.4497 88 -44.0049 89 -45.5112 90 -43.3062 91 -45.5112 92 -43.3062 93 -45.5033 94 -43.2833 95 -45.5033 96 -43.2833 E-fermi : -1.7030 XC(G=0): -4.2500 alpha+bet : -3.1374 Fermi energy: -1.7029720504 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5640 2.00000 2 -28.5461 2.00000 3 -26.3627 2.00000 4 -26.3542 2.00000 5 -25.7127 2.00000 6 -25.6161 2.00000 7 -25.5039 2.00000 8 -25.4233 2.00000 9 -25.4180 2.00000 10 -25.1841 2.00000 11 -25.0389 2.00000 12 -24.9989 2.00000 13 -24.6498 2.00000 14 -24.6378 2.00000 15 -24.4138 2.00000 16 -24.3937 2.00000 17 -24.3843 2.00000 18 -24.3717 2.00000 19 -24.3540 2.00000 20 -24.3535 2.00000 21 -24.1698 2.00000 22 -24.0542 2.00000 23 -23.3100 2.00000 24 -23.2873 2.00000 25 -23.1212 2.00000 26 -23.1187 2.00000 27 -22.1124 2.00000 28 -22.1099 2.00000 29 -21.7987 2.00000 30 -21.7935 2.00000 31 -21.6048 2.00000 32 -21.5261 2.00000 33 -21.2744 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206.34960 209.63303 220.05791 2.43931 -2.27494 -1.56857 Kinetic 6056.78602 6091.97735 6268.07532 39.97935 -34.27295 -26.73940 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71514 -6.41261 -5.80544 0.07260 -0.20971 0.00316 ------------------------------------------------------------------------------------- Total 3.32076 1.73018 -2.04916 0.20644 -0.90610 -0.43761 in kB 2.86649 1.49350 -1.76884 0.17820 -0.78214 -0.37774 external pressure = 0.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 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----------------------------------------------------------------------------------- -0.23122 -0.13051 15.12406 0.018506 -0.001827 -0.002704 3.37402 4.81979 15.12406 0.018506 -0.001827 -0.002704 6.95267 9.13230 21.23330 -0.016414 -0.000891 -0.025776 3.34744 4.18200 21.23330 -0.016414 -0.000891 -0.025776 3.24020 8.17107 19.01688 -0.018686 -0.000757 0.025643 3.81976 1.52191 12.63108 0.075640 -0.131200 -0.026972 6.84543 3.22077 19.01688 -0.018686 -0.000757 0.025643 0.21453 6.47221 12.63108 0.075640 -0.131200 -0.026972 0.87778 2.43447 18.78355 0.017455 -0.028682 -0.024157 6.33539 7.41792 12.31129 0.006817 0.002536 -0.016991 4.48302 7.38476 18.78355 0.017455 -0.028682 -0.024157 2.73016 2.46762 12.31129 0.006817 0.002536 -0.016991 3.33870 8.73744 20.48003 -0.037477 0.011468 -0.034925 3.89741 0.36178 11.77458 -0.009760 0.129926 0.071644 6.94393 3.78714 20.48003 -0.037477 0.011468 -0.034925 0.29217 5.31208 11.77458 -0.009760 0.129926 0.071644 3.09856 9.30464 18.13252 -0.026057 0.034087 -0.037537 3.56682 1.00197 14.10192 0.001530 0.011190 -0.034741 6.70379 4.35435 18.13252 -0.026057 0.034087 -0.037537 -0.03841 5.95226 14.10192 0.001530 0.011190 -0.034741 2.07937 7.25102 18.99758 0.016060 0.056835 -0.059265 5.12753 2.28033 12.71327 -0.063581 -0.023189 -0.052200 5.68461 2.30073 18.99758 0.016060 0.056835 -0.059265 1.52229 7.23062 12.71327 -0.063581 -0.023189 -0.052200 1.15627 0.61966 16.52221 -0.008966 -0.011545 -0.002126 5.40638 8.77740 14.22611 0.015497 0.006768 -0.002303 4.76150 5.56996 16.52221 -0.008966 -0.011545 -0.002126 1.80114 3.82710 14.22611 0.015497 0.006768 -0.002303 1.87376 5.23052 16.64263 0.028637 -0.053374 0.015498 4.85709 4.63289 13.82532 -0.015060 -0.004193 0.012892 5.47899 0.28023 16.64263 0.028637 -0.053374 0.015498 1.25185 9.58318 13.82532 -0.015060 -0.004193 0.012892 0.56156 7.72776 15.84764 0.010031 0.013327 -0.040423 6.71265 1.89680 14.64647 0.059827 -0.015657 0.086324 4.16679 2.77746 15.84764 0.010031 0.013327 -0.040423 3.10741 6.84710 14.64647 0.059827 -0.015657 0.086324 1.27305 0.58843 20.64144 0.013839 -0.086561 0.015318 1.26835 7.90022 21.98783 -0.059434 -0.006430 0.030972 4.87829 5.53872 20.64144 0.013839 -0.086561 0.015318 4.87359 2.94992 21.98783 -0.059434 -0.006430 0.030972 1.76024 5.47830 20.80589 0.042291 0.063782 -0.006109 1.84214 2.91683 21.98240 0.021796 0.036833 0.063422 5.36548 0.52801 20.80589 0.042291 0.063782 -0.006109 5.44738 7.86712 21.98240 0.021796 0.036833 0.063422 3.43933 5.13577 23.15081 -0.077880 0.077940 -0.039459 3.29171 3.32776 19.42106 0.023661 0.055932 0.061042 7.04456 0.18547 23.15081 -0.077880 0.077940 -0.039459 6.89695 8.27806 19.42106 0.023661 0.055932 0.061042 0.93678 1.34902 17.12774 0.013249 -0.002309 0.020087 5.74011 8.25814 13.38397 0.010924 0.002140 0.006047 4.54201 6.29931 17.12774 0.013249 -0.002309 0.020087 2.13487 3.30785 13.38397 0.010924 0.002140 0.006047 1.84783 0.09084 16.96417 -0.001848 -0.004959 0.005117 4.71772 9.43149 13.93805 -0.010000 0.022910 -0.003576 5.45306 5.04114 16.96417 -0.001848 -0.004959 0.005117 1.11249 4.48120 13.93805 -0.010000 0.022910 -0.003576 1.11935 4.66216 16.40386 0.001466 -0.041490 -0.022511 5.70940 5.15119 13.88417 0.026145 -0.005226 0.004432 4.72459 9.61245 16.40386 0.001466 -0.041490 -0.022511 2.10417 0.20090 13.88417 0.026145 -0.005226 0.004432 1.51651 6.14176 16.49895 -0.030720 0.023205 0.026782 4.97843 3.85763 13.20229 -0.004169 0.006681 0.009391 5.12175 1.19147 16.49895 -0.030720 0.023205 0.026782 1.37320 8.80792 13.20229 -0.004169 0.006681 0.009391 1.44886 7.90079 15.45049 -0.040242 -0.004954 0.019247 6.11913 2.00284 13.80161 -0.035342 0.010241 -0.062686 5.05409 2.95049 15.45049 -0.040242 -0.004954 0.019247 2.51389 6.95313 13.80161 -0.035342 0.010241 -0.062686 0.19538 7.03413 15.14887 0.001518 0.018910 0.031320 0.34245 2.36908 14.44970 -0.009459 0.025113 -0.017102 3.80061 2.08383 15.14887 0.001518 0.018910 0.031320 3.94768 7.31937 14.44970 -0.009459 0.025113 -0.017102 1.11059 1.17390 19.83894 -0.019619 0.030636 -0.005796 1.21643 6.95725 21.68149 0.009437 -0.025009 0.013894 4.71583 6.12420 19.83894 -0.019619 0.030636 -0.005796 4.82167 2.00696 21.68149 0.009437 -0.025009 0.013894 2.09851 0.06775 20.44337 -0.028284 0.002410 0.016116 2.10305 8.19929 21.52679 0.044650 0.007143 0.025655 5.70375 5.01805 20.44337 -0.028284 0.002410 0.016116 5.70829 3.24900 21.52679 0.044650 0.007143 0.025655 0.95537 4.93129 20.57329 -0.017385 0.015529 -0.021904 0.99361 3.23723 21.57938 -0.008280 -0.062633 0.005654 4.56060 -0.01901 20.57329 -0.017385 0.015529 -0.021904 4.59884 8.18752 21.57938 -0.008280 -0.062633 0.005654 1.93089 6.07989 19.99924 -0.003998 0.011290 -0.007203 1.83236 1.97620 21.67450 0.004003 -0.086307 0.001278 5.53613 1.12959 19.99924 -0.003998 0.011290 -0.007203 5.43760 6.92649 21.67450 0.004003 -0.086307 0.001278 2.64603 5.59465 23.47958 0.075431 -0.031362 -0.034379 2.46556 3.10188 18.93310 -0.055106 0.019656 -0.032544 6.25126 0.64436 23.47958 0.075431 -0.031362 -0.034379 6.07080 8.05217 18.93310 -0.055106 0.019656 -0.032544 0.12553 -0.41606 23.85479 0.009069 -0.066468 0.066748 0.47016 7.93402 18.93227 0.050290 -0.001464 -0.021133 3.73077 4.53423 23.85479 0.009069 -0.066468 0.066748 4.07540 2.98373 18.93227 0.050290 -0.001464 -0.021133 ----------------------------------------------------------------------------------- total drift: -0.044801 0.026388 0.013999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7405812164 eV energy without entropy= -504.7405811953 energy(sigma->0) = -504.74058121 d Force = 0.2679505E-02[ 0.152E-03, 0.521E-02] d Energy = 0.2738268E-02-0.588E-04 d Force = 0.4704676E+00[ 0.504E+00, 0.437E+00] d Ewald = 0.4705043E+00-0.368E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1726699E-02 (-0.8827363E-01) number of electron 319.9999984 magnetization augmentation part 24.2979875 magnetization free energy = -0.499422162940E+03 energy without entropy= -0.499422162924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1627197E-02 (-0.1804567E-02) number of electron 319.9999984 magnetization augmentation part 24.2975501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1124 1.1124 free energy = -0.499423790137E+03 energy without entropy= -0.499423790120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1273528E-03 (-0.3352634E-04) number of electron 319.9999984 magnetization augmentation part 24.2982378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 1.0035 2.0210 free energy = -0.499423662785E+03 energy without entropy= -0.499423662767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6456226E-05 (-0.2223573E-04) number of electron 319.9999984 magnetization augmentation part 24.2983315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 2.2416 1.1208 1.1208 free energy = -0.499423656328E+03 energy without entropy= -0.499423656311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1101729E-05 (-0.4518726E-05) number of electron 319.9999984 magnetization augmentation part 24.2983315 magnetization free energy = -0.499423657430E+03 energy without entropy= -0.499423657413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6298 2 -41.6298 3 -44.5779 4 -44.5779 5-100.1101 6 -96.0016 7-100.1101 8 -96.0016 9 -79.8868 10 -75.6564 11 -79.8868 12 -75.6564 13 -80.2009 14 -75.2752 15 -80.2009 16 -75.2752 17 -79.4431 18 -76.1532 19 -79.4431 20 -76.1532 21 -79.7875 22 -75.9001 23 -79.7875 24 -75.9001 25 -78.5414 26 -77.0764 27 -78.5414 28 -77.0764 29 -78.3847 30 -76.6128 31 -78.3847 32 -76.6128 33 -77.5047 34 -77.2531 35 -77.5047 36 -77.2531 37 -80.7419 38 -80.7312 39 -80.7419 40 -80.7312 41 -80.6651 42 -80.4984 43 -80.6651 44 -80.4984 45 -81.6557 46 -79.9079 47 -81.6557 48 -79.9079 49 -42.4878 50 -39.3772 51 -42.4878 52 -39.3772 53 -42.3273 54 -40.4975 55 -42.3273 56 -40.4975 57 -42.3057 58 -39.8544 59 -42.3057 60 -39.8544 61 -41.7886 62 -39.7249 63 -41.7886 64 -39.7249 65 -41.3303 66 -39.6938 67 -41.3303 68 -39.6938 69 -39.9043 70 -40.9592 71 -39.9043 72 -40.9592 73 -43.7302 74 -44.2078 75 -43.7302 76 -44.2078 77 -44.1351 78 -44.0894 79 -44.1351 80 -44.0894 81 -43.9863 82 -44.0587 83 -43.9863 84 -44.0587 85 -43.4540 86 -43.9858 87 -43.4540 88 -43.9858 89 -45.5212 90 -43.3013 91 -45.5212 92 -43.3013 93 -45.4919 94 -43.2857 95 -45.4919 96 -43.2857 E-fermi : -1.7029 XC(G=0): -4.2497 alpha+bet : -3.1374 Fermi energy: -1.7029376353 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5687 2.00000 2 -28.5508 2.00000 3 -26.3624 2.00000 4 -26.3539 2.00000 5 -25.7101 2.00000 6 -25.6158 2.00000 7 -25.5040 2.00000 8 -25.4212 2.00000 9 -25.4085 2.00000 10 -25.1791 2.00000 11 -25.0308 2.00000 12 -24.9910 2.00000 13 -24.6496 2.00000 14 -24.6372 2.00000 15 -24.4213 2.00000 16 -24.3985 2.00000 17 -24.3903 2.00000 18 -24.3765 2.00000 19 -24.3542 2.00000 20 -24.3538 2.00000 21 -24.1706 2.00000 22 -24.0569 2.00000 23 -23.3076 2.00000 24 -23.2848 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2.00000 75 -10.0246 2.00000 76 -9.9823 2.00000 77 -9.9733 2.00000 78 -9.7529 2.00000 79 -9.7476 2.00000 80 -9.7431 2.00000 81 -9.6971 2.00000 82 -9.5948 2.00000 83 -9.5813 2.00000 84 -9.4456 2.00000 85 -9.1505 2.00000 86 -8.8640 2.00000 87 -8.6956 2.00000 88 -8.6877 2.00000 89 -8.5010 2.00000 90 -8.4934 2.00000 91 -8.4715 2.00000 92 -8.3473 2.00000 93 -8.3387 2.00000 94 -8.3267 2.00000 95 -8.1990 2.00000 96 -8.1304 2.00000 97 -8.0782 2.00000 98 -8.0353 2.00000 99 -7.9853 2.00000 100 -7.9803 2.00000 101 -7.9045 2.00000 102 -7.8996 2.00000 103 -7.8885 2.00000 104 -7.8444 2.00000 105 -7.8144 2.00000 106 -7.7781 2.00000 107 -7.7538 2.00000 108 -7.7519 2.00000 109 -7.7217 2.00000 110 -7.5132 2.00000 111 -7.4944 2.00000 112 -7.4625 2.00000 113 -7.4122 2.00000 114 -7.3056 2.00000 115 -7.1144 2.00000 116 -6.9244 2.00000 117 -6.7698 2.00000 118 -6.7428 2.00000 119 -6.7412 2.00000 120 -6.6935 2.00000 121 -6.6826 2.00000 122 -6.6725 2.00000 123 -6.4652 2.00000 124 -6.4479 2.00000 125 -6.3394 2.00000 126 -6.3083 2.00000 127 -6.2521 2.00000 128 -6.2294 2.00000 129 -6.2004 2.00000 130 -6.0529 2.00000 131 -6.0169 2.00000 132 -5.9990 2.00000 133 -5.3817 2.00000 134 -5.3086 2.00000 135 -5.3055 2.00000 136 -5.1818 2.00000 137 -5.0164 2.00000 138 -4.9564 2.00000 139 -4.8110 2.00000 140 -4.7161 2.00000 141 -4.4883 2.00000 142 -4.4609 2.00000 143 -4.3939 2.00000 144 -4.2552 2.00000 145 -4.2377 2.00000 146 -4.1326 2.00000 147 -3.8971 2.00000 148 -3.8670 2.00000 149 -3.7672 2.00000 150 -3.7625 2.00000 151 -3.6653 2.00000 152 -3.6445 2.00000 153 -3.5141 2.00000 154 -3.3948 2.00000 155 -2.4300 2.00000 156 -2.3730 2.00000 157 -2.2239 2.00000 158 -2.1242 2.00000 159 -1.9148 2.00000 160 -1.8888 2.00000 161 -1.5211 0.00000 162 -0.3760 0.00000 163 -0.0120 0.00000 164 0.3951 0.00000 165 1.1075 0.00000 166 1.2361 0.00000 167 1.4627 0.00000 168 1.8651 0.00000 169 1.9207 0.00000 170 1.9934 0.00000 171 1.9963 0.00000 172 2.1848 0.00000 173 2.4420 0.00000 174 2.5601 0.00000 175 2.6502 0.00000 176 2.7800 0.00000 177 2.8352 0.00000 178 2.9399 0.00000 179 2.9766 0.00000 180 2.9855 0.00000 181 3.0178 0.00000 182 3.1329 0.00000 183 3.1555 0.00000 184 3.2698 0.00000 185 3.3219 0.00000 186 3.4887 0.00000 187 3.5774 0.00000 188 3.7053 0.00000 189 3.7460 0.00000 190 3.7828 0.00000 191 3.8080 0.00000 192 3.9460 0.00000 193 4.1091 0.00000 194 4.1345 0.00000 195 4.1654 0.00000 196 4.2102 0.00000 197 4.3132 0.00000 198 4.4548 0.00000 199 4.4880 0.00000 200 4.6504 0.00000 201 4.7268 0.00000 202 4.8690 0.00000 203 4.9837 0.00000 204 5.0137 0.00000 205 5.1981 0.00000 206 5.2383 0.00000 207 5.2810 0.00000 208 5.3134 0.00000 209 5.3311 0.00000 210 5.3471 0.00000 211 5.4648 0.00000 212 5.4972 0.00000 213 5.5563 0.00000 214 5.6289 0.00000 215 5.6440 0.00000 216 5.6691 0.00000 217 5.7327 0.00000 218 5.7749 0.00000 219 5.8719 0.00000 220 5.8875 0.00000 221 5.9176 0.00000 222 5.9464 0.00000 223 5.9873 0.00000 224 6.0352 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.720E+01 0.471E+02 0.140E+03 -.327E-12 -.838E-12 -.204E-11 0.712E+01 -.471E+02 -.140E+03 0.114E-01 0.135E-01 0.625E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23215 -0.13044 15.12415 0.027329 0.002207 -0.003588 3.37309 4.81986 15.12415 0.027329 0.002207 -0.003588 6.95240 9.13225 21.23313 -0.022355 0.000017 -0.014364 3.34716 4.18195 21.23313 -0.022355 0.000017 -0.014364 3.24022 8.17150 19.01679 -0.002244 0.042708 0.011195 3.82028 1.51944 12.63138 0.025229 0.022133 -0.019877 6.84545 3.22121 19.01679 -0.002244 0.042708 0.011195 0.21505 6.46973 12.63138 0.025229 0.022133 -0.019877 0.87757 2.43527 18.78345 0.036640 -0.045448 -0.021536 6.33578 7.41733 12.31071 0.038261 -0.039608 -0.001838 4.48280 7.38557 18.78345 0.036640 -0.045448 -0.021536 2.73054 2.46704 12.31071 0.038261 -0.039608 -0.001838 3.33960 8.73680 20.48015 -0.049030 0.011263 -0.028328 3.89731 0.36083 11.77571 -0.003428 0.049092 0.019636 6.94484 3.78650 20.48015 -0.049030 0.011263 -0.028328 0.29207 5.31113 11.77571 -0.003428 0.049092 0.019636 3.09981 9.30634 18.13330 -0.029515 0.021519 -0.025706 3.56708 1.00162 14.10139 -0.000272 -0.005286 -0.005487 6.70505 4.35605 18.13330 -0.029515 0.021519 -0.025706 -0.03816 5.95191 14.10139 -0.000272 -0.005286 -0.005487 2.07922 7.25257 18.99595 0.003892 0.045675 -0.057191 5.12733 2.27962 12.71245 -0.049812 -0.037159 -0.043068 5.68446 2.30227 18.99595 0.003892 0.045675 -0.057191 1.52210 7.22991 12.71245 -0.049812 -0.037159 -0.043068 1.15504 0.61788 16.52415 -0.009185 -0.003617 0.001377 5.40720 8.77728 14.22541 0.007878 0.013889 0.000762 4.76027 5.56818 16.52415 -0.009185 -0.003617 0.001377 1.80197 3.82699 14.22541 0.007878 0.013889 0.000762 1.87285 5.23036 16.64200 0.011588 -0.013766 0.008146 4.85733 4.63180 13.82618 -0.010349 0.011092 0.021946 5.47808 0.28006 16.64200 0.011588 -0.013766 0.008146 1.25209 9.58210 13.82618 -0.010349 0.011092 0.021946 0.56159 7.72789 15.84692 -0.016487 0.003404 -0.024872 6.71361 1.89647 14.64605 0.041269 -0.005125 0.057805 4.16682 2.77760 15.84692 -0.016487 0.003404 -0.024872 3.10838 6.84676 14.64605 0.041269 -0.005125 0.057805 1.27299 0.58665 20.64237 -0.008664 -0.048844 -0.000076 1.26714 7.89915 21.99026 -0.052071 -0.004158 0.025326 4.87822 5.53695 20.64237 -0.008664 -0.048844 -0.000076 4.87238 2.94886 21.99026 -0.052071 -0.004158 0.025326 1.76093 5.48178 20.80529 0.021095 0.029373 0.001524 1.84033 2.91796 21.98022 -0.004312 -0.017999 0.033255 5.36616 0.53149 20.80529 0.021095 0.029373 0.001524 5.44557 7.86826 21.98022 -0.004312 -0.017999 0.033255 3.43946 5.13543 23.15056 -0.024451 0.027375 -0.019380 3.29269 3.32955 19.42167 -0.008981 0.043996 0.040578 7.04470 0.18513 23.15056 -0.024451 0.027375 -0.019380 6.89792 8.27985 19.42167 -0.008981 0.043996 0.040578 0.93698 1.34875 17.12870 0.016567 -0.010619 0.014177 5.74076 8.25742 13.38366 0.018204 -0.004718 -0.004638 4.54221 6.29905 17.12870 0.016567 -0.010619 0.014177 2.13553 3.30712 13.38366 0.018204 -0.004718 -0.004638 1.84729 0.08941 16.96571 -0.005003 -0.000592 0.004519 4.71824 9.43099 13.93708 -0.005344 0.017657 -0.001437 5.45253 5.03970 16.96571 -0.005003 -0.000592 0.004519 1.11300 4.48070 13.93708 -0.005344 0.017657 -0.001437 1.11864 4.66242 16.40200 -0.002475 -0.048797 -0.022450 5.70968 5.15022 13.88556 0.019501 -0.008907 0.000598 4.72388 9.61271 16.40200 -0.002475 -0.048797 -0.022450 2.10445 0.19993 13.88556 0.019501 -0.008907 0.000598 1.51450 6.14218 16.49831 -0.012610 -0.007063 0.032743 4.97847 3.85724 13.20287 -0.003480 -0.003578 0.000066 5.11973 1.19188 16.49831 -0.012610 -0.007063 0.032743 1.37323 8.80753 13.20287 -0.003480 -0.003578 0.000066 1.44797 7.90163 15.44978 -0.014351 -0.000786 0.006398 6.11908 2.00306 13.80048 -0.023447 0.004983 -0.043040 5.05321 2.95133 15.44978 -0.014351 -0.000786 0.006398 2.51384 6.95336 13.80048 -0.023447 0.004983 -0.043040 0.19504 7.03434 15.14864 0.005043 0.021792 0.030587 0.34295 2.36926 14.44850 -0.008550 0.021998 -0.014558 3.80028 2.08405 15.14864 0.005043 0.021792 0.030587 3.94819 7.31955 14.44850 -0.008550 0.021998 -0.014558 1.11154 1.17480 19.84080 -0.017352 0.013837 0.011236 1.21660 6.95649 21.68218 0.009785 -0.024688 0.013081 4.71677 6.12510 19.84080 -0.017352 0.013837 0.011236 4.82183 2.00619 21.68218 0.009785 -0.024688 0.013081 2.09812 0.06696 20.44395 -0.007319 -0.011023 0.010920 2.10213 8.19928 21.53034 0.038415 0.004913 0.029762 5.70336 5.01725 20.44395 -0.007319 -0.011023 0.010920 5.70736 3.24898 21.53034 0.038415 0.004913 0.029762 0.95561 4.93425 20.57297 0.004390 0.029487 -0.018553 0.99129 3.23421 21.57170 0.027775 -0.073463 0.020173 4.56085 -0.01605 20.57297 0.004390 0.029487 -0.018553 4.59653 8.18450 21.57170 0.027775 -0.073463 0.020173 1.93265 6.08227 19.99833 -0.010708 0.013327 -0.013099 1.83401 1.97366 21.67857 -0.002040 -0.011789 0.017958 5.53789 1.13198 19.99833 -0.010708 0.013327 -0.013099 5.43925 6.92395 21.67857 -0.002040 -0.011789 0.017958 2.64743 5.59556 23.47777 0.035033 -0.006732 -0.018147 2.46569 3.10431 18.93344 -0.027855 0.022578 -0.019903 6.25266 0.64526 23.47777 0.035033 -0.006732 -0.018147 6.07093 8.05460 18.93344 -0.027855 0.022578 -0.019903 0.12412 -0.41641 23.85644 -0.003637 -0.039233 0.030726 0.47114 7.93541 18.93307 0.047432 -0.001319 -0.023362 3.72936 4.53388 23.85644 -0.003637 -0.039233 0.030726 4.07637 2.98512 18.93307 0.047432 -0.001319 -0.023362 ----------------------------------------------------------------------------------- total drift: -0.077238 0.014065 0.004224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7440885783 eV energy without entropy= -504.7440885608 energy(sigma->0) = -504.74408857 d Force = 0.3497982E-02[ 0.240E-02, 0.459E-02] d Energy = 0.3507362E-02-0.938E-05 d Force = 0.8125853E+00[ 0.824E+00, 0.801E+00] d Ewald = 0.8126074E+00-0.222E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003507 1 .order -0.003498 -0.004592 -0.002404 (g-gl).g = 0.185E-01 g.g = 0.188E-01 gl.gl = 0.167E-01 g(Force) = 0.188E-01 g(Stress)= 0.000E+00 ortho = 0.324E-03 gamma = 1.10778 trial = 0.24009 opt step = 0.50392 (harmonic = 0.50392) maximal distance =0.00855218 next E = -504.745400 (d E = -0.00482) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8282512E-03 (-0.1064241E+00) number of electron 319.9999984 magnetization augmentation part 24.2971549 magnetization free energy = -0.499422828077E+03 energy without entropy= -0.499422828063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1955348E-02 (-0.2165556E-02) number of electron 319.9999984 magnetization augmentation part 24.2966590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 1.1200 free energy = -0.499424783425E+03 energy without entropy= -0.499424783411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1548066E-03 (-0.4019842E-04) number of electron 319.9999984 magnetization augmentation part 24.2974163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5176 1.0024 2.0328 free energy = -0.499424628619E+03 energy without entropy= -0.499424628604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8060997E-05 (-0.2606039E-04) number of electron 319.9999984 magnetization augmentation part 24.2974910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 2.2759 1.1265 1.1265 free energy = -0.499424620558E+03 energy without entropy= -0.499424620543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1789882E-05 (-0.5381202E-05) number of electron 319.9999984 magnetization augmentation part 24.2974910 magnetization free energy = -0.499424622348E+03 energy without entropy= -0.499424622333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6292 2 -41.6292 3 -44.5763 4 -44.5763 5-100.1116 6 -96.0013 7-100.1116 8 -96.0013 9 -79.8889 10 -75.6383 11 -79.8889 12 -75.6383 13 -80.2031 14 -75.2887 15 -80.2031 16 -75.2887 17 -79.4397 18 -76.1626 19 -79.4397 20 -76.1626 21 -79.7958 22 -75.8962 23 -79.7958 24 -75.8962 25 -78.5400 26 -77.0774 27 -78.5400 28 -77.0774 29 -78.3841 30 -76.6153 31 -78.3841 32 -76.6153 33 -77.5103 34 -77.2479 35 -77.5103 36 -77.2479 37 -80.7463 38 -80.7320 39 -80.7463 40 -80.7320 41 -80.6683 42 -80.4877 43 -80.6683 44 -80.4877 45 -81.6551 46 -79.9105 47 -81.6551 48 -79.9105 49 -42.4840 50 -39.3732 51 -42.4840 52 -39.3732 53 -42.3244 54 -40.5014 55 -42.3244 56 -40.5014 57 -42.3069 58 -39.8573 59 -42.3069 60 -39.8573 61 -41.7768 62 -39.7310 63 -41.7768 64 -39.7310 65 -41.3425 66 -39.6778 67 -41.3425 68 -39.6778 69 -39.9139 70 -40.9558 71 -39.9139 72 -40.9558 73 -43.7278 74 -44.2037 75 -43.7278 76 -44.2037 77 -44.1478 78 -44.0942 79 -44.1478 80 -44.0942 81 -43.9840 82 -44.0274 83 -43.9840 84 -44.0274 85 -43.4589 86 -43.9643 87 -43.4589 88 -43.9643 89 -45.5327 90 -43.2963 91 -45.5327 92 -43.2963 93 -45.4790 94 -43.2883 95 -45.4790 96 -43.2883 E-fermi : -1.7028 XC(G=0): -4.2525 alpha+bet : -3.1374 Fermi energy: -1.7027504430 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5739 2.00000 2 -28.5561 2.00000 3 -26.3621 2.00000 4 -26.3537 2.00000 5 -25.7078 2.00000 6 -25.6160 2.00000 7 -25.5048 2.00000 8 -25.4195 2.00000 9 -25.3981 2.00000 10 -25.1739 2.00000 11 -25.0210 2.00000 12 -24.9817 2.00000 13 -24.6494 2.00000 14 -24.6366 2.00000 15 -24.4298 2.00000 16 -24.4039 2.00000 17 -24.3974 2.00000 18 -24.3820 2.00000 19 -24.3540 2.00000 20 -24.3539 2.00000 21 -24.1716 2.00000 22 -24.0601 2.00000 23 -23.3043 2.00000 24 -23.2813 2.00000 25 -23.1163 2.00000 26 -23.1137 2.00000 27 -22.1264 2.00000 28 -22.1250 2.00000 29 -21.7897 2.00000 30 -21.7834 2.00000 31 -21.6044 2.00000 32 -21.5271 2.00000 33 -21.2807 2.00000 34 -21.1699 2.00000 35 -20.3449 2.00000 36 -20.2979 2.00000 37 -20.2280 2.00000 38 -20.1949 2.00000 39 -20.0999 2.00000 40 -20.0179 2.00000 41 -14.8877 2.00000 42 -14.4849 2.00000 43 -14.2256 2.00000 44 -14.2043 2.00000 45 -13.8872 2.00000 46 -13.7554 2.00000 47 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-8.0368 2.00000 99 -7.9863 2.00000 100 -7.9824 2.00000 101 -7.9076 2.00000 102 -7.9013 2.00000 103 -7.8881 2.00000 104 -7.8468 2.00000 105 -7.8163 2.00000 106 -7.7813 2.00000 107 -7.7567 2.00000 108 -7.7547 2.00000 109 -7.7219 2.00000 110 -7.5141 2.00000 111 -7.4899 2.00000 112 -7.4628 2.00000 113 -7.4055 2.00000 114 -7.3042 2.00000 115 -7.1143 2.00000 116 -6.9265 2.00000 117 -6.7709 2.00000 118 -6.7440 2.00000 119 -6.7430 2.00000 120 -6.6946 2.00000 121 -6.6845 2.00000 122 -6.6725 2.00000 123 -6.4660 2.00000 124 -6.4513 2.00000 125 -6.3401 2.00000 126 -6.3103 2.00000 127 -6.2521 2.00000 128 -6.2308 2.00000 129 -6.2015 2.00000 130 -6.0542 2.00000 131 -6.0191 2.00000 132 -6.0007 2.00000 133 -5.3812 2.00000 134 -5.3088 2.00000 135 -5.3036 2.00000 136 -5.1820 2.00000 137 -5.0194 2.00000 138 -4.9604 2.00000 139 -4.8096 2.00000 140 -4.7140 2.00000 141 -4.4869 2.00000 142 -4.4610 2.00000 143 -4.3960 2.00000 144 -4.2575 2.00000 145 -4.2417 2.00000 146 -4.1351 2.00000 147 -3.8986 2.00000 148 -3.8658 2.00000 149 -3.7678 2.00000 150 -3.7616 2.00000 151 -3.6665 2.00000 152 -3.6480 2.00000 153 -3.5170 2.00000 154 -3.3956 2.00000 155 -2.4268 2.00000 156 -2.3681 2.00000 157 -2.2311 2.00000 158 -2.1289 2.00000 159 -1.9151 2.00000 160 -1.8897 2.00000 161 -1.5199 0.00000 162 -0.3727 0.00000 163 -0.0129 0.00000 164 0.3949 0.00000 165 1.1083 0.00000 166 1.2366 0.00000 167 1.4594 0.00000 168 1.8684 0.00000 169 1.9219 0.00000 170 1.9934 0.00000 171 1.9954 0.00000 172 2.1861 0.00000 173 2.4401 0.00000 174 2.5562 0.00000 175 2.6507 0.00000 176 2.7842 0.00000 177 2.8371 0.00000 178 2.9417 0.00000 179 2.9766 0.00000 180 2.9899 0.00000 181 3.0162 0.00000 182 3.1327 0.00000 183 3.1547 0.00000 184 3.2724 0.00000 185 3.3225 0.00000 186 3.4895 0.00000 187 3.5774 0.00000 188 3.7025 0.00000 189 3.7426 0.00000 190 3.7852 0.00000 191 3.8082 0.00000 192 3.9455 0.00000 193 4.1101 0.00000 194 4.1301 0.00000 195 4.1631 0.00000 196 4.2117 0.00000 197 4.3094 0.00000 198 4.4499 0.00000 199 4.4851 0.00000 200 4.6523 0.00000 201 4.7212 0.00000 202 4.8726 0.00000 203 4.9805 0.00000 204 5.0131 0.00000 205 5.1933 0.00000 206 5.2373 0.00000 207 5.2808 0.00000 208 5.3134 0.00000 209 5.3285 0.00000 210 5.3457 0.00000 211 5.4667 0.00000 212 5.4924 0.00000 213 5.5547 0.00000 214 5.6279 0.00000 215 5.6452 0.00000 216 5.6664 0.00000 217 5.7307 0.00000 218 5.7728 0.00000 219 5.8679 0.00000 220 5.8841 0.00000 221 5.9122 0.00000 222 5.9444 0.00000 223 5.9879 0.00000 224 6.0362 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5673 2.00000 2 -28.5583 2.00000 3 -26.3596 2.00000 4 -26.3554 2.00000 5 -25.6907 2.00000 6 -25.6473 2.00000 7 -25.4769 2.00000 8 -25.4373 2.00000 9 -25.3567 2.00000 10 -25.2440 2.00000 11 -25.0181 2.00000 12 -24.9992 2.00000 13 -24.7073 2.00000 14 -24.6909 2.00000 15 -24.4620 2.00000 16 -24.4473 2.00000 17 -24.3974 2.00000 18 -24.3865 2.00000 19 -24.2485 2.00000 20 -24.2153 2.00000 21 -24.1489 2.00000 22 -24.0677 2.00000 23 -23.2990 2.00000 24 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----------------------------------------------------------------------------------- total drift: -0.074382 0.034352 -0.002105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7453556780 eV energy without entropy= -504.7453556629 energy(sigma->0) = -504.74535567 d Force = 0.1262580E-02[-0.116E-03, 0.264E-02] d Energy = 0.1267100E-02-0.452E-05 d Force = 0.9198950E+00[ 0.934E+00, 0.906E+00] d Ewald = 0.9199245E+00-0.295E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9994073E-03 (-0.1145316E+00) number of electron 319.9999984 magnetization augmentation part 24.2965051 magnetization free energy = -0.499425619965E+03 energy without entropy= -0.499425619950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2100064E-02 (-0.2304475E-02) number of electron 319.9999984 magnetization augmentation part 24.2958038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 1.0753 free energy = -0.499427720029E+03 energy without entropy= -0.499427720012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1557926E-03 (-0.4101306E-04) number of electron 319.9999984 magnetization augmentation part 24.2962743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0036 2.1158 free energy = -0.499427564236E+03 energy without entropy= -0.499427564218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1526618E-04 (-0.3613381E-04) number of electron 319.9999984 magnetization augmentation part 24.2965731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.2304 0.9750 0.9750 free energy = -0.499427548970E+03 energy without entropy= -0.499427548950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1056324E-06 (-0.6273523E-05) number of electron 319.9999984 magnetization augmentation part 24.2965731 magnetization free energy = -0.499427549076E+03 energy without entropy= -0.499427549055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6262 2 -41.6262 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0.019118 0.002542 3.72610 4.53300 23.85983 -0.022753 0.002883 -0.028603 4.07908 2.98808 18.93442 -0.001754 0.019118 0.002542 ----------------------------------------------------------------------------------- total drift: -0.101934 0.043198 -0.014779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7485007742 eV energy without entropy= -504.7485007536 energy(sigma->0) = -504.74850076 d Force = 0.3145512E-02[ 0.193E-02, 0.436E-02] d Energy = 0.3145096E-02 0.416E-06 d Force = 0.1094273E+01[ 0.111E+01, 0.108E+01] d Ewald = 0.1094270E+01 0.328E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003145 1 .order -0.003146 -0.004359 -0.001932 (g-gl).g = 0.160E-01 g.g = 0.153E-01 gl.gl = 0.188E-01 g(Force) = 0.153E-01 g(Stress)= 0.000E+00 ortho =-0.441E-03 gamma = 0.84992 trial = 0.29286 opt step = 0.52591 (harmonic = 0.52591) maximal distance =0.00848654 next E = -504.749270 (d E = -0.00391) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5808623E-03 (-0.7258112E-01) number of electron 319.9999984 magnetization augmentation part 24.2956389 magnetization free energy = -0.499426968108E+03 energy without entropy= -0.499426968087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1341559E-02 (-0.1469875E-02) number of electron 319.9999984 magnetization augmentation part 24.2950599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0763 1.0763 free energy = -0.499428309667E+03 energy without entropy= -0.499428309644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1008361E-03 (-0.2600752E-04) number of electron 319.9999984 magnetization augmentation part 24.2954728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5689 0.9972 2.1407 free energy = -0.499428208831E+03 energy without entropy= -0.499428208805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8495634E-05 (-0.2410717E-04) number of electron 319.9999984 magnetization augmentation part 24.2957299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 2.2340 0.9779 0.9779 free energy = -0.499428200335E+03 energy without entropy= -0.499428200307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5884103E-06 (-0.4306581E-05) number of electron 319.9999984 magnetization augmentation part 24.2957299 magnetization free energy = -0.499428199747E+03 energy without entropy= -0.499428199718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6235 2 -41.6235 3 -44.5729 4 -44.5729 5-100.1134 6 -95.9963 7-100.1134 8 -95.9963 9 -79.8756 10 -75.6577 11 -79.8756 12 -75.6577 13 -80.2163 14 -75.2569 15 -80.2163 16 -75.2569 17 -79.4474 18 -76.1506 19 -79.4474 20 -76.1506 21 -79.7957 22 -75.9124 23 -79.7957 24 -75.9124 25 -78.5329 26 -77.0780 27 -78.5329 28 -77.0780 29 -78.3791 30 -76.6200 31 -78.3791 32 -76.6200 33 -77.5134 34 -77.2401 35 -77.5134 36 -77.2401 37 -80.7403 38 -80.7310 39 -80.7403 40 -80.7310 41 -80.6816 42 -80.4878 43 -80.6816 44 -80.4878 45 -81.6569 46 -79.9032 47 -81.6569 48 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-.590E+01 0.390E+02 -.250E+02 0.203E+01 -.630E+01 0.271E+01 0.386E+01 0.524E-04 0.601E-04 0.598E-03 ----------------------------------------------------------------------------------------------- -.898E+01 0.479E+02 0.139E+03 -.760E-12 0.259E-12 0.212E-11 0.891E+01 -.479E+02 -.139E+03 -.104E-01 -.192E-02 0.527E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23397 -0.13006 15.12433 0.037667 0.014091 0.004772 3.37126 4.82024 15.12433 0.037667 0.014091 0.004772 6.95084 9.13213 21.23259 -0.029107 0.002397 0.016728 3.34561 4.18184 21.23259 -0.029107 0.002397 0.016728 3.24068 8.17510 19.01636 0.077105 -0.019479 -0.033893 3.82109 1.51693 12.63199 0.001987 -0.082967 -0.055733 6.84591 3.22481 19.01636 0.077105 -0.019479 -0.033893 0.21586 6.46723 12.63199 0.001987 -0.082967 -0.055733 0.87837 2.43605 18.78261 -0.007438 -0.007946 0.002723 6.33882 7.41340 12.30936 -0.051142 0.032856 -0.002682 4.48361 7.38634 18.78261 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1.83866 1.96798 21.69154 -0.017017 0.065195 0.022805 5.54264 1.13942 19.99512 -0.025374 0.015458 -0.017705 5.44390 6.91827 21.69154 -0.017017 0.065195 0.022805 2.65134 5.59874 23.47238 -0.025768 0.032646 0.006075 2.46613 3.11215 18.93428 0.023105 0.021693 0.002398 6.25657 0.64845 23.47238 -0.025768 0.032646 0.006075 6.07136 8.06245 18.93428 0.023105 0.021693 0.002398 0.11950 -0.41770 23.86109 -0.027399 0.013033 -0.044539 0.47514 7.93950 18.93479 -0.038193 0.035477 0.024852 3.72474 4.53260 23.86109 -0.027399 0.013033 -0.044539 4.08038 2.98921 18.93479 -0.038193 0.035477 0.024852 ----------------------------------------------------------------------------------- total drift: -0.077756 0.041433 -0.011907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7493155342 eV energy without entropy= -504.7493155053 energy(sigma->0) = -504.74931552 d Force = 0.7849840E-03[ 0.327E-04, 0.154E-02] d Energy = 0.8147600E-03-0.298E-04 d Force = 0.8912986E+00[ 0.900E+00, 0.882E+00] d Ewald = 0.8912954E+00 0.325E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1236111E-02 (-0.8506749E-01) number of electron 319.9999984 magnetization augmentation part 24.2982411 magnetization free energy = -0.499429436446E+03 energy without entropy= -0.499429436422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1514943E-02 (-0.1724490E-02) number of electron 319.9999984 magnetization augmentation part 24.2983087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 1.0809 free energy = -0.499430951389E+03 energy without entropy= -0.499430951365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1093470E-03 (-0.3315958E-04) number of electron 319.9999984 magnetization augmentation part 24.2977295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 1.0019 1.8071 free energy = -0.499430842042E+03 energy without entropy= -0.499430842014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1573185E-04 (-0.1752138E-04) number of electron 319.9999984 magnetization augmentation part 24.2977982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 2.1992 1.0309 1.0309 free energy = -0.499430826310E+03 energy without entropy= -0.499430826278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1744564E-05 (-0.3447690E-05) number of electron 319.9999984 magnetization augmentation part 24.2977982 magnetization free energy = -0.499430828055E+03 energy without entropy= -0.499430828019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6185 2 -41.6185 3 -44.5768 4 -44.5768 5-100.1097 6 -95.9935 7-100.1097 8 -95.9935 9 -79.8805 10 -75.6547 11 -79.8805 12 -75.6547 13 -80.2115 14 -75.2651 15 -80.2115 16 -75.2651 17 -79.4408 18 -76.1412 19 -79.4408 20 -76.1412 21 -79.7845 22 -75.9025 23 -79.7845 24 -75.9025 25 -78.5293 26 -77.0728 27 -78.5293 28 -77.0728 29 -78.3740 30 -76.6180 31 -78.3740 32 -76.6180 33 -77.5066 34 -77.2361 35 -77.5066 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-.266E+02 0.484E+02 -.245E+03 0.292E+02 -.537E+02 0.251E+03 -.266E+01 0.529E+01 -.607E+01 0.179E-03 0.110E-03 -.242E-03 -.328E+02 0.223E+02 -.603E+01 0.391E+02 -.250E+02 0.215E+01 -.631E+01 0.272E+01 0.385E+01 -.153E-04 -.330E-04 0.138E-02 ----------------------------------------------------------------------------------------------- -.941E+01 0.477E+02 0.139E+03 -.924E-13 0.334E-12 -.298E-11 0.937E+01 -.477E+02 -.139E+03 -.206E-01 -.173E-01 0.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23372 -0.12969 15.12445 0.030476 0.014562 0.007901 3.37151 4.82060 15.12445 0.030476 0.014562 0.007901 6.94979 9.13214 21.23270 -0.022912 0.001369 0.015238 3.34456 4.18185 21.23270 -0.022912 0.001369 0.015238 3.24214 8.17621 19.01566 0.005821 -0.001494 -0.044544 3.82124 1.51567 12.63120 0.019885 -0.017579 0.014674 6.84737 3.22591 19.01566 0.005821 -0.001494 -0.044544 0.21600 6.46596 12.63120 0.019885 -0.017579 0.014674 0.87872 2.43587 18.78232 -0.000775 0.005614 0.005102 6.33918 7.41244 12.30899 -0.052261 0.030064 -0.009437 4.48396 7.38617 18.78232 -0.000775 0.005614 0.005102 2.73394 2.46215 12.30899 -0.052261 0.030064 -0.009437 3.33994 8.73548 20.48004 -0.032622 0.030434 -0.001385 3.89736 0.35630 11.77877 0.010806 -0.021785 -0.038609 6.94518 3.78519 20.48004 -0.032622 0.030434 -0.001385 0.29212 5.30660 11.77877 0.010806 -0.021785 -0.038609 3.10277 9.31375 18.13512 -0.000661 -0.000063 -0.012729 3.56785 0.99934 14.10106 0.001650 -0.003640 0.013114 6.70800 4.36346 18.13512 -0.000661 -0.000063 -0.012729 -0.03738 5.94963 14.10106 0.001650 -0.003640 0.013114 2.07828 7.26016 18.98698 0.015742 0.021736 -0.029219 5.12658 2.27538 12.70822 0.043900 0.008958 -0.000090 5.68351 2.30986 18.98698 0.015742 0.021736 -0.029219 1.52134 7.22567 12.70822 0.043900 0.008958 -0.000090 1.14993 0.61100 16.53183 -0.010133 -0.002407 -0.001544 5.41033 8.77753 14.22276 -0.000949 -0.004388 -0.020307 4.75516 5.56129 16.53183 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3.29499 3.33734 19.42342 0.006059 -0.004496 -0.032705 7.04725 0.18186 23.15028 -0.036019 0.031392 -0.000379 6.90022 8.28763 19.42342 0.006059 -0.004496 -0.032705 0.93872 1.34679 17.13284 0.012117 -0.009887 0.012086 5.74438 8.25439 13.38206 0.007836 0.015274 0.009190 4.54395 6.29709 17.13284 0.012117 -0.009887 0.012086 2.13915 3.30410 13.38206 0.007836 0.015274 0.009190 1.84461 0.08428 16.97168 -0.004411 0.000258 0.002356 4.72010 9.42979 13.93332 0.004291 0.009298 -0.002426 5.44985 5.03457 16.97168 -0.004411 0.000258 0.002356 1.11487 4.47950 13.93332 0.004291 0.009298 -0.002426 1.11636 4.66095 16.39398 0.016643 -0.031182 -0.015426 5.71146 5.14591 13.89058 0.012427 -0.007440 -0.006273 4.72159 9.61124 16.39398 0.016643 -0.031182 -0.015426 2.10622 0.19561 13.89058 0.012427 -0.007440 -0.006273 1.50726 6.14173 16.49795 -0.004173 -0.005325 0.030770 4.97836 3.85547 13.20494 -0.007965 0.012303 0.010130 5.11249 1.19144 16.49795 -0.004173 -0.005325 0.030770 1.37313 8.80577 13.20494 -0.007965 0.012303 0.010130 1.44523 7.90494 15.44670 -0.019366 -0.007582 0.008328 6.11908 2.00355 13.79629 0.024258 -0.018106 0.038968 5.05047 2.95464 15.44670 -0.019366 -0.007582 0.008328 2.51384 6.95384 13.79629 0.024258 -0.018106 0.038968 0.19399 7.03600 15.14890 -0.011445 -0.012604 -0.005409 0.34458 2.37085 14.44342 -0.015698 0.006244 -0.000247 3.79923 2.08570 15.14890 -0.011445 -0.012604 -0.005409 3.94981 7.32115 14.44342 -0.015698 0.006244 -0.000247 1.11428 1.17772 19.84944 -0.018405 -0.013810 0.008324 1.21771 6.95275 21.68556 0.007735 0.009801 0.016088 4.71952 6.12802 19.84944 -0.018405 -0.013810 0.008324 4.82295 2.00245 21.68556 0.007735 0.009801 0.016088 2.09745 0.06251 20.44639 -0.007920 -0.014860 0.003102 2.09927 8.19903 21.54617 -0.007475 -0.005846 0.042917 5.70268 5.01281 20.44639 -0.007920 -0.014860 0.003102 5.70450 3.24874 21.54617 -0.007475 -0.005846 0.042917 0.95822 4.94796 20.57106 0.002707 0.021544 -0.014995 0.98597 3.21836 21.54439 0.018837 -0.044934 0.018972 4.56345 -0.00233 20.57106 0.002707 0.021544 -0.014995 4.59120 8.16865 21.54439 0.018837 -0.044934 0.018972 1.93828 6.09217 19.99383 -0.026457 0.012162 -0.006701 1.83967 1.96772 21.69578 -0.013645 -0.019376 -0.001881 5.54351 1.14188 19.99383 -0.026457 0.012162 -0.006701 5.44491 6.91802 21.69578 -0.013645 -0.019376 -0.001881 2.65200 5.60028 23.47094 0.031998 -0.000034 -0.014934 2.46664 3.11487 18.93453 0.013688 0.010920 -0.014275 6.25723 0.64998 23.47094 0.031998 -0.000034 -0.014934 6.07187 8.06516 18.93453 0.013688 0.010920 -0.014275 0.11765 -0.41789 23.86166 -0.004447 -0.036836 0.013543 0.47585 7.94125 18.93558 -0.020437 0.026158 0.006952 3.72289 4.53240 23.86166 -0.004447 -0.036836 0.013543 4.08109 2.99096 18.93558 -0.020437 0.026158 0.006952 ----------------------------------------------------------------------------------- total drift: -0.063086 0.011038 -0.014610 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7522467967 eV energy without entropy= -504.7522467612 energy(sigma->0) = -504.75224678 d Force = 0.2927741E-02[ 0.159E-02, 0.426E-02] d Energy = 0.2931262E-02-0.352E-05 d Force = 0.2833438E+01[ 0.284E+01, 0.282E+01] d Ewald = 0.2833421E+01 0.169E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002931 1 .order -0.002928 -0.004265 -0.001591 (g-gl).g = 0.108E-01 g.g = 0.125E-01 gl.gl = 0.153E-01 g(Force) = 0.125E-01 g(Stress)= 0.000E+00 ortho = 0.140E-03 gamma = 0.70703 trial = 0.33947 opt step = 0.54141 (harmonic = 0.54141) maximal distance =0.00705248 next E = -504.752716 (d E = -0.00340) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1879419E-03 (-0.3008700E-01) number of electron 319.9999983 magnetization augmentation part 24.2993272 magnetization free energy = -0.499430638368E+03 energy without entropy= -0.499430638335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5361889E-03 (-0.6094925E-03) number of electron 319.9999983 magnetization augmentation part 24.2993635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 1.0884 free energy = -0.499431174557E+03 energy without entropy= -0.499431174522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3820642E-04 (-0.1137012E-04) number of electron 319.9999983 magnetization augmentation part 24.2990456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 1.0024 1.8272 free energy = -0.499431136351E+03 energy without entropy= -0.499431136312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6293343E-05 (-0.6041108E-05) number of electron 319.9999983 magnetization augmentation part 24.2990456 magnetization free energy = -0.499431130057E+03 energy without entropy= -0.499431130013E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6147 2 -41.6147 3 -44.5793 4 -44.5793 5-100.1077 6 -95.9908 7-100.1077 8 -95.9908 9 -79.8826 10 -75.6544 11 -79.8826 12 -75.6544 13 -80.2096 14 -75.2676 15 -80.2096 16 -75.2676 17 -79.4353 18 -76.1343 19 -79.4353 20 -76.1343 21 -79.7790 22 -75.8962 23 -79.7790 24 -75.8962 25 -78.5268 26 -77.0694 27 -78.5268 28 -77.0694 29 -78.3710 30 -76.6160 31 -78.3710 32 -76.6160 33 -77.5017 34 -77.2336 35 -77.5017 36 -77.2336 37 -80.7305 38 -80.7377 39 -80.7305 40 -80.7377 41 -80.6960 42 -80.5035 43 -80.6960 44 -80.5035 45 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78694.93435 79010.86857-85572.59186 -397.47602 367.27770 338.57563 Hartree 83443.17839 83759.81932-77808.03727 -199.57232 185.58584 199.14566 E(xc) -1470.67246 -1470.43921 -1473.99602 -0.96919 0.88648 0.90400 Local ************************159014.12947 558.90216 -519.56995 -510.05132 n-local -842.97938 -835.93950 -856.99322 -2.92847 0.88094 1.00617 augment 206.42599 209.55541 220.10590 2.42286 -2.17168 -1.67578 Kinetic 6057.71845 6090.53032 6268.50139 39.90064 -32.80560 -28.42175 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71231 -6.43542 -5.81363 0.06194 -0.20180 0.01597 ------------------------------------------------------------------------------------- Total 3.06830 1.89756 -1.95660 0.34160 -0.11806 -0.50142 in kB 2.64856 1.63798 -1.68894 0.29487 -0.10191 -0.43282 external pressure = 0.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.291E+02 -.538E+02 0.252E+03 -.266E+01 0.530E+01 -.609E+01 0.176E-03 0.108E-03 -.194E-03 -.328E+02 0.223E+02 -.611E+01 0.391E+02 -.251E+02 0.222E+01 -.632E+01 0.272E+01 0.385E+01 -.883E-03 0.548E-04 0.159E-02 ----------------------------------------------------------------------------------------------- -.969E+01 0.476E+02 0.139E+03 0.476E-12 -.298E-12 0.106E-11 0.963E+01 -.475E+02 -.139E+03 0.190E-01 -.168E-01 0.128E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23357 -0.12948 15.12452 0.026045 0.014414 0.008947 3.37166 4.82082 15.12452 0.026045 0.014414 0.008947 6.94917 9.13215 21.23276 -0.018852 0.000798 0.014506 3.34393 4.18185 21.23276 -0.018852 0.000798 0.014506 3.24301 8.17687 19.01524 -0.036027 0.009457 -0.052396 3.82132 1.51492 12.63073 0.031999 0.020238 0.057440 6.84824 3.22657 19.01524 -0.036027 0.009457 -0.052396 0.21609 6.46521 12.63073 0.031999 0.020238 0.057440 0.87894 2.43577 18.78215 0.002140 0.013979 0.006977 6.33939 7.41187 12.30877 -0.054368 0.030780 -0.011313 4.48417 7.38606 18.78215 0.002140 0.013979 0.006977 2.73415 2.46158 12.30877 -0.054368 0.030780 -0.011313 3.33945 8.73560 20.48005 -0.020634 0.026652 -0.007202 3.89744 0.35585 11.77915 0.010588 -0.055058 -0.064351 6.94468 3.78530 20.48005 -0.020634 0.026652 -0.007202 0.29220 5.30615 11.77915 0.010588 -0.055058 -0.064351 3.10286 9.31506 18.13506 0.012957 -0.020072 0.002145 3.56791 0.99894 14.10137 0.002615 0.001567 -0.003422 6.70810 4.36477 18.13506 0.012957 -0.020072 0.002145 -0.03733 5.94923 14.10137 0.002615 0.001567 -0.003422 2.07808 7.26145 18.98538 0.028905 0.019648 -0.020361 5.12697 2.27487 12.70761 0.025581 0.002038 0.000684 5.68331 2.31116 18.98538 0.028905 0.019648 -0.020361 1.52173 7.22517 12.70761 0.025581 0.002038 0.000684 1.14923 0.61000 16.53290 -0.013477 0.010616 -0.006246 5.41078 8.77752 14.22228 -0.006235 -0.001334 -0.019149 4.75447 5.56030 16.53290 -0.013477 0.010616 -0.006246 1.80555 3.82723 14.22228 -0.006235 -0.001334 -0.019149 1.86730 5.23054 16.63890 0.010024 -0.039352 0.000863 4.85800 4.62805 13.83141 0.023302 -0.002810 -0.011486 5.47253 0.28025 16.63890 0.010024 -0.039352 0.000863 1.25277 9.57834 13.83141 0.023302 -0.002810 -0.011486 0.55894 7.72868 15.84406 0.024419 0.040061 0.018187 6.71707 1.89581 14.64380 -0.005546 0.031863 -0.034889 4.16417 2.77839 15.84406 0.024419 0.040061 0.018187 3.11184 6.84610 14.64380 -0.005546 0.031863 -0.034889 1.27065 0.57892 20.64491 0.012290 -0.024263 0.007413 1.26087 7.89483 22.00052 -0.011154 -0.015851 -0.007354 4.87588 5.52921 20.64491 0.012290 -0.024263 0.007413 4.86610 2.94454 22.00052 -0.011154 -0.015851 -0.007354 1.76380 5.49552 20.80305 0.042533 0.012869 -0.009686 1.83094 2.91747 21.97141 0.052762 0.056660 0.084753 5.36903 0.54523 20.80305 0.042533 0.012869 -0.009686 5.43617 7.86777 21.97141 0.052762 0.056660 0.084753 3.44281 5.13123 23.15051 -0.087637 0.081230 -0.023613 3.29531 3.33827 19.42318 0.001712 0.004967 -0.014202 7.04804 0.18094 23.15051 -0.087637 0.081230 -0.023613 6.90054 8.28856 19.42318 0.001712 0.004967 -0.014202 0.93910 1.34640 17.13351 0.010585 -0.009181 0.010637 5.74499 8.25406 13.38189 0.006467 0.016453 0.008732 4.54433 6.29670 17.13351 0.010585 -0.009181 0.010637 2.13975 3.30377 13.38189 0.006467 0.016453 0.008732 1.84409 0.08370 16.97245 0.004108 -0.007167 0.005829 4.72031 9.42979 13.93277 0.009534 0.004476 -0.000078 5.44933 5.03399 16.97245 0.004108 -0.007167 0.005829 1.11508 4.47949 13.93277 0.009534 0.004476 -0.000078 1.11635 4.66047 16.39281 0.002654 -0.037146 -0.020107 5.71185 5.14525 13.89119 0.009238 -0.007781 -0.005954 4.72158 9.61077 16.39281 0.002654 -0.037146 -0.020107 2.10661 0.19496 13.89119 0.009238 -0.007781 -0.005954 1.50639 6.14134 16.49826 -0.013019 0.011056 0.026822 4.97829 3.85534 13.20528 -0.008669 0.009065 0.008622 5.11163 1.19105 16.49826 -0.013019 0.011056 0.026822 1.37306 8.80564 13.20528 -0.008669 0.009065 0.008622 1.44495 7.90537 15.44624 -0.035153 -0.011512 0.016146 6.11933 2.00346 13.79612 0.017361 -0.017451 0.028510 5.05019 2.95508 15.44624 -0.035153 -0.011512 0.016146 2.51409 6.95376 13.79612 0.017361 -0.017451 0.028510 0.19382 7.03623 15.14900 -0.014691 -0.017174 -0.009770 0.34477 2.37121 14.44269 -0.024661 0.000886 0.002018 3.79906 2.08593 15.14900 -0.014691 -0.017174 -0.009770 3.95001 7.32151 14.44269 -0.024661 0.000886 0.002018 1.11449 1.17796 19.85087 -0.019482 -0.011278 -0.004463 1.21794 6.95223 21.68617 0.007729 0.013375 0.014708 4.71973 6.12826 19.85087 -0.019482 -0.011278 -0.004463 4.82317 2.00193 21.68617 0.007729 0.013375 0.014708 2.09750 0.06166 20.44673 -0.021309 -0.007697 0.003811 2.09873 8.19889 21.54880 0.005889 -0.000575 0.031427 5.70274 5.01196 20.44673 -0.021309 -0.007697 0.003811 5.70397 3.24860 21.54880 0.005889 -0.000575 0.031427 0.95892 4.95024 20.57070 -0.019289 0.004843 -0.018158 0.98585 3.21554 21.54111 -0.005712 -0.029478 0.009179 4.56415 -0.00005 20.57070 -0.019289 0.004843 -0.018158 4.59109 8.16584 21.54111 -0.005712 -0.029478 0.009179 1.93879 6.09364 19.99306 -0.027122 0.010053 -0.000825 1.84028 1.96757 21.69831 -0.011407 -0.070399 -0.016573 5.54403 1.14334 19.99306 -0.027122 0.010053 -0.000825 5.44551 6.91787 21.69831 -0.011407 -0.070399 -0.016573 2.65239 5.60119 23.47007 0.065955 -0.019743 -0.027153 2.46694 3.11648 18.93468 0.008183 0.004140 -0.024314 6.25763 0.65089 23.47007 0.065955 -0.019743 -0.027153 6.07218 8.06678 18.93468 0.008183 0.004140 -0.024314 0.11655 -0.41801 23.86200 0.009003 -0.067008 0.048392 0.47628 7.94229 18.93605 -0.010131 0.020149 -0.003685 3.72179 4.53229 23.86200 0.009003 -0.067008 0.048392 4.08151 2.99200 18.93605 -0.010131 0.020149 -0.003685 ----------------------------------------------------------------------------------- total drift: -0.050114 0.021277 -0.017228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7527211566 eV energy without entropy= -504.7527211121 energy(sigma->0) = -504.75272113 d Force = 0.4452310E-03[-0.558E-04, 0.946E-03] d Energy = 0.4743599E-03-0.291E-04 d Force = 0.1695047E+01[ 0.170E+01, 0.169E+01] d Ewald = 0.1695044E+01 0.366E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7972347E-03 (-0.7677518E-01) number of electron 319.9999983 magnetization augmentation part 24.2983542 magnetization free energy = -0.499431933585E+03 energy without entropy= -0.499431933508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1411036E-02 (-0.1597183E-02) number of electron 319.9999983 magnetization augmentation part 24.3002078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 0.9758 free energy = -0.499433344622E+03 energy without entropy= -0.499433344558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1001276E-03 (-0.3461915E-04) number of electron 319.9999983 magnetization augmentation part 24.2989204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 0.9984 1.8505 free energy = -0.499433244494E+03 energy without entropy= -0.499433244420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1162141E-04 (-0.2325421E-04) number of electron 319.9999983 magnetization augmentation part 24.2984894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 2.2910 0.9915 0.9915 free energy = -0.499433232873E+03 energy without entropy= -0.499433232783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7444614E-06 (-0.4491598E-05) number of electron 319.9999983 magnetization augmentation part 24.2984894 magnetization free energy = -0.499433233617E+03 energy without entropy= -0.499433233522E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6144 2 -41.6144 3 -44.5831 4 -44.5831 5-100.1056 6 -95.9888 7-100.1056 8 -95.9888 9 -79.8850 10 -75.6431 11 -79.8850 12 -75.6431 13 -80.1996 14 -75.2616 15 -80.1996 16 -75.2616 17 -79.4402 18 -76.1399 19 -79.4402 20 -76.1399 21 -79.7758 22 -75.8930 23 -79.7758 24 -75.8930 25 -78.5291 26 -77.0644 27 -78.5291 28 -77.0644 29 -78.3694 30 -76.6185 31 -78.3694 32 -76.6185 33 -77.5008 34 -77.2359 35 -77.5008 36 -77.2359 37 -80.7294 38 -80.7441 39 -80.7294 40 -80.7441 41 -80.7034 42 -80.5089 43 -80.7034 44 -80.5089 45 -81.6713 46 -79.9053 47 -81.6713 48 -79.9053 49 -42.4768 50 -39.3627 51 -42.4768 52 -39.3627 53 -42.3162 54 -40.4810 55 -42.3162 56 -40.4810 57 -42.2915 58 -39.8460 59 -42.2915 60 -39.8460 61 -41.7768 62 -39.7376 63 -41.7768 64 -39.7376 65 -41.3255 66 -39.6660 67 -41.3255 68 -39.6660 69 -39.9236 70 -40.9407 71 -39.9236 72 -40.9407 73 -43.7387 74 -44.1995 75 -43.7387 76 -44.1995 77 -44.1229 78 -44.1279 79 -44.1229 80 -44.1279 81 -44.0420 82 -44.0321 83 -44.0420 84 -44.0321 85 -43.4513 86 -44.0400 87 -43.4513 88 -44.0400 89 -45.5462 90 -43.3031 91 -45.5462 92 -43.3031 93 -45.4944 94 -43.2658 95 -45.4944 96 -43.2658 E-fermi : -1.7024 XC(G=0): -4.2358 alpha+bet : -3.1374 Fermi energy: -1.7023635800 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289308 Edisp (eV): -5.32178 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78688.69774 79004.39975-85567.51056 -399.27752 366.71900 339.25816 Hartree 83435.97144 83752.79755-77802.09075 -201.14123 185.47859 199.06429 E(xc) -1470.65879 -1470.42437 -1473.98547 -0.97407 0.88985 0.91010 Local ************************159003.00823 562.28253 -518.85398 -510.37723 n-local -843.07242 -835.96870 -857.07497 -2.89704 0.78423 1.02015 augment 206.41842 209.53520 220.10496 2.42873 -2.17684 -1.69987 Kinetic 6057.71114 6090.24262 6268.53493 39.93440 -32.71220 -28.82425 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71372 -6.44184 -5.81874 0.06029 -0.19830 0.01650 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0.469E-03 -.262E+02 0.484E+02 -.245E+03 0.289E+02 -.536E+02 0.251E+03 -.263E+01 0.528E+01 -.606E+01 -.292E-04 0.127E-03 -.155E-03 -.329E+02 0.224E+02 -.622E+01 0.393E+02 -.251E+02 0.231E+01 -.635E+01 0.272E+01 0.386E+01 0.385E-04 0.141E-03 0.607E-03 -.262E+02 0.484E+02 -.245E+03 0.289E+02 -.536E+02 0.251E+03 -.263E+01 0.528E+01 -.606E+01 -.292E-04 0.127E-03 -.155E-03 -.329E+02 0.224E+02 -.622E+01 0.393E+02 -.251E+02 0.231E+01 -.635E+01 0.272E+01 0.386E+01 0.385E-04 0.141E-03 0.607E-03 ----------------------------------------------------------------------------------------------- -.101E+02 0.476E+02 0.138E+03 -.284E-13 0.284E-12 0.193E-11 0.101E+02 -.476E+02 -.139E+03 -.144E-01 0.129E-01 0.158E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23287 -0.12888 15.12478 0.012741 0.011519 0.005008 3.37237 4.82141 15.12478 0.012741 0.011519 0.005008 6.94787 9.13217 21.23313 -0.008826 -0.001424 0.010789 3.34264 4.18188 21.23313 -0.008826 -0.001424 0.010789 3.24367 8.17804 19.01364 -0.042517 0.002677 0.002743 3.82204 1.51414 12.63107 -0.002666 0.018869 -0.011967 6.84891 3.22775 19.01364 -0.042517 0.002677 0.002743 0.21681 6.46444 12.63107 -0.002666 0.018869 -0.011967 0.87929 2.43586 18.78201 -0.001726 0.030284 0.006987 6.33872 7.41156 12.30823 0.001031 -0.016876 0.007680 4.48453 7.38616 18.78201 -0.001726 0.030284 0.006987 2.73348 2.46127 12.30823 0.001031 -0.016876 0.007680 3.33831 8.73626 20.47993 -0.000846 0.013646 -0.029754 3.89776 0.35416 11.77856 0.004867 0.001788 -0.014921 6.94355 3.78596 20.47993 -0.000846 0.013646 -0.029754 0.29252 5.30445 11.77856 0.004867 0.001788 -0.014921 3.10325 9.31670 18.13501 0.022766 0.000162 -0.023867 3.56804 0.99835 14.10179 0.008951 0.007150 -0.003613 6.70848 4.36640 18.13501 0.022766 0.000162 -0.023867 -0.03719 5.94865 14.10179 0.008951 0.007150 -0.003613 2.07830 7.26379 18.98256 0.018341 -0.007241 -0.020383 5.12803 2.27414 12.70670 -0.003262 -0.010803 0.001454 5.68353 2.31350 18.98256 0.018341 -0.007241 -0.020383 1.52280 7.22444 12.70670 -0.003262 -0.010803 0.001454 1.14793 0.60867 16.53442 -0.005171 0.005313 -0.006042 5.41137 8.77748 14.22120 -0.008076 0.013419 0.004366 4.75317 5.55897 16.53442 -0.005171 0.005313 -0.006042 1.80613 3.82719 14.22120 -0.008076 0.013419 0.004366 1.86591 5.22978 16.63820 0.027472 -0.023364 0.006369 4.85853 4.62729 13.83221 0.022620 0.011072 0.000900 5.47115 0.27949 16.63820 0.027472 -0.023364 0.006369 1.25330 9.57759 13.83221 0.022620 0.011072 0.000900 0.55851 7.72976 15.84409 -0.005160 0.014212 0.011871 6.71708 1.89653 14.64214 0.016071 0.007472 0.022693 4.16375 2.77946 15.84409 -0.005160 0.014212 0.011871 3.11185 6.84683 14.64214 0.016071 0.007472 0.022693 1.27009 0.57720 20.64520 0.012041 -0.017158 0.020917 1.25975 7.89381 22.00193 -0.028765 0.004623 0.015137 4.87532 5.52750 20.64520 0.012041 -0.017158 0.020917 4.86499 2.94351 22.00193 -0.028765 0.004623 0.015137 1.76498 5.49787 20.80250 0.036825 0.021108 -0.025674 1.83007 2.91753 21.97160 0.038282 0.017802 0.061536 5.37022 0.54758 20.80250 0.036825 0.021108 -0.025674 5.43531 7.86782 21.97160 0.038282 0.017802 0.061536 3.44240 5.13131 23.15043 0.014593 -0.015852 0.007183 3.29583 3.33977 19.42257 -0.012963 0.027779 0.024358 7.04764 0.18101 23.15043 0.014593 -0.015852 0.007183 6.90106 8.29007 19.42257 -0.012963 0.027779 0.024358 0.93988 1.34564 17.13472 0.004396 0.000895 0.014858 5.74603 8.25387 13.38179 0.007612 0.009448 -0.008806 4.54511 6.29594 17.13472 0.004396 0.000895 0.014858 2.14080 3.30357 13.38179 0.007612 0.009448 -0.008806 1.84338 0.08269 16.97373 0.000584 -0.006958 -0.000299 4.72081 9.42985 13.93194 0.014034 -0.001076 -0.002244 5.44862 5.03298 16.97373 0.000584 -0.006958 -0.000299 1.11557 4.47956 13.93194 0.014034 -0.001076 -0.002244 1.11638 4.65908 16.39067 -0.012384 -0.040513 -0.026140 5.71261 5.14411 13.89201 0.008442 -0.007042 -0.008195 4.72162 9.60937 16.39067 -0.012384 -0.040513 -0.026140 2.10738 0.19382 13.89201 0.008442 -0.007042 -0.008195 1.50483 6.14095 16.49923 -0.013788 -0.000123 0.025618 4.97802 3.85531 13.20598 -0.004324 -0.004833 -0.004210 5.11007 1.19066 16.49923 -0.013788 -0.000123 0.025618 1.37279 8.80560 13.20598 -0.004324 -0.004833 -0.004210 1.44387 7.90582 15.44583 -0.014147 -0.006009 0.009560 6.12002 2.00301 13.79638 -0.002756 -0.008709 -0.010254 5.04911 2.95553 15.44583 -0.014147 -0.006009 0.009560 2.51479 6.95330 13.79638 -0.002756 -0.008709 -0.010254 0.19330 7.03626 15.14899 -0.009563 -0.004222 0.003433 0.34461 2.37178 14.44162 -0.013720 0.009126 -0.004619 3.79853 2.08596 15.14899 -0.009563 -0.004222 0.003433 3.94985 7.32207 14.44162 -0.013720 0.009126 -0.004619 1.11445 1.17812 19.85296 -0.019109 -0.012457 -0.014174 1.21842 6.95168 21.68736 0.006178 -0.003201 0.006150 4.71969 6.12841 19.85296 -0.019109 -0.012457 -0.014174 4.82366 2.00138 21.68736 0.006178 -0.003201 0.006150 2.09720 0.06023 20.44733 -0.016778 -0.011864 0.000361 2.09802 8.19866 21.55338 0.025115 0.007756 0.013507 5.70243 5.01052 20.44733 -0.016778 -0.011864 0.000361 5.70326 3.24837 21.55338 0.025115 0.007756 0.013507 0.95963 4.95380 20.56982 -0.026018 -0.006077 -0.011884 0.98557 3.21071 21.53628 -0.010530 -0.005540 0.012806 4.56487 0.00351 20.56982 -0.026018 -0.006077 -0.011884 4.59081 8.16101 21.53628 -0.010530 -0.005540 0.012806 1.93909 6.09605 19.99187 -0.021603 0.008171 0.007312 1.84099 1.96605 21.70186 -0.002120 -0.046621 -0.005651 5.54432 1.14575 19.99187 -0.021603 0.008171 0.007312 5.44622 6.91635 21.70186 -0.002120 -0.046621 -0.005651 2.65420 5.60222 23.46826 -0.010827 0.025011 0.007549 2.46756 3.11902 18.93446 -0.002651 -0.005297 -0.038668 6.25943 0.65192 23.46826 -0.010827 0.025011 0.007549 6.07279 8.06931 18.93446 -0.002651 -0.005297 -0.038668 0.11504 -0.41942 23.86340 -0.017595 -0.013231 -0.013440 0.47674 7.94425 18.93669 0.014931 0.007191 -0.026338 3.72027 4.53088 23.86340 -0.017595 -0.013231 -0.013440 4.08197 2.99395 18.93669 0.014931 0.007191 -0.026338 ----------------------------------------------------------------------------------- total drift: -0.029444 0.005106 -0.048795 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7550119587 eV energy without entropy= -504.7550118637 energy(sigma->0) = -504.75501191 d Force = 0.2218645E-02[ 0.935E-03, 0.350E-02] d Energy = 0.2290802E-02-0.722E-04 d Force = 0.7624194E+01[ 0.763E+01, 0.762E+01] d Ewald = 0.7624192E+01 0.199E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002291 1 .order -0.002219 -0.003502 -0.000935 (g-gl).g = 0.101E-01 g.g = 0.944E-02 gl.gl = 0.125E-01 g(Force) = 0.944E-02 g(Stress)= 0.000E+00 ortho =-0.276E-03 gamma = 0.81015 trial = 0.37986 opt step = 0.49342 (harmonic = 0.51830) maximal distance =0.00595512 next E = -504.755154 (d E = -0.00243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4242433E-05 (-0.6855776E-02) number of electron 319.9999983 magnetization augmentation part 24.2985510 magnetization free energy = -0.499433237115E+03 energy without entropy= -0.499433236998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1287163E-03 (-0.1436726E-03) number of electron 319.9999983 magnetization augmentation part 24.2990916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.499433365831E+03 energy without entropy= -0.499433365717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.8313458E-05 (-0.2781742E-05) number of electron 319.9999983 magnetization augmentation part 24.2990916 magnetization free energy = -0.499433357518E+03 energy without entropy= -0.499433357396E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6145 2 -41.6145 3 -44.5843 4 -44.5843 5-100.1056 6 -95.9871 7-100.1056 8 -95.9871 9 -79.8860 10 -75.6399 11 -79.8860 12 -75.6399 13 -80.1972 14 -75.2590 15 -80.1972 16 -75.2590 17 -79.4416 18 -76.1413 19 -79.4416 20 -76.1413 21 -79.7759 22 -75.8920 23 -79.7759 24 -75.8920 25 -78.5300 26 -77.0630 27 -78.5300 28 -77.0630 29 -78.3691 30 -76.6190 31 -78.3691 32 -76.6190 33 -77.5009 34 -77.2361 35 -77.5009 36 -77.2361 37 -80.7293 38 -80.7460 39 -80.7293 40 -80.7460 41 -80.7054 42 -80.5105 43 -80.7054 44 -80.5105 45 -81.6728 46 -79.9064 47 -81.6728 48 -79.9064 49 -42.4785 50 -39.3629 51 -42.4785 52 -39.3629 53 -42.3166 54 -40.4799 55 -42.3166 56 -40.4799 57 -42.2937 58 -39.8463 59 -42.2937 60 -39.8463 61 -41.7759 62 -39.7398 63 -41.7759 64 -39.7398 65 -41.3273 66 -39.6723 67 -41.3273 68 -39.6723 69 -39.9215 70 -40.9425 71 -39.9215 72 -40.9425 73 -43.7401 74 -44.2028 75 -43.7401 76 -44.2028 77 -44.1224 78 -44.1317 79 -44.1224 80 -44.1317 81 -44.0431 82 -44.0317 83 -44.0431 84 -44.0317 85 -43.4518 86 -44.0398 87 -43.4518 88 -44.0398 89 -45.5554 90 -43.3056 91 -45.5554 92 -43.3056 93 -45.4892 94 -43.2695 95 -45.4892 96 -43.2695 E-fermi : -1.7019 XC(G=0): -4.2361 alpha+bet : -3.1374 Fermi energy: -1.7018761287 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5560 2.00000 2 -28.5382 2.00000 3 -26.3803 2.00000 4 -26.3716 2.00000 5 -25.7230 2.00000 6 -25.6318 2.00000 7 -25.5063 2.00000 8 -25.4282 2.00000 9 -25.4176 2.00000 10 -25.1916 2.00000 11 -25.0470 2.00000 12 -25.0058 2.00000 13 -24.6436 2.00000 14 -24.6337 2.00000 15 -24.4137 2.00000 16 -24.3917 2.00000 17 -24.3880 2.00000 18 -24.3698 2.00000 19 -24.3448 2.00000 20 -24.3416 2.00000 21 -24.1656 2.00000 22 -24.0553 2.00000 23 -23.2975 2.00000 24 -23.2747 2.00000 25 -23.1050 2.00000 26 -23.1028 2.00000 27 -22.1209 2.00000 28 -22.1194 2.00000 29 -21.7790 2.00000 30 -21.7725 2.00000 31 -21.5881 2.00000 32 -21.5093 2.00000 33 -21.2799 2.00000 34 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2.00000 85 -9.1380 2.00000 86 -8.8663 2.00000 87 -8.6936 2.00000 88 -8.6922 2.00000 89 -8.5128 2.00000 90 -8.4996 2.00000 91 -8.4721 2.00000 92 -8.3494 2.00000 93 -8.3477 2.00000 94 -8.3291 2.00000 95 -8.2005 2.00000 96 -8.1247 2.00000 97 -8.0794 2.00000 98 -8.0290 2.00000 99 -7.9851 2.00000 100 -7.9761 2.00000 101 -7.9025 2.00000 102 -7.8980 2.00000 103 -7.8955 2.00000 104 -7.8381 2.00000 105 -7.8233 2.00000 106 -7.7681 2.00000 107 -7.7559 2.00000 108 -7.7486 2.00000 109 -7.7192 2.00000 110 -7.5007 2.00000 111 -7.4968 2.00000 112 -7.4504 2.00000 113 -7.4144 2.00000 114 -7.2955 2.00000 115 -7.1038 2.00000 116 -6.9184 2.00000 117 -6.7685 2.00000 118 -6.7320 2.00000 119 -6.7320 2.00000 120 -6.6901 2.00000 121 -6.6821 2.00000 122 -6.6710 2.00000 123 -6.4552 2.00000 124 -6.4444 2.00000 125 -6.3359 2.00000 126 -6.3044 2.00000 127 -6.2491 2.00000 128 -6.2235 2.00000 129 -6.1974 2.00000 130 -6.0489 2.00000 131 -6.0135 2.00000 132 -5.9917 2.00000 133 -5.3667 2.00000 134 -5.2926 2.00000 135 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209.53111 220.10676 2.43058 -2.17865 -1.70674 Kinetic 6057.69670 6090.14838 6268.53816 39.94330 -32.68818 -28.94230 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71413 -6.44377 -5.82026 0.05980 -0.19724 0.01665 ------------------------------------------------------------------------------------- Total 3.28973 1.61182 -2.13395 0.43295 -0.05864 -0.66389 in kB 2.83970 1.39132 -1.84203 0.37372 -0.05062 -0.57307 external pressure = 0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 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----------------------------------------------------------------------------------- -0.23265 -0.12870 15.12486 0.009267 0.010685 0.003903 3.37258 4.82159 15.12486 0.009267 0.010685 0.003903 6.94748 9.13218 21.23324 -0.006380 -0.002231 0.009603 3.34225 4.18188 21.23324 -0.006380 -0.002231 0.009603 3.24387 8.17839 19.01316 -0.043483 0.000498 0.018943 3.82226 1.51391 12.63117 -0.012165 0.017416 -0.031884 6.84910 3.22810 19.01316 -0.043483 0.000498 0.018943 0.21702 6.46421 12.63117 -0.012165 0.017416 -0.031884 0.87940 2.43589 18.78197 -0.004495 0.034035 0.007125 6.33852 7.41147 12.30807 0.014487 -0.027292 0.011643 4.48464 7.38618 18.78197 -0.004495 0.034035 0.007125 2.73328 2.46117 12.30807 0.014487 -0.027292 0.011643 3.33798 8.73646 20.47990 0.005220 0.010273 -0.034689 3.89785 0.35365 11.77839 0.004052 0.018323 -0.000383 6.94321 3.78616 20.47990 0.005220 0.010273 -0.034689 0.29262 5.30395 11.77839 0.004052 0.018323 -0.000383 3.10336 9.31719 18.13500 0.027351 0.006068 -0.029298 3.56809 0.99818 14.10191 0.010348 0.009127 -0.003448 6.70860 4.36689 18.13500 0.027351 0.006068 -0.029298 -0.03715 5.94847 14.10191 0.010348 0.009127 -0.003448 2.07836 7.26449 18.98172 0.013909 -0.013278 -0.022533 5.12835 2.27392 12.70643 -0.012511 -0.012100 0.001164 5.68360 2.31420 18.98172 0.013909 -0.013278 -0.022533 1.52312 7.22422 12.70643 -0.012511 -0.012100 0.001164 1.14755 0.60828 16.53488 -0.002692 0.003250 -0.003979 5.41154 8.77747 14.22088 -0.010305 0.018316 0.012606 4.75278 5.55857 16.53488 -0.002692 0.003250 -0.003979 1.80631 3.82717 14.22088 -0.010305 0.018316 0.012606 1.86550 5.22956 16.63799 0.033789 -0.019945 0.007224 4.85869 4.62707 13.83245 0.022799 0.014761 0.004937 5.47073 0.27926 16.63799 0.033789 -0.019945 0.007224 1.25345 9.57736 13.83245 0.022799 0.014761 0.004937 0.55839 7.73008 15.84411 -0.012148 0.007120 0.010639 6.71708 1.89675 14.64164 0.021760 0.002840 0.039098 4.16362 2.77979 15.84411 -0.012148 0.007120 0.010639 3.11185 6.84704 14.64164 0.021760 0.002840 0.039098 1.26992 0.57669 20.64529 0.010785 -0.017628 0.025966 1.25942 7.89350 22.00236 -0.035424 0.008436 0.021869 4.87515 5.52699 20.64529 0.010785 -0.017628 0.025966 4.86466 2.94320 22.00236 -0.035424 0.008436 0.021869 1.76534 5.49857 20.80234 0.037778 0.025257 -0.031347 1.82982 2.91755 21.97166 0.034001 0.006803 0.055829 5.37057 0.54828 20.80234 0.037778 0.025257 -0.031347 5.43505 7.86784 21.97166 0.034001 0.006803 0.055829 3.44228 5.13133 23.15040 0.043162 -0.044060 0.015203 3.29598 3.34022 19.42238 -0.015995 0.034348 0.035503 7.04752 0.18103 23.15040 0.043162 -0.044060 0.015203 6.90122 8.29052 19.42238 -0.015995 0.034348 0.035503 0.94011 1.34541 17.13508 0.002806 0.003801 0.015774 5.74634 8.25381 13.38176 0.008237 0.006858 -0.014434 4.54534 6.29571 17.13508 0.002806 0.003801 0.015774 2.14111 3.30351 13.38176 0.008237 0.006858 -0.014434 1.84317 0.08238 16.97411 -0.000250 -0.006944 -0.002491 4.72096 9.42988 13.93169 0.015237 -0.002844 -0.003036 5.44840 5.03268 16.97411 -0.000250 -0.006944 -0.002491 1.11572 4.47958 13.93169 0.015237 -0.002844 -0.003036 1.11639 4.65866 16.39003 -0.016691 -0.041658 -0.027959 5.71284 5.14377 13.89225 0.008317 -0.006892 -0.009084 4.72163 9.60895 16.39003 -0.016691 -0.041658 -0.027959 2.10761 0.19348 13.89225 0.008317 -0.006892 -0.009084 1.50437 6.14083 16.49952 -0.014016 -0.003169 0.025040 4.97794 3.85530 13.20618 -0.002948 -0.009252 -0.008332 5.10960 1.19054 16.49952 -0.014016 -0.003169 0.025040 1.37271 8.80559 13.20618 -0.002948 -0.009252 -0.008332 1.44355 7.90596 15.44571 -0.007954 -0.004810 0.007681 6.12023 2.00287 13.79646 -0.008811 -0.006334 -0.021987 5.04879 2.95566 15.44571 -0.007954 -0.004810 0.007681 2.51500 6.95317 13.79646 -0.008811 -0.006334 -0.021987 0.19314 7.03627 15.14898 -0.008035 -0.000938 0.007016 0.34457 2.37195 14.44130 -0.010385 0.011315 -0.006551 3.79838 2.08597 15.14898 -0.008035 -0.000938 0.007016 3.94980 7.32224 14.44130 -0.010385 0.011315 -0.006551 1.11444 1.17816 19.85359 -0.018792 -0.012888 -0.017243 1.21857 6.95151 21.68772 0.005796 -0.007688 0.003490 4.71968 6.12846 19.85359 -0.018792 -0.012888 -0.017243 4.82380 2.00122 21.68772 0.005796 -0.007688 0.003490 2.09710 0.05980 20.44751 -0.015519 -0.013011 -0.000680 2.09781 8.19860 21.55475 0.030878 0.010097 0.008029 5.70234 5.01009 20.44751 -0.015519 -0.013011 -0.000680 5.70304 3.24830 21.55475 0.030878 0.010097 0.008029 0.95984 4.95487 20.56956 -0.028420 -0.010147 -0.010094 0.98549 3.20927 21.53484 -0.011504 0.001460 0.013884 4.56508 0.00457 20.56956 -0.028420 -0.010147 -0.010094 4.59072 8.15956 21.53484 -0.011504 0.001460 0.013884 1.93917 6.09677 19.99151 -0.019834 0.007319 0.009628 1.84120 1.96560 21.70292 0.000744 -0.039890 -0.002847 5.54441 1.14647 19.99151 -0.019834 0.007319 0.009628 5.44643 6.91590 21.70292 0.000744 -0.039890 -0.002847 2.65474 5.60252 23.46772 -0.033301 0.037962 0.017726 2.46774 3.11978 18.93440 -0.005728 -0.008493 -0.042888 6.25997 0.65223 23.46772 -0.033301 0.037962 0.017726 6.07298 8.07007 18.93440 -0.005728 -0.008493 -0.042888 0.11459 -0.41984 23.86382 -0.024944 0.002224 -0.031464 0.47688 7.94483 18.93689 0.022008 0.002898 -0.032872 3.71982 4.53046 23.86382 -0.024944 0.002224 -0.031464 4.08211 2.99454 18.93689 0.022008 0.002898 -0.032872 ----------------------------------------------------------------------------------- total drift: -0.034198 0.026071 -0.049385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7551882829 eV energy without entropy= -504.7551881613 energy(sigma->0) = -504.75518822 d Force = 0.1745567E-03[ 0.695E-04, 0.280E-03] d Energy = 0.1763242E-03-0.177E-05 d Force = 0.2282034E+01[ 0.228E+01, 0.228E+01] d Ewald = 0.2282035E+01-0.412E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1348187E-02 (-0.3594809E-01) number of electron 319.9999984 magnetization augmentation part 24.2946705 magnetization free energy = -0.499434714018E+03 energy without entropy= -0.499434713868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6201455E-03 (-0.7335515E-03) number of electron 319.9999984 magnetization augmentation part 24.2954412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 1.0169 free energy = -0.499435334164E+03 energy without entropy= -0.499435334026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5257289E-04 (-0.1588092E-04) number of electron 319.9999984 magnetization augmentation part 24.2954474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 1.0442 1.7217 free energy = -0.499435281591E+03 energy without entropy= -0.499435281447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7870509E-05 (-0.8917319E-05) number of electron 319.9999984 magnetization augmentation part 24.2954474 magnetization free energy = -0.499435273720E+03 energy without entropy= -0.499435273571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6125 2 -41.6125 3 -44.5833 4 -44.5833 5-100.1046 6 -95.9870 7-100.1046 8 -95.9870 9 -79.8816 10 -75.6445 11 -79.8816 12 -75.6445 13 -80.2019 14 -75.2547 15 -80.2019 16 -75.2547 17 -79.4367 18 -76.1367 19 -79.4367 20 -76.1367 21 -79.7811 22 -75.8929 23 -79.7811 24 -75.8929 25 -78.5285 26 -77.0607 27 -78.5285 28 -77.0607 29 -78.3652 30 -76.6199 31 -78.3652 32 -76.6199 33 -77.4983 34 -77.2350 35 -77.4983 36 -77.2350 37 -80.7291 38 -80.7466 39 -80.7291 40 -80.7466 41 -80.7109 42 -80.5105 43 -80.7109 44 -80.5105 45 -81.6749 46 -79.9038 47 -81.6749 48 -79.9038 49 -42.4755 50 -39.3582 51 -42.4755 52 -39.3582 53 -42.3121 54 -40.4822 55 -42.3121 56 -40.4822 57 -42.2769 58 -39.8502 59 -42.2769 60 -39.8502 61 -41.7662 62 -39.7394 63 -41.7662 64 -39.7394 65 -41.3279 66 -39.6693 67 -41.3279 68 -39.6693 69 -39.9150 70 -40.9457 71 -39.9150 72 -40.9457 73 -43.7346 74 -44.2025 75 -43.7346 76 -44.2025 77 -44.1255 78 -44.1280 79 -44.1255 80 -44.1280 81 -44.0351 82 -44.0189 83 -44.0351 84 -44.0189 85 -43.4636 86 -44.0253 87 -43.4636 88 -44.0253 89 -45.5450 90 -43.2974 91 -45.5450 92 -43.2974 93 -45.5004 94 -43.2574 95 -45.5004 96 -43.2574 E-fermi : -1.7027 XC(G=0): -4.2281 alpha+bet : -3.1374 Fermi energy: -1.7026603173 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5574 2.00000 2 -28.5397 2.00000 3 -26.3808 2.00000 4 -26.3722 2.00000 5 -25.7208 2.00000 6 -25.6308 2.00000 7 -25.5049 2.00000 8 -25.4252 2.00000 9 -25.4127 2.00000 10 -25.1895 2.00000 11 -25.0430 2.00000 12 -25.0020 2.00000 13 -24.6386 2.00000 14 -24.6277 2.00000 15 -24.4130 2.00000 16 -24.3899 2.00000 17 -24.3852 2.00000 18 -24.3680 2.00000 19 -24.3430 2.00000 20 -24.3414 2.00000 21 -24.1677 2.00000 22 -24.0589 2.00000 23 -23.2942 2.00000 24 -23.2716 2.00000 25 -23.0940 2.00000 26 -23.0921 2.00000 27 -22.1182 2.00000 28 -22.1168 2.00000 29 -21.7786 2.00000 30 -21.7722 2.00000 31 -21.5865 2.00000 32 -21.5077 2.00000 33 -21.2809 2.00000 34 -21.1716 2.00000 35 -20.3296 2.00000 36 -20.2698 2.00000 37 -20.2369 2.00000 38 -20.2042 2.00000 39 -20.0622 2.00000 40 -19.9933 2.00000 41 -14.8708 2.00000 42 -14.4762 2.00000 43 -14.2463 2.00000 44 -14.2246 2.00000 45 -13.8752 2.00000 46 -13.7406 2.00000 47 -13.4772 2.00000 48 -13.1327 2.00000 49 -12.9685 2.00000 50 -12.8872 2.00000 51 -12.8578 2.00000 52 -12.8016 2.00000 53 -12.5754 2.00000 54 -12.5545 2.00000 55 -12.0880 2.00000 56 -11.8631 2.00000 57 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-2.1086 2.00000 159 -1.8985 2.00000 160 -1.8744 2.00000 161 -1.5362 0.00000 162 -0.3852 0.00000 163 -0.0210 0.00000 164 0.3755 0.00000 165 1.0926 0.00000 166 1.2365 0.00000 167 1.4422 0.00000 168 1.8611 0.00000 169 1.9103 0.00000 170 1.9793 0.00000 171 1.9987 0.00000 172 2.1961 0.00000 173 2.4375 0.00000 174 2.5397 0.00000 175 2.6640 0.00000 176 2.7573 0.00000 177 2.8318 0.00000 178 2.9665 0.00000 179 2.9881 0.00000 180 3.0009 0.00000 181 3.0019 0.00000 182 3.1437 0.00000 183 3.1627 0.00000 184 3.2692 0.00000 185 3.3144 0.00000 186 3.4877 0.00000 187 3.5848 0.00000 188 3.6975 0.00000 189 3.7469 0.00000 190 3.8125 0.00000 191 3.8212 0.00000 192 3.9287 0.00000 193 4.1173 0.00000 194 4.1303 0.00000 195 4.1757 0.00000 196 4.2216 0.00000 197 4.3192 0.00000 198 4.4579 0.00000 199 4.5255 0.00000 200 4.6477 0.00000 201 4.7235 0.00000 202 4.9126 0.00000 203 4.9781 0.00000 204 5.0365 0.00000 205 5.2058 0.00000 206 5.2352 0.00000 207 5.2834 0.00000 208 5.3264 0.00000 209 5.3485 0.00000 210 5.3528 0.00000 211 5.4781 0.00000 212 5.4894 0.00000 213 5.5733 0.00000 214 5.6294 0.00000 215 5.6578 0.00000 216 5.6733 0.00000 217 5.7428 0.00000 218 5.7890 0.00000 219 5.8481 0.00000 220 5.8833 0.00000 221 5.9085 0.00000 222 5.9591 0.00000 223 5.9902 0.00000 224 6.0550 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5508 2.00000 2 -28.5419 2.00000 3 -26.3783 2.00000 4 -26.3740 2.00000 5 -25.7032 2.00000 6 -25.6600 2.00000 7 -25.4808 2.00000 8 -25.4432 2.00000 9 -25.3697 2.00000 10 -25.2574 2.00000 11 -25.0392 2.00000 12 -25.0192 2.00000 13 -24.6946 2.00000 14 -24.6801 2.00000 15 -24.4553 2.00000 16 -24.4410 2.00000 17 -24.3835 2.00000 18 -24.3725 2.00000 19 -24.2347 2.00000 20 -24.1984 2.00000 21 -24.1464 2.00000 22 -24.0638 2.00000 23 -23.2891 2.00000 24 -23.2776 2.00000 25 -23.0941 2.00000 26 -23.0932 2.00000 27 -22.1144 2.00000 28 -22.1132 2.00000 29 -21.8115 2.00000 30 -21.8113 2.00000 31 -21.5401 2.00000 32 -21.5001 2.00000 33 -21.2435 2.00000 34 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19.42275 0.001016 0.005951 -0.003238 7.04815 0.18022 23.15065 -0.008992 0.006969 0.005176 6.90118 8.29197 19.42275 0.001016 0.005951 -0.003238 0.94057 1.34509 17.13602 0.001443 0.001826 0.010855 5.74705 8.25384 13.38143 0.002569 0.011649 -0.006587 4.54581 6.29538 17.13602 0.001443 0.001826 0.010855 2.14181 3.30354 13.38143 0.002569 0.011649 -0.006587 1.84279 0.08172 16.97473 -0.005685 -0.003856 -0.008951 4.72151 9.42986 13.93120 0.002337 0.009475 -0.009534 5.44802 5.03201 16.97473 -0.005685 -0.003856 -0.008951 1.11628 4.47956 13.93120 0.002337 0.009475 -0.009534 1.11608 4.65712 16.38836 0.019051 -0.012491 -0.017456 5.71340 5.14304 13.89250 0.024389 0.003069 -0.009187 4.72132 9.60741 16.38836 0.019051 -0.012491 -0.017456 2.10817 0.19275 13.89250 0.024389 0.003069 -0.009187 1.50328 6.14057 16.50052 -0.003656 -0.030808 0.026343 4.97775 3.85510 13.20638 -0.000613 -0.003391 -0.004480 5.10852 1.19027 16.50052 -0.003656 -0.030808 0.026343 1.37251 8.80540 13.20638 -0.000613 -0.003391 -0.004480 1.44283 7.90610 15.44565 0.002080 -0.002354 0.005251 6.12043 2.00251 13.79618 -0.006223 -0.006036 -0.016304 5.04807 2.95581 15.44565 0.002080 -0.002354 0.005251 2.51519 6.95281 13.79618 -0.006223 -0.006036 -0.016304 0.19271 7.03626 15.14911 -0.005487 0.004665 0.011912 0.34428 2.37246 14.44061 0.007344 0.020154 -0.009691 3.79794 2.08597 15.14911 -0.005487 0.004665 0.011912 3.94952 7.32276 14.44061 0.007344 0.020154 -0.009691 1.11405 1.17800 19.85436 -0.013966 -0.025489 -0.002963 1.21893 6.95108 21.68842 0.003639 -0.004325 0.002754 4.71929 6.12829 19.85436 -0.013966 -0.025489 -0.002963 4.82417 2.00078 21.68842 0.003639 -0.004325 0.002754 2.09664 0.05880 20.44781 -0.002552 -0.019966 -0.004960 2.09804 8.19867 21.55731 0.000408 0.002250 0.019282 5.70188 5.00909 20.44781 -0.002552 -0.019966 -0.004960 5.70327 3.24838 21.55731 0.000408 0.002250 0.019282 0.95967 4.95653 20.56890 0.008406 0.009264 0.002031 0.98512 3.20676 21.53257 0.024880 0.002746 0.035503 4.56490 0.00624 20.56890 0.008406 0.009264 0.002031 4.59035 8.15706 21.53257 0.024880 0.002746 0.035503 1.93894 6.09817 19.99108 -0.010640 0.016561 -0.007811 1.84158 1.96403 21.70472 0.007173 0.014732 0.013967 5.54418 1.14788 19.99108 -0.010640 0.016561 -0.007811 5.44682 6.91432 21.70472 0.007173 0.014732 0.013967 2.65504 5.60380 23.46712 0.007718 0.013085 0.003659 2.46795 3.12094 18.93345 0.007731 -0.002931 -0.029754 6.26027 0.65351 23.46712 0.007718 0.013085 0.003659 6.07319 8.07124 18.93345 0.007731 -0.002931 -0.029754 0.11331 -0.42053 23.86395 -0.016603 -0.018995 -0.005715 0.47755 7.94591 18.93659 -0.009370 0.018478 -0.010279 3.71854 4.52977 23.86395 -0.016603 -0.018995 -0.005715 4.08278 2.99562 18.93659 -0.009370 0.018478 -0.010279 ----------------------------------------------------------------------------------- total drift: -0.043902 0.040076 -0.014890 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7566449686 eV energy without entropy= -504.7566448191 energy(sigma->0) = -504.75664489 d Force = 0.1379461E-02[ 0.564E-03, 0.220E-02] d Energy = 0.1456686E-02-0.772E-04 d Force = 0.7189277E+01[ 0.719E+01, 0.719E+01] d Ewald = 0.7189280E+01-0.316E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001457 1 .order -0.001379 -0.002195 -0.000564 (g-gl).g = 0.467E-02 g.g = 0.515E-02 gl.gl = 0.944E-02 g(Force) = 0.515E-02 g(Stress)= 0.000E+00 ortho = 0.612E-03 gamma = 0.49431 trial = 0.40257 opt step = 0.50513 (harmonic = 0.54168) maximal distance =0.00320922 next E = -504.756718 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1985620E-03 (-0.2356970E-02) number of electron 319.9999984 magnetization augmentation part 24.2943706 magnetization free energy = -0.499435480153E+03 energy without entropy= -0.499435479997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4131803E-04 (-0.4869658E-04) number of electron 319.9999984 magnetization augmentation part 24.2945584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 1.0396 free energy = -0.499435521471E+03 energy without entropy= -0.499435521316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2997422E-05 (-0.1159553E-05) number of electron 319.9999984 magnetization augmentation part 24.2945584 magnetization free energy = -0.499435518474E+03 energy without entropy= -0.499435518314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6116 2 -41.6116 3 -44.5833 4 -44.5833 5-100.1048 6 -95.9865 7-100.1048 8 -95.9865 9 -79.8793 10 -75.6442 11 -79.8793 12 -75.6442 13 -80.2022 14 -75.2554 15 -80.2022 16 -75.2554 17 -79.4366 18 -76.1349 19 -79.4366 20 -76.1349 21 -79.7828 22 -75.8928 23 -79.7828 24 -75.8928 25 -78.5277 26 -77.0592 27 -78.5277 28 -77.0592 29 -78.3640 30 -76.6194 31 -78.3640 32 -76.6194 33 -77.4980 34 -77.2338 35 -77.4980 36 -77.2338 37 -80.7299 38 -80.7488 39 -80.7299 40 -80.7488 41 -80.7120 42 -80.5119 43 -80.7120 44 -80.5119 45 -81.6756 46 -79.9035 47 -81.6756 48 -79.9035 49 -42.4742 50 -39.3568 51 -42.4742 52 -39.3568 53 -42.3105 54 -40.4827 55 -42.3105 56 -40.4827 57 -42.2725 58 -39.8513 59 -42.2725 60 -39.8513 61 -41.7629 62 -39.7389 63 -41.7629 64 -39.7389 65 -41.3276 66 -39.6683 67 -41.3276 68 -39.6683 69 -39.9127 70 -40.9464 71 -39.9127 72 -40.9464 73 -43.7326 74 -44.2032 75 -43.7326 76 -44.2032 77 -44.1269 78 -44.1267 79 -44.1269 80 -44.1267 81 -44.0325 82 -44.0157 83 -44.0325 84 -44.0157 85 -43.4675 86 -44.0218 87 -43.4675 88 -44.0218 89 -45.5422 90 -43.2951 91 -45.5422 92 -43.2951 93 -45.5037 94 -43.2540 95 -45.5037 96 -43.2540 E-fermi : -1.7031 XC(G=0): -4.2249 alpha+bet : -3.1374 Fermi energy: 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200 4.6477 0.00000 201 4.7252 0.00000 202 4.9171 0.00000 203 4.9776 0.00000 204 5.0391 0.00000 205 5.2055 0.00000 206 5.2346 0.00000 207 5.2831 0.00000 208 5.3273 0.00000 209 5.3524 0.00000 210 5.3555 0.00000 211 5.4782 0.00000 212 5.4919 0.00000 213 5.5730 0.00000 214 5.6300 0.00000 215 5.6611 0.00000 216 5.6742 0.00000 217 5.7448 0.00000 218 5.7918 0.00000 219 5.8447 0.00000 220 5.8841 0.00000 221 5.9082 0.00000 222 5.9627 0.00000 223 5.9921 0.00000 224 6.0553 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5513 2.00000 2 -28.5424 2.00000 3 -26.3786 2.00000 4 -26.3743 2.00000 5 -25.7032 2.00000 6 -25.6602 2.00000 7 -25.4807 2.00000 8 -25.4430 2.00000 9 -25.3692 2.00000 10 -25.2572 2.00000 11 -25.0387 2.00000 12 -25.0187 2.00000 13 -24.6935 2.00000 14 -24.6789 2.00000 15 -24.4550 2.00000 16 -24.4406 2.00000 17 -24.3827 2.00000 18 -24.3718 2.00000 19 -24.2345 2.00000 20 -24.1980 2.00000 21 -24.1469 2.00000 22 -24.0643 2.00000 23 -23.2879 2.00000 24 -23.2765 2.00000 25 -23.0910 2.00000 26 -23.0901 2.00000 27 -22.1135 2.00000 28 -22.1124 2.00000 29 -21.8108 2.00000 30 -21.8107 2.00000 31 -21.5392 2.00000 32 -21.4992 2.00000 33 -21.2434 2.00000 34 -21.1923 2.00000 35 -20.3094 2.00000 36 -20.2750 2.00000 37 -20.2428 2.00000 38 -20.2309 2.00000 39 -20.0378 2.00000 40 -20.0035 2.00000 41 -14.8496 2.00000 42 -14.6760 2.00000 43 -14.2424 2.00000 44 -14.2311 2.00000 45 -13.8762 2.00000 46 -13.7932 2.00000 47 -13.3294 2.00000 48 -13.2921 2.00000 49 -13.1100 2.00000 50 -13.0240 2.00000 51 -12.7732 2.00000 52 -12.7445 2.00000 53 -12.5494 2.00000 54 -12.4895 2.00000 55 -11.9977 2.00000 56 -11.9337 2.00000 57 -11.6027 2.00000 58 -11.5198 2.00000 59 -11.4940 2.00000 60 -11.3015 2.00000 61 -11.2621 2.00000 62 -11.2396 2.00000 63 -10.9500 2.00000 64 -10.8245 2.00000 65 -10.7889 2.00000 66 -10.7428 2.00000 67 -10.6905 2.00000 68 -10.6260 2.00000 69 -10.5906 2.00000 70 -10.5018 2.00000 71 -10.2813 2.00000 72 -10.2111 2.00000 73 -10.1162 2.00000 74 -10.0544 2.00000 75 -10.0302 2.00000 76 -9.9764 2.00000 77 -9.9605 2.00000 78 -9.9449 2.00000 79 -9.7282 2.00000 80 -9.7117 2.00000 81 -9.6794 2.00000 82 -9.5779 2.00000 83 -9.5211 2.00000 84 -9.4174 2.00000 85 -9.0857 2.00000 86 -8.8618 2.00000 87 -8.7946 2.00000 88 -8.7182 2.00000 89 -8.5633 2.00000 90 -8.5225 2.00000 91 -8.4059 2.00000 92 -8.3764 2.00000 93 -8.3241 2.00000 94 -8.2877 2.00000 95 -8.2130 2.00000 96 -8.1212 2.00000 97 -8.0720 2.00000 98 -8.0667 2.00000 99 -8.0443 2.00000 100 -8.0259 2.00000 101 -8.0048 2.00000 102 -7.9697 2.00000 103 -7.9323 2.00000 104 -7.8180 2.00000 105 -7.8166 2.00000 106 -7.7698 2.00000 107 -7.7104 2.00000 108 -7.6979 2.00000 109 -7.6629 2.00000 110 -7.4948 2.00000 111 -7.4689 2.00000 112 -7.4632 2.00000 113 -7.4274 2.00000 114 -7.4131 2.00000 115 -7.0487 2.00000 116 -7.0037 2.00000 117 -6.7933 2.00000 118 -6.7850 2.00000 119 -6.7192 2.00000 120 -6.7076 2.00000 121 -6.6444 2.00000 122 -6.5882 2.00000 123 -6.4115 2.00000 124 -6.3766 2.00000 125 -6.3369 2.00000 126 -6.3195 2.00000 127 -6.2412 2.00000 128 -6.2216 2.00000 129 -6.1966 2.00000 130 -6.1409 2.00000 131 -6.1001 2.00000 132 -6.0635 2.00000 133 -5.3560 2.00000 134 -5.3209 2.00000 135 -5.2777 2.00000 136 -5.1873 2.00000 137 -4.9853 2.00000 138 -4.9479 2.00000 139 -4.7764 2.00000 140 -4.7399 2.00000 141 -4.4567 2.00000 142 -4.4532 2.00000 143 -4.3273 2.00000 144 -4.2675 2.00000 145 -4.2293 2.00000 146 -4.1920 2.00000 147 -3.8979 2.00000 148 -3.8931 2.00000 149 -3.7350 2.00000 150 -3.7219 2.00000 151 -3.6585 2.00000 152 -3.6563 2.00000 153 -3.4720 2.00000 154 -3.4108 2.00000 155 -2.3916 2.00000 156 -2.3638 2.00000 157 -2.1800 2.00000 158 -2.1308 2.00000 159 -1.8984 2.00000 160 -1.8869 2.00000 161 -1.1881 0.00000 162 -0.4758 0.00000 163 0.3148 0.00000 164 0.3215 0.00000 165 0.8318 0.00000 166 1.0715 0.00000 167 1.5417 0.00000 168 1.6001 0.00000 169 1.7481 0.00000 170 1.8832 0.00000 171 2.1801 0.00000 172 2.3508 0.00000 173 2.4458 0.00000 174 2.4849 0.00000 175 2.5942 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----------------------------------------------------------------------------------- total drift: -0.036874 0.037067 -0.013219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7567713476 eV energy without entropy= -504.7567711877 energy(sigma->0) = -504.75677127 d Force = 0.1118937E-03[ 0.802E-04, 0.144E-03] d Energy = 0.1263789E-03-0.145E-04 d Force = 0.1832032E+01[ 0.183E+01, 0.183E+01] d Ewald = 0.1832031E+01 0.981E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6069968E-04 (-0.9298555E-02) number of electron 319.9999985 magnetization augmentation part 24.2924758 magnetization free energy = -0.499435582171E+03 energy without entropy= -0.499435581996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1572892E-03 (-0.1877745E-03) number of electron 319.9999985 magnetization augmentation part 24.2928559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 1.0234 free energy = -0.499435739460E+03 energy without entropy= -0.499435739292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1353651E-04 (-0.4193224E-05) number of electron 319.9999985 magnetization augmentation part 24.2928587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 1.0402 1.7313 free energy = -0.499435725923E+03 energy without entropy= -0.499435725751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1743188E-05 (-0.2223125E-05) number of electron 319.9999985 magnetization augmentation part 24.2928587 magnetization free energy = -0.499435724180E+03 energy without entropy= -0.499435724004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6099 2 -41.6099 3 -44.5826 4 -44.5826 5-100.1042 6 -95.9863 7-100.1042 8 -95.9863 9 -79.8771 10 -75.6466 11 -79.8771 12 -75.6466 13 -80.2046 14 -75.2536 15 -80.2046 16 -75.2536 17 -79.4340 18 -76.1326 19 -79.4340 20 -76.1326 21 -79.7853 22 -75.8933 23 -79.7853 24 -75.8933 25 -78.5262 26 -77.0579 27 -78.5262 28 -77.0579 29 -78.3612 30 -76.6198 31 -78.3612 32 -76.6198 33 -77.4961 34 -77.2328 35 -77.4961 36 -77.2328 37 -80.7298 38 -80.7491 39 -80.7298 40 -80.7491 41 -80.7150 42 -80.5117 43 -80.7150 44 -80.5117 45 -81.6765 46 -79.9019 47 -81.6765 48 -79.9019 49 -42.4718 50 -39.3548 51 -42.4718 52 -39.3548 53 -42.3073 54 -40.4835 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-.211E-03 0.606E-03 ----------------------------------------------------------------------------------------------- -.105E+02 0.474E+02 0.139E+03 0.142E-13 -.671E-12 0.133E-11 0.105E+02 -.474E+02 -.139E+03 -.102E-01 -.644E-02 0.153E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23168 -0.12779 15.12525 -0.000187 0.009417 0.001754 3.37355 4.82251 15.12525 -0.000187 0.009417 0.001754 6.94607 9.13212 21.23390 0.003702 -0.002535 0.008480 3.34083 4.18183 21.23390 0.003702 -0.002535 0.008480 3.24299 8.17950 19.01233 0.039923 0.039760 -0.027312 3.82250 1.51379 12.63039 0.001061 -0.042627 -0.015822 6.84823 3.22920 19.01233 0.039923 0.039760 -0.027312 0.21727 6.46409 12.63039 0.001061 -0.042627 -0.015822 0.87958 2.43714 18.78209 -0.015246 0.034960 0.018971 6.33839 7.41025 12.30797 0.002582 -0.006339 0.005561 4.48482 7.38744 18.78209 -0.015246 0.034960 0.018971 2.73316 2.45995 12.30797 0.002582 -0.006339 0.005561 3.33711 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-0.011308 0.19238 7.03626 15.14921 -0.003770 0.009186 0.016096 0.34407 2.37286 14.44009 0.020772 0.027073 -0.011682 3.79762 2.08597 15.14921 -0.003770 0.009186 0.016096 3.94930 7.32315 14.44009 0.020772 0.027073 -0.011682 1.11376 1.17787 19.85494 -0.010426 -0.034664 0.007626 1.21921 6.95074 21.68895 0.001666 -0.000830 0.002968 4.71899 6.12816 19.85494 -0.010426 -0.034664 0.007626 4.82445 2.00045 21.68895 0.001666 -0.000830 0.002968 2.09629 0.05803 20.44804 0.006810 -0.025082 -0.007762 2.09821 8.19873 21.55926 -0.023123 -0.003243 0.028285 5.70152 5.00832 20.44804 0.006810 -0.025082 -0.007762 5.70345 3.24844 21.55926 -0.023123 -0.003243 0.028285 0.95953 4.95781 20.56840 0.035946 0.023955 0.011210 0.98483 3.20485 21.53084 0.052987 0.004117 0.052730 4.56476 0.00751 20.56840 0.035946 0.023955 0.011210 4.59007 8.15515 21.53084 0.052987 0.004117 0.052730 1.93876 6.09925 19.99074 -0.003621 0.023717 -0.020761 1.84188 1.96283 21.70610 0.012019 0.056589 0.027102 5.54400 1.14895 19.99074 -0.003621 0.023717 -0.020761 5.44711 6.91312 21.70610 0.012019 0.056589 0.027102 2.65527 5.60478 23.46665 0.039057 -0.005974 -0.006466 2.46811 3.12183 18.93273 0.017722 0.001666 -0.019589 6.26050 0.65448 23.46665 0.039057 -0.005974 -0.006466 6.07335 8.07213 18.93273 0.017722 0.001666 -0.019589 0.11233 -0.42106 23.86404 -0.010353 -0.035281 0.014371 0.47806 7.94674 18.93636 -0.033848 0.030733 0.007217 3.71757 4.52924 23.86404 -0.010353 -0.035281 0.014371 4.08329 2.99644 18.93636 -0.033848 0.030733 0.007217 ----------------------------------------------------------------------------------- total drift: -0.043241 0.033208 -0.014115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7567387297 eV energy without entropy= -504.7567385534 energy(sigma->0) = -504.75673864 d Force =-0.4156919E-04[-0.243E-03, 0.160E-03] d Energy =-0.3261788E-04-0.895E-05 d Force = 0.3664577E+01[ 0.366E+01, 0.366E+01] d Ewald = 0.3664577E+01-0.241E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1335655E-03 (-0.3403862E-02) number of electron 319.9999984 magnetization augmentation part 24.2940482 magnetization free energy = -0.499435592358E+03 energy without entropy= -0.499435592186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6028557E-04 (-0.7035023E-04) number of electron 319.9999984 magnetization augmentation part 24.2938547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 0.9945 free energy = -0.499435652643E+03 energy without entropy= -0.499435652463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5564732E-05 (-0.1310910E-05) number of electron 319.9999984 magnetization augmentation part 24.2938547 magnetization free energy = -0.499435647079E+03 energy without entropy= -0.499435646896E+03 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----------------------------------------------------------------------------------------------- -.105E+02 0.474E+02 0.139E+03 -.320E-12 0.892E-12 -.637E-11 0.104E+02 -.474E+02 -.139E+03 0.604E-01 0.134E-01 0.192E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23185 -0.12795 15.12518 0.001099 0.009430 0.002193 3.37338 4.82235 15.12518 0.001099 0.009430 0.002193 6.94631 9.13213 21.23379 0.002580 -0.002441 0.008506 3.34108 4.18184 21.23379 0.002580 -0.002441 0.008506 3.24315 8.17930 19.01248 0.026164 0.033755 -0.021604 3.82246 1.51381 12.63052 -0.001058 -0.033303 -0.018673 6.84838 3.22901 19.01248 0.026164 0.033755 -0.021604 0.21723 6.46411 12.63052 -0.001058 -0.033303 -0.018673 0.87955 2.43692 18.78207 -0.012803 0.035001 0.017677 6.33841 7.41046 12.30799 0.004709 -0.010523 0.007024 4.48478 7.38722 18.78207 -0.012803 0.035001 0.017677 2.73318 2.46017 12.30799 0.004709 -0.010523 0.007024 3.33726 8.73725 20.47882 0.011761 0.010992 -0.008798 3.89821 0.35288 11.77792 -0.000067 0.036946 0.014706 6.94249 3.78696 20.47882 0.011761 0.010992 -0.008798 0.29297 5.30317 11.77792 -0.000067 0.036946 0.014706 3.10443 9.31860 18.13413 0.020836 -0.008489 -0.012728 3.56848 0.99799 14.10213 0.015339 0.018283 -0.016278 6.70966 4.36831 18.13413 0.020836 -0.008489 -0.012728 -0.03675 5.94829 14.10213 0.015339 0.018283 -0.016278 2.07893 7.26590 18.97893 -0.032747 -0.037648 -0.019025 5.12881 2.27302 12.70576 -0.013664 0.000012 -0.000729 5.68416 2.31561 18.97893 -0.032747 -0.037648 -0.019025 1.52358 7.22331 12.70576 -0.013664 0.000012 -0.000729 1.14648 0.60735 16.53592 0.011353 0.003150 0.013640 5.41169 8.77796 14.22041 0.022129 -0.008174 0.009847 4.75171 5.55765 16.53592 0.011353 0.003150 0.013640 1.80646 3.82766 14.22041 0.022129 -0.008174 0.009847 1.86540 5.22841 16.63766 -0.033762 -0.019033 -0.013115 4.85973 4.62691 13.83321 -0.000185 -0.012295 -0.006885 5.47063 0.27812 16.63766 -0.033762 -0.019033 -0.013115 1.25450 9.57720 13.83321 -0.000185 -0.012295 -0.006885 0.55772 7.73110 15.84444 -0.027699 -0.015559 0.005355 6.71771 1.89738 14.64148 -0.007783 -0.010564 0.033443 4.16296 2.78081 15.84444 -0.027699 -0.015559 0.005355 3.11247 6.84768 14.64148 -0.007783 -0.010564 0.033443 1.26980 0.57488 20.64624 -0.015968 0.028908 0.005495 1.25757 7.89295 22.00405 0.015266 0.014595 -0.000059 4.87503 5.52518 20.64624 -0.015968 0.028908 0.005495 4.86280 2.94266 22.00405 0.015266 0.014595 -0.000059 1.76731 5.50108 20.80103 -0.047908 -0.029667 -0.020553 1.83012 2.91778 21.97338 -0.037709 -0.070236 -0.005409 5.37255 0.55078 20.80103 -0.047908 -0.029667 -0.020553 5.43536 7.86808 21.97338 -0.037709 -0.070236 -0.005409 3.44320 5.13014 23.15077 -0.031264 0.029964 0.000795 3.29593 3.34234 19.42291 0.009282 -0.004840 -0.020434 7.04843 0.17985 23.15077 -0.031264 0.029964 0.000795 6.90116 8.29264 19.42291 0.009282 -0.004840 -0.020434 0.94078 1.34494 17.13646 0.000607 0.000828 0.008724 5.74737 8.25385 13.38128 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0.19251 7.03626 15.14917 -0.004555 0.007431 0.014477 0.34415 2.37270 14.44030 0.015445 0.024475 -0.010904 3.79775 2.08597 15.14917 -0.004555 0.007431 0.014477 3.94939 7.32299 14.44030 0.015445 0.024475 -0.010904 1.11388 1.17792 19.85470 -0.011988 -0.031079 0.003283 1.21910 6.95088 21.68873 0.002249 -0.002152 0.003138 4.71911 6.12821 19.85470 -0.011988 -0.031079 0.003283 4.82434 2.00058 21.68873 0.002249 -0.002152 0.003138 2.09643 0.05834 20.44795 0.002916 -0.023190 -0.006550 2.09814 8.19871 21.55848 -0.013913 -0.000997 0.024926 5.70167 5.00863 20.44795 0.002916 -0.023190 -0.006550 5.70338 3.24841 21.55848 -0.013913 -0.000997 0.024926 0.95958 4.95730 20.56861 0.025097 0.018393 0.007357 0.98495 3.20562 21.53154 0.041818 0.003230 0.045870 4.56482 0.00700 20.56861 0.025097 0.018393 0.007357 4.59018 8.15592 21.53154 0.041818 0.003230 0.045870 1.93883 6.09881 19.99088 -0.006366 0.020783 -0.015673 1.84176 1.96331 21.70554 0.010187 0.039825 0.022285 5.54407 1.14852 19.99088 -0.006366 0.020783 -0.015673 5.44700 6.91361 21.70554 0.010187 0.039825 0.022285 2.65518 5.60438 23.46684 0.026835 0.001627 -0.002455 2.46805 3.12148 18.93302 0.013545 0.000140 -0.023923 6.26041 0.65409 23.46684 0.026835 0.001627 -0.002455 6.07328 8.07177 18.93302 0.013545 0.000140 -0.023923 0.11273 -0.42085 23.86400 -0.013095 -0.029069 0.006515 0.47785 7.94640 18.93645 -0.024312 0.026284 0.000072 3.71796 4.52945 23.86400 -0.013095 -0.029069 0.006515 4.08309 2.99611 18.93645 -0.024312 0.026284 0.000072 ----------------------------------------------------------------------------------- total drift: -0.038946 0.035645 -0.015261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7568055786 eV energy without entropy= -504.7568053958 energy(sigma->0) = -504.75680549 d Force = 0.7420968E-04[ 0.163E-05, 0.147E-03] d Energy = 0.6684895E-04 0.736E-05 d Force =-0.2209641E+01[-0.221E+01,-0.221E+01] d Ewald =-0.2209641E+01 0.772E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1480480E-02 (-0.2665972E-01) number of electron 319.9999985 magnetization augmentation part 24.2937275 magnetization free energy = -0.499437133123E+03 energy without entropy= -0.499437132961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5021773E-03 (-0.5596954E-03) number of electron 319.9999985 magnetization augmentation part 24.2934713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 1.0474 free energy = -0.499437635301E+03 energy without entropy= -0.499437635134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3229292E-04 (-0.1047279E-04) number of electron 319.9999985 magnetization augmentation part 24.2935928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 1.0549 1.7809 free energy = -0.499437603008E+03 energy without entropy= -0.499437602833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4136920E-05 (-0.5940540E-05) number of electron 319.9999985 magnetization augmentation part 24.2935928 magnetization free energy = -0.499437598871E+03 energy without entropy= -0.499437598690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6076 2 -41.6076 3 -44.5842 4 -44.5842 5-100.1009 6 -95.9846 7-100.1009 8 -95.9846 9 -79.8744 10 -75.6450 11 -79.8744 12 -75.6450 13 -80.2019 14 -75.2593 15 -80.2019 16 -75.2593 17 -79.4342 18 -76.1292 19 -79.4342 20 -76.1292 21 -79.7777 22 -75.8904 23 -79.7777 24 -75.8904 25 -78.5255 26 -77.0561 27 -78.5255 28 -77.0561 29 -78.3595 30 -76.6186 31 -78.3595 32 -76.6186 33 -77.4924 34 -77.2298 35 -77.4924 36 -77.2298 37 -80.7274 38 -80.7516 39 -80.7274 40 -80.7516 41 -80.7162 42 -80.5158 43 -80.7162 44 -80.5158 45 -81.6785 46 -79.9000 47 -81.6785 48 -79.9000 49 -42.4704 50 -39.3529 51 -42.4704 52 -39.3529 53 -42.3087 54 -40.4783 55 -42.3087 56 -40.4783 57 -42.2667 58 -39.8478 59 -42.2667 60 -39.8478 61 -41.7587 62 -39.7385 63 -41.7587 64 -39.7385 65 -41.3200 66 -39.6588 67 -41.3200 68 -39.6588 69 -39.9071 70 -40.9396 71 -39.9071 72 -40.9396 73 -43.7312 74 -44.2018 75 -43.7312 76 -44.2018 77 -44.1207 78 -44.1300 79 -44.1207 80 -44.1300 81 -44.0371 82 -44.0159 83 -44.0371 84 -44.0159 85 -43.4707 86 -44.0269 87 -43.4707 88 -44.0269 89 -45.5440 90 -43.2864 91 -45.5440 92 -43.2864 93 -45.5065 94 -43.2473 95 -45.5065 96 -43.2473 E-fermi : -1.7053 XC(G=0): -4.2242 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289322 Edisp (eV): -5.32052 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78670.53761 78989.18116-85550.84453 -400.02309 368.05650 339.77553 Hartree 83421.04581 83738.50890-77788.13453 -202.05026 185.98134 197.98735 E(xc) -1470.57270 -1470.33207 -1473.89227 -0.97853 0.90220 0.91835 Local ************************158972.55833 564.02988 -520.61305 -509.29932 n-local -842.79718 -835.70136 -856.89677 -2.87551 0.83273 1.06371 augment 206.43420 209.49283 220.05870 2.42548 -2.18371 -1.73654 Kinetic 6057.76734 6089.45683 6267.81367 39.82771 -32.95193 -29.48261 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71712 -6.45336 -5.82687 0.05887 -0.19028 0.01527 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0.654E-03 -.259E+02 0.485E+02 -.245E+03 0.284E+02 -.538E+02 0.252E+03 -.260E+01 0.530E+01 -.607E+01 0.170E-03 0.321E-04 -.609E-04 -.327E+02 0.223E+02 -.640E+01 0.390E+02 -.250E+02 0.253E+01 -.631E+01 0.271E+01 0.384E+01 0.678E-04 -.177E-03 0.618E-03 -.259E+02 0.485E+02 -.245E+03 0.284E+02 -.538E+02 0.252E+03 -.260E+01 0.530E+01 -.607E+01 0.170E-03 0.321E-04 -.609E-04 -.327E+02 0.223E+02 -.640E+01 0.390E+02 -.250E+02 0.253E+01 -.631E+01 0.271E+01 0.384E+01 0.678E-04 -.177E-03 0.618E-03 ----------------------------------------------------------------------------------------------- -.102E+02 0.475E+02 0.139E+03 0.234E-12 0.192E-12 0.189E-11 0.101E+02 -.474E+02 -.139E+03 -.735E-02 -.773E-02 0.107E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23138 -0.12737 15.12539 -0.000860 0.007343 0.001023 3.37386 4.82292 15.12539 -0.000860 0.007343 0.001023 6.94568 9.13207 21.23423 0.003905 -0.001401 0.005166 3.34045 4.18178 21.23423 0.003905 -0.001401 0.005166 3.24312 8.18033 19.01176 0.014873 0.003922 -0.011090 3.82256 1.51327 12.62988 0.002420 0.003387 0.025477 6.84835 3.23003 19.01176 0.014873 0.003922 -0.011090 0.21733 6.46356 12.62988 0.002420 0.003387 0.025477 0.87944 2.43804 18.78239 -0.002282 0.020396 0.012305 6.33843 7.40973 12.30804 -0.002681 -0.000753 -0.001051 4.48468 7.38833 18.78239 -0.002282 0.020396 0.012305 2.73319 2.45943 12.30804 -0.002681 -0.000753 -0.001051 3.33702 8.73787 20.47808 0.010898 0.009251 0.001204 3.89841 0.35298 11.77788 -0.000130 -0.002457 -0.014962 6.94226 3.78758 20.47808 0.010898 0.009251 0.001204 0.29318 5.30327 11.77788 -0.000130 -0.002457 -0.014962 3.10535 9.31929 18.13345 0.009007 0.003347 -0.020426 3.56894 0.99816 14.10201 0.013458 0.010747 -0.020682 6.71058 4.36900 18.13345 0.009007 0.003347 -0.020426 -0.03630 5.94845 14.10201 0.013458 0.010747 -0.020682 2.07876 7.26615 18.97705 -0.017917 -0.014647 -0.012411 5.12887 2.27250 12.70537 -0.007483 0.004183 -0.000523 5.68400 2.31586 18.97705 -0.017917 -0.014647 -0.012411 1.52364 7.22280 12.70537 -0.007483 0.004183 -0.000523 1.14603 0.60687 16.53673 0.006688 0.010834 0.013427 5.41211 8.77812 14.22029 0.018911 -0.006785 0.000957 4.75127 5.55717 16.53673 0.006688 0.010834 0.013427 1.80687 3.82782 14.22029 0.018911 -0.006785 0.000957 1.86484 5.22747 16.63728 -0.024593 -0.013741 -0.010640 4.86033 4.62663 13.83354 -0.002222 -0.009931 -0.006457 5.47007 0.27718 16.63728 -0.024593 -0.013741 -0.010640 1.25510 9.57693 13.83354 -0.002222 -0.009931 -0.006457 0.55693 7.73146 15.84471 -0.013979 -0.014967 -0.002723 6.71795 1.89759 14.64189 -0.007150 -0.000276 0.008730 4.16217 2.78116 15.84471 -0.013979 -0.014967 -0.002723 3.11272 6.84788 14.64189 -0.007150 -0.000276 0.008730 1.26949 0.57427 20.64687 -0.008454 0.027176 -0.000045 1.25673 7.89285 22.00502 0.025901 0.001916 -0.004714 4.87472 5.52457 20.64687 -0.008454 0.027176 -0.000045 4.86197 2.94256 22.00502 0.025901 0.001916 -0.004714 1.76774 5.50208 20.79998 -0.042652 -0.027641 -0.002383 1.82974 2.91688 21.97429 -0.037874 -0.052431 -0.010676 5.37297 0.55178 20.79998 -0.042652 -0.027641 -0.002383 5.43497 7.86717 21.97429 -0.037874 -0.052431 -0.010676 3.44326 5.12990 23.15099 -0.026709 0.023752 -0.000351 3.29603 3.34349 19.42292 -0.001752 -0.016716 -0.034287 7.04850 0.17961 23.15099 -0.026709 0.023752 -0.000351 6.90127 8.29378 19.42292 -0.001752 -0.016716 -0.034287 0.94118 1.34468 17.13737 0.000047 -0.000114 0.005909 5.74795 8.25409 13.38097 -0.001635 0.014518 0.003440 4.54641 6.29498 17.13737 0.000047 -0.000114 0.005909 2.14272 3.30380 13.38097 -0.001635 0.014518 0.003440 1.84217 0.08082 16.97536 -0.002877 -0.005924 -0.009589 4.72217 9.43006 13.93038 0.000955 0.012108 -0.007595 5.44741 5.03111 16.97536 -0.002877 -0.005924 -0.009589 1.11694 4.47977 13.93038 0.000955 0.012108 -0.007595 1.11621 4.65513 16.38602 0.029635 0.000214 -0.014864 5.71460 5.14221 13.89270 0.028126 0.006494 -0.008731 4.72144 9.60543 16.38602 0.029635 0.000214 -0.014864 2.10937 0.19192 13.89270 0.028126 0.006494 -0.008731 1.50189 6.13958 16.50220 0.000258 -0.045097 0.024783 4.97750 3.85484 13.20661 0.002097 -0.001159 -0.002528 5.10712 1.18928 16.50220 0.000258 -0.045097 0.024783 1.37227 8.80513 13.20661 0.002097 -0.001159 -0.002528 1.44200 7.90627 15.44564 -0.004576 -0.003797 0.011000 6.12061 2.00196 13.79561 -0.000195 -0.007305 0.001880 5.04724 2.95598 15.44564 -0.004576 -0.003797 0.011000 2.51538 6.95226 13.79561 -0.000195 -0.007305 0.001880 0.19209 7.03637 15.14949 -0.004900 0.008791 0.014095 0.34415 2.37349 14.43956 0.006624 0.017209 -0.004863 3.79732 2.08608 15.14949 -0.004900 0.008791 0.014095 3.94938 7.32379 14.43956 0.006624 0.017209 -0.004863 1.11338 1.17732 19.85539 -0.010454 -0.031806 0.005675 1.21944 6.95048 21.68936 0.000895 0.009330 0.004721 4.71861 6.12761 19.85539 -0.010454 -0.031806 0.005675 4.82468 2.00019 21.68936 0.000895 0.009330 0.004721 2.09609 0.05716 20.44810 -0.005517 -0.016736 -0.003937 2.09813 8.19876 21.56098 -0.020893 -0.000535 0.023805 5.70132 5.00745 20.44810 -0.005517 -0.016736 -0.003937 5.70336 3.24846 21.56098 -0.020893 -0.000535 0.023805 0.95981 4.95896 20.56817 0.016443 0.010181 0.004614 0.98526 3.20358 21.53033 0.039553 0.010062 0.047128 4.56504 0.00867 20.56817 0.016443 0.010181 0.004614 4.59049 8.15387 21.53033 0.039553 0.010062 0.047128 1.93855 6.10029 19.99028 -0.001697 0.025078 -0.025408 1.84223 1.96259 21.70738 0.012118 0.023581 0.017480 5.54378 1.15000 19.99028 -0.001697 0.025078 -0.025408 5.44747 6.91288 21.70738 0.012118 0.023581 0.017480 2.65582 5.60547 23.46630 0.023962 0.002439 0.001634 2.46842 3.12245 18.93188 0.023610 0.005320 -0.012200 6.26106 0.65518 23.46630 0.023962 0.002439 0.001634 6.07366 8.07275 18.93188 0.023610 0.005320 -0.012200 0.11147 -0.42186 23.86420 -0.016086 -0.024760 0.004029 0.47805 7.94770 18.93620 -0.024815 0.027404 0.004655 3.71670 4.52844 23.86420 -0.016086 -0.024760 0.004029 4.08329 2.99740 18.93620 -0.024815 0.027404 0.004655 ----------------------------------------------------------------------------------- total drift: -0.026220 0.025768 -0.013741 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7581227466 eV energy without entropy= -504.7581225662 energy(sigma->0) = -504.75812266 d Force = 0.1277921E-02[ 0.987E-03, 0.157E-02] d Energy = 0.1317168E-02-0.392E-04 d Force = 0.3954390E+01[ 0.396E+01, 0.395E+01] d Ewald = 0.3954390E+01-0.668E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001317 1 .order -0.001278 -0.001569 -0.000987 (g-gl).g = 0.565E-02 g.g = 0.513E-02 gl.gl = 0.515E-02 g(Force) = 0.513E-02 g(Stress)= 0.000E+00 ortho =-0.131E-04 gamma = 1.09635 trial = 0.30666 opt step = 0.82605 (harmonic = 0.82605) maximal distance =0.00674705 next E = -504.758919 (d E = -0.00211) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8648529E-03 (-0.7623507E-01) number of electron 319.9999986 magnetization augmentation part 24.2933785 magnetization free energy = -0.499438467861E+03 energy without entropy= -0.499438467716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1417891E-02 (-0.1583754E-02) number of electron 319.9999986 magnetization augmentation part 24.2930108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 1.0553 free energy = -0.499439885752E+03 energy without entropy= -0.499439885601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8849639E-04 (-0.3070806E-04) number of electron 319.9999986 magnetization augmentation part 24.2931744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 1.0497 1.7953 free energy = -0.499439797255E+03 energy without entropy= -0.499439797090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1083239E-04 (-0.1719369E-04) number of electron 319.9999986 magnetization augmentation part 24.2933095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.2321 1.0619 1.0619 free energy = -0.499439786423E+03 energy without entropy= -0.499439786246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5265392E-06 (-0.3172549E-05) number of electron 319.9999986 magnetization augmentation part 24.2933095 magnetization free energy = -0.499439786950E+03 energy without entropy= -0.499439786768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6014 2 -41.6014 3 -44.5854 4 -44.5854 5-100.0933 6 -95.9829 7-100.0933 8 -95.9829 9 -79.8628 10 -75.6424 11 -79.8628 12 -75.6424 13 -80.1959 14 -75.2698 15 -80.1959 16 -75.2698 17 -79.4332 18 -76.1200 19 -79.4332 20 -76.1200 21 -79.7667 22 -75.8858 23 -79.7667 24 -75.8858 25 -78.5214 26 -77.0511 27 -78.5214 28 -77.0511 29 -78.3525 30 -76.6153 31 -78.3525 32 -76.6153 33 -77.4857 34 -77.2225 35 -77.4857 36 -77.2225 37 -80.7222 38 -80.7573 39 -80.7222 40 -80.7573 41 -80.7183 42 -80.5220 43 -80.7183 44 -80.5220 45 -81.6821 46 -79.8938 47 -81.6821 48 -79.8938 49 -42.4647 50 -39.3472 51 -42.4647 52 -39.3472 53 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0.270E+01 0.384E+01 -.482E-04 0.950E-04 0.100E-02 ----------------------------------------------------------------------------------------------- -.961E+01 0.475E+02 0.139E+03 -.576E-12 -.210E-12 -.521E-11 0.956E+01 -.475E+02 -.139E+03 -.345E-02 -.635E-02 0.388E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23057 -0.12640 15.12576 -0.006754 0.002776 -0.000228 3.37466 4.82389 15.12576 -0.006754 0.002776 -0.000228 6.94461 9.13197 21.23498 0.007544 -0.002260 -0.003220 3.33938 4.18167 21.23498 0.007544 -0.002260 -0.003220 3.24307 8.18206 19.01056 -0.002451 -0.049373 0.000768 3.82273 1.51234 12.62878 0.007604 0.066193 0.103940 6.84831 3.23176 19.01056 -0.002451 -0.049373 0.000768 0.21750 6.46263 12.62878 0.007604 0.066193 0.103940 0.87927 2.43992 18.78293 0.013773 0.002784 0.008069 6.33844 7.40849 12.30814 -0.010314 0.005555 -0.011922 4.48450 7.39021 18.78293 0.013773 0.002784 0.008069 2.73321 2.45819 12.30814 -0.010314 0.005555 -0.011922 3.33662 8.73892 20.47682 0.003009 0.011470 0.010961 3.89876 0.35315 11.77780 0.003163 -0.066907 -0.064168 6.94186 3.78863 20.47682 0.003009 0.011470 0.010961 0.29352 5.30345 11.77780 0.003163 -0.066907 -0.064168 3.10691 9.32046 18.13229 -0.004477 0.035459 -0.038453 3.56971 0.99843 14.10182 0.009639 -0.003442 -0.031819 6.71214 4.37016 18.13229 -0.004477 0.035459 -0.038453 -0.03553 5.94873 14.10182 0.009639 -0.003442 -0.031819 2.07849 7.26658 18.97387 0.002519 0.020098 -0.005934 5.12897 2.27163 12.70471 0.001962 0.006516 -0.006304 5.68372 2.31628 18.97387 0.002519 0.020098 -0.005934 1.52374 7.22192 12.70471 0.001962 0.006516 -0.006304 1.14528 0.60606 16.53808 0.002085 0.019140 0.016170 5.41281 8.77838 14.22008 0.015387 -0.003402 -0.016166 4.75052 5.55635 16.53808 0.002085 0.019140 0.016170 1.80758 3.82809 14.22008 0.015387 -0.003402 -0.016166 1.86389 5.22588 16.63663 -0.007928 -0.009110 -0.001795 4.86134 4.62617 13.83410 0.002195 -0.004452 -0.005910 5.46913 0.27559 16.63663 -0.007928 -0.009110 -0.001795 1.25611 9.57646 13.83410 0.002195 -0.004452 -0.005910 0.55559 7.73206 15.84516 0.003432 -0.013774 -0.013661 6.71836 1.89794 14.64257 -0.008193 0.017619 -0.032741 4.16083 2.78177 15.84516 0.003432 -0.013774 -0.013661 3.11313 6.84823 14.64257 -0.008193 0.017619 -0.032741 1.26897 0.57324 20.64793 -0.000442 0.024971 -0.008011 1.25532 7.89269 22.00667 0.041108 -0.015514 -0.014008 4.87421 5.52354 20.64793 -0.000442 0.024971 -0.008011 4.86055 2.94239 22.00667 0.041108 -0.015514 -0.014008 1.76845 5.50377 20.79820 -0.036949 -0.024203 0.026134 1.82909 2.91535 21.97583 -0.044327 -0.024737 -0.009930 5.37369 0.55347 20.79820 -0.036949 -0.024203 0.026134 5.43432 7.86564 21.97583 -0.044327 -0.024737 -0.009930 3.44336 5.12950 23.15136 -0.022121 0.015897 -0.000694 3.29621 3.34543 19.42292 -0.017544 -0.030212 -0.057582 7.04860 0.17921 23.15136 -0.022121 0.015897 -0.000694 6.90144 8.29572 19.42292 -0.017544 -0.030212 -0.057582 0.94184 1.34424 17.13892 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6.95160 13.79487 0.008222 -0.010080 0.027604 0.19136 7.03655 15.15004 -0.005427 0.011442 0.013956 0.34413 2.37484 14.43832 -0.007909 0.004795 0.005701 3.79660 2.08626 15.15004 -0.005427 0.011442 0.013956 3.94937 7.32513 14.43832 -0.007909 0.004795 0.005701 1.11253 1.17630 19.85655 -0.007994 -0.033425 0.009744 1.22002 6.94981 21.69042 -0.001358 0.028652 0.007762 4.71777 6.12660 19.85655 -0.007994 -0.033425 0.009744 4.82525 1.99951 21.69042 -0.001358 0.028652 0.007762 2.09551 0.05516 20.44836 -0.019115 -0.006594 0.000563 2.09810 8.19884 21.56522 -0.032706 0.000284 0.022212 5.70074 5.00545 20.44836 -0.019115 -0.006594 0.000563 5.70333 3.24855 21.56522 -0.032706 0.000284 0.022212 0.96018 4.96178 20.56742 0.002616 -0.003041 -0.000717 0.98578 3.20012 21.52828 0.036963 0.020284 0.049379 4.56542 0.01149 20.56742 0.002616 -0.003041 -0.000717 4.59102 8.15042 21.52828 0.036963 0.020284 0.049379 1.93806 6.10280 19.98927 0.006540 0.031764 -0.042037 1.84304 1.96137 21.71048 0.016110 -0.004340 0.010131 5.54329 1.15251 19.98927 0.006540 0.031764 -0.042037 5.44827 6.91166 21.71048 0.016110 -0.004340 0.010131 2.65692 5.60732 23.46538 0.020341 0.003273 0.008332 2.46906 3.12410 18.92994 0.040524 0.014311 0.007326 6.26216 0.65703 23.46538 0.020341 0.003273 0.008332 6.07429 8.07440 18.92994 0.040524 0.014311 0.007326 0.10933 -0.42357 23.86454 -0.021278 -0.018204 0.000093 0.47839 7.94988 18.93578 -0.025046 0.029664 0.012082 3.71457 4.52673 23.86454 -0.021278 -0.018204 0.000093 4.08362 2.99959 18.93578 -0.025046 0.029664 0.012082 ----------------------------------------------------------------------------------- total drift: -0.044883 0.035244 -0.008636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7592219537 eV energy without entropy= -504.7592217718 energy(sigma->0) = -504.75922186 d Force = 0.1018601E-02[ 0.366E-03, 0.167E-02] d Energy = 0.1099207E-02-0.806E-04 d Force = 0.6709012E+01[ 0.672E+01, 0.670E+01] d Ewald = 0.6709012E+01-0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1509807E-02 (-0.3195562E-01) number of electron 319.9999986 magnetization augmentation part 24.2948979 magnetization free energy = -0.499441296230E+03 energy without entropy= -0.499441295939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6358173E-03 (-0.7192736E-03) number of electron 319.9999986 magnetization augmentation part 24.2953494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 1.0772 free energy = -0.499441932047E+03 energy without entropy= -0.499441931733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6023556E-04 (-0.1372655E-04) number of electron 319.9999986 magnetization augmentation part 24.2948156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 1.0162 2.1230 free energy = -0.499441871811E+03 energy without entropy= -0.499441871424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1435787E-04 (-0.1119931E-04) number of electron 319.9999986 magnetization augmentation part 24.2947240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 2.2055 1.0442 1.0442 free energy = -0.499441857453E+03 energy without entropy= -0.499441856938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8190400E-06 (-0.2219240E-05) number of electron 319.9999986 magnetization augmentation part 24.2947240 magnetization free energy = -0.499441856634E+03 energy without entropy= -0.499441856087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6012 2 -41.6012 3 -44.5943 4 -44.5943 5-100.0916 6 -95.9778 7-100.0916 8 -95.9778 9 -79.8614 10 -75.6387 11 -79.8614 12 -75.6387 13 -80.1912 14 -75.2481 15 -80.1912 16 -75.2481 17 -79.4253 18 -76.1253 19 -79.4253 20 -76.1253 21 -79.7716 22 -75.8851 23 -79.7716 24 -75.8851 25 -78.5214 26 -77.0504 27 -78.5214 28 -77.0504 29 -78.3541 30 -76.6137 31 -78.3541 32 -76.6137 33 -77.4870 34 -77.2224 35 -77.4870 36 -77.2224 37 -80.7244 38 -80.7678 39 -80.7244 40 -80.7678 41 -80.7202 42 -80.5311 43 -80.7202 44 -80.5311 45 -81.6887 46 -79.8993 47 -81.6887 48 -79.8993 49 -42.4682 50 -39.3485 51 -42.4682 52 -39.3485 53 -42.3056 54 -40.4667 55 -42.3056 56 -40.4667 57 -42.2670 58 -39.8348 59 -42.2670 60 -39.8348 61 -41.7626 62 -39.7370 63 -41.7626 64 -39.7370 65 -41.3089 66 -39.6439 67 -41.3089 68 -39.6439 69 -39.9063 70 -40.9249 71 -39.9063 72 -40.9249 73 -43.7380 74 -44.2098 75 -43.7380 76 -44.2098 77 -44.1027 78 -44.1541 79 -44.1027 80 -44.1541 81 -44.0538 82 -44.0359 83 -44.0538 84 -44.0359 85 -43.4619 86 -44.0547 87 -43.4619 88 -44.0547 89 -45.5626 90 -43.2847 91 -45.5626 92 -43.2847 93 -45.5095 94 -43.2489 95 -45.5095 96 -43.2489 E-fermi : -1.7051 XC(G=0): -4.2347 alpha+bet : -3.1374 Fermi energy: -1.7051395667 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5446 2.00000 2 -28.5269 2.00000 3 -26.3937 2.00000 4 -26.3850 2.00000 5 -25.7298 2.00000 6 -25.6418 2.00000 7 -25.5040 2.00000 8 -25.4313 2.00000 9 -25.4245 2.00000 10 -25.2003 2.00000 11 -25.0562 2.00000 12 -25.0161 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78656.00305 78977.88915-85536.46831 -400.19785 369.11014 340.20845 Hartree 83408.77724 83727.27951-77775.74513 -201.74790 186.24863 197.32076 E(xc) -1470.58554 -1470.33399 -1473.89408 -0.98224 0.91050 0.92020 Local ************************158945.90274 563.82859 -521.62911 -508.67660 n-local -842.85055 -835.81524 -856.90880 -2.89164 0.76657 1.09029 augment 206.48743 209.46951 220.05673 2.42187 -2.19913 -1.76496 Kinetic 6058.45601 6089.08856 6267.56859 39.82055 -33.08873 -29.91516 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71905 -6.46374 -5.83663 0.05984 -0.18202 0.01316 ------------------------------------------------------------------------------------- Total 3.02725 1.31304 -2.58624 0.31123 -0.06315 -0.80387 in kB 2.61313 1.13342 -2.23244 0.26866 -0.05451 -0.69390 external pressure = 0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.280E+02 -.539E+02 0.251E+03 -.256E+01 0.531E+01 -.606E+01 0.316E-04 0.891E-04 -.310E-03 -.328E+02 0.223E+02 -.651E+01 0.391E+02 -.250E+02 0.262E+01 -.632E+01 0.271E+01 0.385E+01 -.139E-03 0.553E-04 0.721E-03 ----------------------------------------------------------------------------------------------- -.921E+01 0.478E+02 0.139E+03 -.242E-12 -.309E-12 0.595E-13 0.920E+01 -.478E+02 -.139E+03 -.966E-02 -.424E-02 0.211E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23019 -0.12579 15.12597 -0.006802 0.000145 -0.003613 3.37505 4.82451 15.12597 -0.006802 0.000145 -0.003613 6.94408 9.13187 21.23538 0.004981 -0.002455 -0.009084 3.33884 4.18158 21.23538 0.004981 -0.002455 -0.009084 3.24301 8.18240 19.00985 0.003586 0.007716 -0.014774 3.82294 1.51270 12.62957 0.007067 -0.033810 -0.003110 6.84824 3.23211 19.00985 0.003586 0.007716 -0.014774 0.21770 6.46299 12.62957 0.007067 -0.033810 -0.003110 0.87935 2.44108 18.78336 0.020044 -0.013123 0.004488 6.33831 7.40783 12.30803 -0.015280 0.020846 -0.008121 4.48459 7.39137 18.78336 0.020044 -0.013123 0.004488 2.73308 2.45753 12.30803 -0.015280 0.020846 -0.008121 3.33642 8.73971 20.47622 -0.008184 0.003189 0.008157 3.89901 0.35233 11.77686 -0.002705 0.011255 0.001979 6.94166 3.78941 20.47622 -0.008184 0.003189 0.008157 0.29377 5.30263 11.77686 -0.002705 0.011255 0.001979 3.10777 9.32164 18.13107 -0.005684 0.000833 -0.010328 3.57030 0.99855 14.10126 0.005167 -0.012704 -0.006427 6.71301 4.37134 18.13107 -0.005684 0.000833 -0.010328 -0.03494 5.94885 14.10126 0.005167 -0.012704 -0.006427 2.07836 7.26711 18.97190 -0.001341 0.013136 0.001222 5.12906 2.27120 12.70423 0.015786 0.021735 0.004708 5.68360 2.31681 18.97190 -0.001341 0.013136 0.001222 1.52383 7.22149 12.70423 0.015786 0.021735 0.004708 1.14486 0.60584 16.53912 0.002388 0.009437 0.007390 5.41344 8.77850 14.21974 0.005793 0.009977 -0.010690 4.75010 5.55613 16.53912 0.002388 0.009437 0.007390 1.80821 3.82820 14.21974 0.005793 0.009977 -0.010690 1.86322 5.22481 16.63621 0.022758 -0.015270 0.008265 4.86198 4.62583 13.83435 0.015946 0.006573 0.000791 5.46846 0.27452 16.63621 0.022758 -0.015270 0.008265 1.25674 9.57613 13.83435 0.015946 0.006573 0.000791 0.55484 7.73223 15.84524 -0.003988 -0.012112 -0.007649 6.71849 1.89839 14.64252 -0.002582 0.017434 -0.031741 4.16008 2.78194 15.84524 -0.003988 -0.012112 -0.007649 3.11326 6.84869 14.64252 -0.002582 0.017434 -0.031741 1.26866 0.57297 20.64845 0.007698 0.006311 0.005279 1.25504 7.89238 22.00745 0.012653 -0.012708 0.006445 4.87389 5.52327 20.64845 0.007698 0.006311 0.005279 4.86028 2.94208 22.00745 0.012653 -0.012708 0.006445 1.76837 5.50444 20.79749 -0.007016 0.011583 0.012050 1.82809 2.91410 21.97661 0.001211 -0.003539 0.010895 5.37360 0.55414 20.79749 -0.007016 0.011583 0.012050 5.43333 7.86439 21.97661 0.001211 -0.003539 0.010895 3.44312 5.12948 23.15157 0.008437 -0.013248 0.001690 3.29607 3.34616 19.42213 -0.010863 -0.008451 -0.020590 7.04836 0.17918 23.15157 0.008437 -0.013248 0.001690 6.90131 8.29646 19.42213 -0.010863 -0.008451 -0.020590 0.94223 1.34395 17.13987 -0.002783 0.007159 0.009384 5.74948 8.25494 13.38033 -0.002320 0.009799 0.006173 4.54747 6.29424 17.13987 -0.002783 0.007159 0.009384 2.14424 3.30464 13.38033 -0.002320 0.009799 0.006173 1.84107 0.07905 16.97622 0.008833 -0.011394 -0.003439 4.72340 9.43073 13.92877 0.017210 -0.001205 0.001216 5.44631 5.02935 16.97622 0.008833 -0.011394 -0.003439 1.11817 4.48043 13.92877 0.017210 -0.001205 0.001216 1.11722 4.65167 16.38149 0.003833 -0.011637 -0.023635 5.71746 5.14092 13.89280 0.006296 -0.005525 -0.011161 4.72245 9.60197 16.38149 0.003833 -0.011637 -0.023635 2.11223 0.19063 13.89280 0.006296 -0.005525 -0.011161 1.49946 6.13657 16.50580 -0.008378 -0.029134 0.016267 4.97715 3.85435 13.20694 0.008167 -0.002924 -0.004625 5.10469 1.18627 16.50580 -0.008378 -0.029134 0.016267 1.37192 8.80464 13.20694 0.008167 -0.002924 -0.004625 1.44032 7.90644 15.44598 -0.014879 -0.007928 0.019011 6.12098 2.00078 13.79482 0.007051 -0.006722 0.026667 5.04556 2.95614 15.44598 -0.014879 -0.007928 0.019011 2.51574 6.95108 13.79482 0.007051 -0.006722 0.026667 0.19086 7.03682 15.15055 -0.006481 0.011030 0.013095 0.34402 2.37570 14.43765 -0.011514 0.001618 0.007235 3.79609 2.08653 15.15055 -0.006481 0.011030 0.013095 3.94925 7.32600 14.43765 -0.011514 0.001618 0.007235 1.11192 1.17523 19.85738 -0.008253 -0.021433 -0.004458 1.22034 6.94980 21.69116 -0.001828 0.016051 0.001371 4.71715 6.12553 19.85738 -0.008253 -0.021433 -0.004458 4.82558 1.99951 21.69116 -0.001828 0.016051 0.001371 2.09490 0.05387 20.44852 -0.023667 -0.001664 0.001416 2.09763 8.19889 21.56806 -0.006524 0.010025 0.004586 5.70014 5.00417 20.44852 -0.023667 -0.001664 0.001416 5.70287 3.24860 21.56806 -0.006524 0.010025 0.004586 0.96044 4.96342 20.56697 -0.022501 -0.021517 -0.009050 0.98660 3.19834 21.52774 -0.001619 0.032292 0.030290 4.56568 0.01312 20.56697 -0.022501 -0.021517 -0.009050 4.59184 8.14864 21.52774 -0.001619 0.032292 0.030290 1.93786 6.10473 19.98809 0.002671 0.013054 -0.020854 1.84373 1.96058 21.71247 0.012470 -0.030415 0.000406 5.54309 1.15444 19.98809 0.002671 0.013054 -0.020854 5.44897 6.91087 21.71247 0.012470 -0.030415 0.000406 2.65785 5.60846 23.46495 -0.003139 0.016586 0.019461 2.47000 3.12528 18.92889 0.011062 0.007088 -0.009580 6.26309 0.65817 23.46495 -0.003139 0.016586 0.019461 6.07523 8.07558 18.92889 0.011062 0.007088 -0.009580 0.10777 -0.42483 23.86474 -0.028504 -0.004605 -0.013271 0.47824 7.95159 18.93570 -0.004273 0.018652 -0.003740 3.71300 4.52546 23.86474 -0.028504 -0.004605 -0.013271 4.08348 3.00130 18.93570 -0.004273 0.018652 -0.003740 ----------------------------------------------------------------------------------- total drift: -0.021227 0.038175 0.007822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7606760502 eV energy without entropy= -504.7606755025 energy(sigma->0) = -504.76067578 d Force = 0.1470102E-02[ 0.732E-03, 0.221E-02] d Energy = 0.1454096E-02 0.160E-04 d Force = 0.4741282E+01[ 0.474E+01, 0.474E+01] d Ewald = 0.4741280E+01 0.208E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001454 1 .order -0.001470 -0.002208 -0.000732 (g-gl).g = 0.555E-02 g.g = 0.696E-02 gl.gl = 0.513E-02 g(Force) = 0.696E-02 g(Stress)= 0.000E+00 ortho = 0.705E-03 gamma = 1.08073 trial = 0.28592 opt step = 0.42759 (harmonic = 0.42759) maximal distance =0.00423263 next E = -504.760873 (d E = -0.00165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3452886E-03 (-0.7846232E-02) number of electron 319.9999987 magnetization augmentation part 24.2957086 magnetization free energy = -0.499442202742E+03 energy without entropy= -0.499442202015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1539404E-03 (-0.1764844E-03) number of electron 319.9999987 magnetization augmentation part 24.2959100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 1.0882 free energy = -0.499442356682E+03 energy without entropy= -0.499442355898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1725425E-04 (-0.3320555E-05) number of electron 319.9999987 magnetization augmentation part 24.2956752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5895 1.0119 2.1672 free energy = -0.499442339428E+03 energy without entropy= -0.499442338535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6630635E-05 (-0.3149721E-05) number of electron 319.9999987 magnetization augmentation part 24.2956752 magnetization free energy = -0.499442332798E+03 energy without entropy= -0.499442331715E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6014 2 -41.6014 3 -44.6001 4 -44.6001 5-100.0919 6 -95.9750 7-100.0919 8 -95.9750 9 -79.8622 10 -75.6367 11 -79.8622 12 -75.6367 13 -80.1908 14 -75.2353 15 -80.1908 16 -75.2353 17 -79.4219 18 -76.1278 19 -79.4219 20 -76.1278 21 -79.7744 22 -75.8841 23 -79.7744 24 -75.8841 25 -78.5223 26 -77.0502 27 -78.5223 28 -77.0502 29 -78.3553 30 -76.6133 31 -78.3553 32 -76.6133 33 -77.4874 34 -77.2227 35 -77.4874 36 -77.2227 37 -80.7263 38 -80.7736 39 -80.7263 40 -80.7736 41 -80.7231 42 -80.5364 43 -80.7231 44 -80.5364 45 -81.6933 46 -79.9027 47 -81.6933 48 -79.9027 49 -42.4707 50 -39.3489 51 -42.4707 52 -39.3489 53 -42.3055 54 -40.4648 55 -42.3055 56 -40.4648 57 -42.2701 58 -39.8319 59 -42.2701 60 -39.8319 61 -41.7677 62 -39.7365 63 -41.7677 64 -39.7365 65 -41.3104 66 -39.6443 67 -41.3104 68 -39.6443 69 -39.9098 70 -40.9240 71 -39.9098 72 -40.9240 73 -43.7441 74 -44.2165 75 -43.7441 76 -44.2165 77 -44.1016 78 -44.1649 79 -44.1016 80 -44.1649 81 -44.0599 82 -44.0459 83 -44.0599 84 -44.0459 85 -43.4587 86 -44.0639 87 -43.4587 88 -44.0639 89 -45.5707 90 -43.2920 91 -45.5707 92 -43.2920 93 -45.5116 94 -43.2557 95 -45.5116 96 -43.2557 E-fermi : -1.7036 XC(G=0): -4.2321 alpha+bet : -3.1374 Fermi energy: -1.7036437590 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5434 2.00000 2 -28.5257 2.00000 3 -26.3986 2.00000 4 -26.3899 2.00000 5 -25.7349 2.00000 6 -25.6473 2.00000 7 -25.5074 2.00000 8 -25.4366 2.00000 9 -25.4301 2.00000 10 -25.2050 2.00000 11 -25.0618 2.00000 12 -25.0220 2.00000 13 -24.6316 2.00000 14 -24.6222 2.00000 15 -24.4020 2.00000 16 -24.3862 2.00000 17 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78975.09269-85533.96856 -399.98908 368.94699 340.39967 Hartree 83406.12369 83724.62808-77773.08998 -201.65416 186.23653 197.27478 E(xc) -1470.59397 -1470.34085 -1473.90110 -0.98269 0.91137 0.92060 Local ************************158940.73682 563.53276 -521.41061 -508.73414 n-local -842.87998 -835.91542 -856.95944 -2.88451 0.73165 1.09196 augment 206.49686 209.46343 220.05822 2.42240 -2.20419 -1.77114 Kinetic 6058.55834 6089.07484 6267.58228 39.80904 -33.07836 -30.00108 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71896 -6.46530 -5.83871 0.06028 -0.18045 0.01276 ------------------------------------------------------------------------------------- Total 3.18169 1.26266 -2.64181 0.31404 -0.04706 -0.80660 in kB 2.74645 1.08993 -2.28042 0.27108 -0.04063 -0.69626 external pressure = 0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct 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0.263E+01 -.633E+01 0.271E+01 0.385E+01 -.109E-03 -.553E-05 0.522E-03 ----------------------------------------------------------------------------------------------- -.902E+01 0.480E+02 0.139E+03 0.448E-12 -.391E-13 -.324E-11 0.901E+01 -.479E+02 -.140E+03 -.823E-02 -.541E-02 0.177E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.23000 -0.12548 15.12607 -0.005741 -0.000082 -0.005949 3.37524 4.82481 15.12607 -0.005741 -0.000082 -0.005949 6.94381 9.13182 21.23558 0.003516 -0.002730 -0.012249 3.33858 4.18153 21.23558 0.003516 -0.002730 -0.012249 3.24298 8.18258 19.00950 0.006380 0.036706 -0.023071 3.82304 1.51287 12.62995 0.007177 -0.083069 -0.057374 6.84821 3.23228 19.00950 0.006380 0.036706 -0.023071 0.21781 6.46317 12.62995 0.007177 -0.083069 -0.057374 0.87939 2.44165 18.78358 0.023821 -0.020906 0.001803 6.33825 7.40750 12.30798 -0.017112 0.026945 -0.004996 4.48463 7.39195 18.78358 0.023821 -0.020906 0.001803 2.73301 2.45720 12.30798 -0.017112 0.026945 -0.004996 3.33633 8.74009 20.47592 -0.013515 0.000761 0.006072 3.89913 0.35193 11.77640 -0.004988 0.050091 0.035284 6.94156 3.78980 20.47592 -0.013515 0.000761 0.006072 0.29389 5.30222 11.77640 -0.004988 0.050091 0.035284 3.10820 9.32222 18.13046 -0.010269 -0.020507 0.008475 3.57059 0.99861 14.10099 0.003276 -0.015931 0.006932 6.71344 4.37193 18.13046 -0.010269 -0.020507 0.008475 -0.03464 5.94890 14.10099 0.003276 -0.015931 0.006932 2.07830 7.26737 18.97092 -0.002451 0.012253 0.006608 5.12911 2.27098 12.70399 0.021798 0.028037 0.008810 5.68353 2.31707 18.97092 -0.002451 0.012253 0.006608 1.52387 7.22128 12.70399 0.021798 0.028037 0.008810 1.14465 0.60573 16.53963 0.003178 0.006962 0.001478 5.41375 8.77855 14.21956 0.000565 0.016063 -0.008091 4.74989 5.55602 16.53963 0.003178 0.006962 0.001478 1.80852 3.82826 14.21956 0.000565 0.016063 -0.008091 1.86289 5.22428 16.63601 0.037031 -0.019831 0.012957 4.86229 4.62566 13.83447 0.021489 0.011767 0.003973 5.46812 0.27399 16.63601 0.037031 -0.019831 0.012957 1.25705 9.57596 13.83447 0.021489 0.011767 0.003973 0.55447 7.73231 15.84528 -0.006937 -0.011456 -0.003912 6.71856 1.89861 14.64250 0.000069 0.017659 -0.031399 4.15970 2.78202 15.84528 -0.006937 -0.011456 -0.003912 3.11332 6.84891 14.64250 0.000069 0.017659 -0.031399 1.26850 0.57284 20.64871 0.011009 -0.004009 0.012071 1.25491 7.89222 22.00784 -0.001585 -0.011727 0.016344 4.87373 5.52313 20.64871 0.011009 -0.004009 0.012071 4.86014 2.94193 22.00784 -0.001585 -0.011727 0.016344 1.76833 5.50477 20.79715 0.008095 0.029671 0.006555 1.82760 2.91348 21.97700 0.023982 0.008473 0.019052 5.37356 0.55448 20.79715 0.008095 0.029671 0.006555 5.43283 7.86377 21.97700 0.023982 0.008473 0.019052 3.44300 5.12947 23.15168 0.022664 -0.027090 0.002997 3.29601 3.34653 19.42174 -0.006601 -0.000655 -0.002009 7.04824 0.17917 23.15168 0.022664 -0.027090 0.002997 6.90124 8.29682 19.42174 -0.006601 -0.000655 -0.002009 0.94242 1.34380 17.14033 -0.003639 0.011909 0.013222 5.74974 8.25516 13.38028 -0.001434 0.007023 0.001953 4.54766 6.29410 17.14033 -0.003639 0.011909 0.013222 2.14451 3.30487 13.38028 -0.001434 0.007023 0.001953 1.84090 0.07867 16.97636 0.009848 -0.010801 -0.002431 4.72367 9.43088 13.92848 0.021090 -0.005034 0.001473 5.44613 5.02897 16.97636 0.009848 -0.010801 -0.002431 1.11844 4.48059 13.92848 0.021090 -0.005034 0.001473 1.11749 4.65103 16.38058 -0.004453 -0.016737 -0.026071 5.71809 5.14070 13.89279 -0.001695 -0.010049 -0.012654 4.72273 9.60132 16.38058 -0.004453 -0.016737 -0.026071 2.11285 0.19041 13.89279 -0.001695 -0.010049 -0.012654 1.49901 6.13580 16.50656 -0.012279 -0.019346 0.013920 4.97711 3.85424 13.20699 0.009657 -0.003339 -0.005934 5.10424 1.18551 16.50656 -0.012279 -0.019346 0.013920 1.37188 8.80454 13.20699 0.009657 -0.003339 -0.005934 1.43992 7.90643 15.44613 -0.010815 -0.007594 0.017484 6.12108 2.00052 13.79479 0.006261 -0.004963 0.025748 5.04515 2.95614 15.44613 -0.010815 -0.007594 0.017484 2.51585 6.95081 13.79479 0.006261 -0.004963 0.025748 0.19061 7.03695 15.15081 -0.007091 0.010380 0.012173 0.34396 2.37613 14.43732 -0.013119 0.000200 0.007922 3.79584 2.08666 15.15081 -0.007091 0.010380 0.012173 3.94919 7.32642 14.43732 -0.013119 0.000200 0.007922 1.11161 1.17471 19.85779 -0.008344 -0.015517 -0.011357 1.22050 6.94980 21.69152 -0.001936 0.009741 -0.001798 4.71685 6.12500 19.85779 -0.008344 -0.015517 -0.011357 4.82574 1.99951 21.69152 -0.001936 0.009741 -0.001798 2.09460 0.05324 20.44860 -0.025853 0.000866 0.001875 2.09740 8.19892 21.56946 0.006651 0.014971 -0.004299 5.69983 5.00353 20.44860 -0.025853 0.000866 0.001875 5.70264 3.24863 21.56946 0.006651 0.014971 -0.004299 0.96057 4.96423 20.56675 -0.034865 -0.030612 -0.013061 0.98701 3.19746 21.52747 -0.020659 0.038428 0.020748 4.56581 0.01393 20.56675 -0.034865 -0.030612 -0.013061 4.59225 8.14776 21.52747 -0.020659 0.038428 0.020748 1.93776 6.10569 19.98751 0.000961 0.004159 -0.010783 1.84408 1.96019 21.71346 0.010816 -0.043450 -0.004510 5.54299 1.15539 19.98751 0.000961 0.004159 -0.010783 5.44932 6.91048 21.71346 0.010816 -0.043450 -0.004510 2.65832 5.60903 23.46474 -0.014791 0.023296 0.025086 2.47046 3.12586 18.92836 -0.003601 0.003574 -0.017744 6.26355 0.65874 23.46474 -0.014791 0.023296 0.025086 6.07570 8.07616 18.92836 -0.003601 0.003574 -0.017744 0.10699 -0.42546 23.86484 -0.031816 0.002259 -0.019712 0.47817 7.95244 18.93565 0.006255 0.013240 -0.011607 3.71223 4.52483 23.86484 -0.031816 0.002259 -0.019712 4.08340 3.00214 18.93565 0.006255 0.013240 -0.011607 ----------------------------------------------------------------------------------- total drift: -0.020697 0.031817 0.009518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7608445640 eV energy without entropy= -504.7608434815 energy(sigma->0) = -504.76084402 d Force = 0.1708485E-03[-0.209E-04, 0.363E-03] d Energy = 0.1685138E-03 0.233E-05 d Force = 0.2349410E+01[ 0.235E+01, 0.235E+01] d Ewald = 0.2349410E+01 0.509E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1248111E-02 (-0.2602921E-01) number of electron 319.9999987 magnetization augmentation part 24.2964821 magnetization free energy = -0.499443587540E+03 energy without entropy= -0.499443586365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5038545E-03 (-0.5611730E-03) number of electron 319.9999987 magnetization augmentation part 24.2968159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 0.9449 free energy = -0.499444091394E+03 energy without entropy= -0.499444090189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3283404E-04 (-0.1057425E-04) number of electron 319.9999987 magnetization augmentation part 24.2963235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 1.0654 1.7234 free energy = -0.499444058560E+03 energy without entropy= -0.499444057207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4436475E-05 (-0.7353279E-05) number of electron 319.9999987 magnetization augmentation part 24.2963235 magnetization free energy = -0.499444054124E+03 energy without entropy= -0.499444052563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6028 2 -41.6028 3 -44.6059 4 -44.6059 5-100.0926 6 -95.9714 7-100.0926 8 -95.9714 9 -79.8601 10 -75.6258 11 -79.8601 12 -75.6258 13 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-43.2640 E-fermi : -1.7037 XC(G=0): -4.2342 alpha+bet : -3.1374 Fermi energy: -1.7036538719 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5411 2.00000 2 -28.5234 2.00000 3 -26.4018 2.00000 4 -26.3931 2.00000 5 -25.7379 2.00000 6 -25.6507 2.00000 7 -25.5103 2.00000 8 -25.4406 2.00000 9 -25.4305 2.00000 10 -25.2053 2.00000 11 -25.0643 2.00000 12 -25.0242 2.00000 13 -24.6360 2.00000 14 -24.6280 2.00000 15 -24.4006 2.00000 16 -24.3807 2.00000 17 -24.3763 2.00000 18 -24.3589 2.00000 19 -24.3374 2.00000 20 -24.3311 2.00000 21 -24.1562 2.00000 22 -24.0507 2.00000 23 -23.2897 2.00000 24 -23.2671 2.00000 25 -23.0898 2.00000 26 -23.0882 2.00000 27 -22.1114 2.00000 28 -22.1103 2.00000 29 -21.7649 2.00000 30 -21.7582 2.00000 31 -21.5749 2.00000 32 -21.4960 2.00000 33 -21.2668 2.00000 34 -21.1578 2.00000 35 -20.3113 2.00000 36 -20.2527 2.00000 37 -20.2234 2.00000 38 -20.1911 2.00000 39 -20.0589 2.00000 40 -19.9886 2.00000 41 -14.8567 2.00000 42 -14.4622 2.00000 43 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0.003 -0.005 0.043 -0.009 0.021 -0.001 -0.017 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289310 Edisp (eV): -5.31783 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78645.65215 78968.70074-85526.22896 -399.82312 369.52215 340.51776 Hartree 83399.05486 83717.78288-77766.36976 -201.57418 186.30379 197.00418 E(xc) -1470.59903 -1470.34029 -1473.90063 -0.98390 0.91498 0.92214 Local ************************158926.47755 563.25900 -521.89480 -508.39290 n-local -843.01440 -835.94540 -856.98610 -2.86417 0.73693 1.09008 augment 206.50878 209.45822 220.05711 2.42554 -2.21043 -1.78459 Kinetic 6058.85673 6088.93230 6267.47157 39.83135 -33.16832 -30.17098 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71902 -6.46806 -5.84270 0.06078 -0.17715 0.01218 ------------------------------------------------------------------------------------- Total 3.15551 1.28497 -2.58326 0.33129 0.02714 -0.80213 in kB 2.72384 1.10919 -2.22987 0.28597 0.02343 -0.69240 external pressure = 0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.875E-04 -.459E-04 0.379E+02 0.114E+02 -.539E+01 -.446E+02 -.132E+02 0.139E+01 0.666E+01 0.170E+01 0.394E+01 0.703E-03 0.118E-03 0.317E-03 -.253E+02 0.488E+02 -.245E+03 0.278E+02 -.541E+02 0.251E+03 -.254E+01 0.532E+01 -.606E+01 0.319E-03 0.312E-04 -.418E-03 -.330E+02 0.222E+02 -.656E+01 0.394E+02 -.249E+02 0.265E+01 -.635E+01 0.270E+01 0.386E+01 0.612E-04 -.880E-04 0.302E-03 -.253E+02 0.488E+02 -.245E+03 0.278E+02 -.541E+02 0.251E+03 -.254E+01 0.532E+01 -.606E+01 0.319E-03 0.312E-04 -.418E-03 -.330E+02 0.222E+02 -.656E+01 0.394E+02 -.249E+02 0.265E+01 -.635E+01 0.270E+01 0.386E+01 0.612E-04 -.880E-04 0.302E-03 ----------------------------------------------------------------------------------------------- -.879E+01 0.479E+02 0.140E+03 -.512E-12 -.181E-12 0.228E-11 0.878E+01 -.478E+02 -.140E+03 -.262E-02 -.153E-01 0.188E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22974 -0.12493 15.12617 -0.002709 -0.000102 -0.009785 3.37550 4.82536 15.12617 -0.002709 -0.000102 -0.009785 6.94339 9.13170 21.23575 0.000017 -0.002605 -0.015501 3.33815 4.18140 21.23575 0.000017 -0.002605 -0.015501 3.24302 8.18345 19.00852 0.017685 0.019834 -0.001546 3.82334 1.51194 12.62979 -0.007406 -0.001537 -0.052471 6.84825 3.23315 19.00852 0.017685 0.019834 -0.001546 0.21810 6.46223 12.62979 -0.007406 -0.001537 -0.052471 0.87983 2.44237 18.78399 0.009683 -0.018510 -0.003414 6.33787 7.40731 12.30780 0.011367 0.000059 0.003383 4.48506 7.39267 18.78399 0.009683 -0.018510 -0.003414 2.73264 2.45702 12.30780 0.011367 0.000059 0.003383 3.33595 8.74081 20.47547 -0.015167 -0.001494 -0.004106 3.89928 0.35195 11.77610 -0.001260 0.017089 0.016278 6.94118 3.79051 20.47547 -0.015167 -0.001494 -0.004106 0.29404 5.30224 11.77610 -0.001260 0.017089 0.016278 3.10882 9.32297 18.12950 -0.012836 -0.015728 0.007300 3.57117 0.99847 14.10060 0.000823 -0.026448 0.015127 6.71406 4.37268 18.12950 -0.012836 -0.015728 0.007300 -0.03406 5.94877 14.10060 0.000823 -0.026448 0.015127 2.07814 7.26803 18.96924 0.004677 0.016536 0.007275 5.12952 2.27102 12.70369 0.002137 0.012944 0.006133 5.68338 2.31774 18.96924 0.004677 0.016536 0.007275 1.52428 7.22132 12.70369 0.002137 0.012944 0.006133 1.14433 0.60563 16.54058 0.004634 0.001026 -0.001254 5.41433 8.77890 14.21913 0.002113 0.017854 0.003959 4.74956 5.55593 16.54058 0.004634 0.001026 -0.001254 1.80909 3.82860 14.21913 0.002113 0.017854 0.003959 1.86285 5.22302 16.63584 0.028471 -0.032252 0.012188 4.86318 4.62554 13.83476 0.016572 0.007936 0.003794 5.46808 0.27273 16.63584 0.028471 -0.032252 0.012188 1.25795 9.57583 13.83476 0.016572 0.007936 0.003794 0.55369 7.73229 15.84530 -0.015008 -0.003972 0.012832 6.71868 1.89929 14.64198 0.004704 0.003198 -0.002078 4.15892 2.78200 15.84530 -0.015008 -0.003972 0.012832 3.11344 6.84958 14.64198 0.004704 0.003198 -0.002078 1.26838 0.57254 20.64936 0.000874 -0.007860 0.018876 1.25464 7.89176 22.00879 -0.015929 0.005198 0.030396 4.87362 5.52283 20.64936 0.000874 -0.007860 0.018876 4.85987 2.94147 22.00879 -0.015929 0.005198 0.030396 1.76838 5.50582 20.79662 0.004865 0.033881 -0.016129 1.82706 2.91248 21.97799 0.044323 0.006784 0.018200 5.37361 0.55553 20.79662 0.004865 0.033881 -0.016129 5.43230 7.86277 21.97799 0.044323 0.006784 0.018200 3.44313 5.12904 23.15192 -0.001044 -0.003946 -0.005395 3.29578 3.34718 19.42100 0.006912 0.015866 0.029957 7.04836 0.17875 23.15192 -0.001044 -0.003946 -0.005395 6.90102 8.29748 19.42100 0.006912 0.015866 0.029957 0.94272 1.34372 17.14138 -0.002634 0.013514 0.016327 5.75020 8.25567 13.38020 0.003988 -0.003135 -0.009213 4.54795 6.29401 17.14138 -0.002634 0.013514 0.016327 2.14497 3.30537 13.38020 0.003988 -0.003135 -0.009213 1.84073 0.07782 16.97656 0.003826 -0.002706 -0.004832 4.72448 9.43108 13.92797 0.014660 0.000351 -0.000108 5.44597 5.02812 16.97656 0.003826 -0.002706 -0.004832 1.11924 4.48078 13.92797 0.014660 0.000351 -0.000108 1.11792 4.64960 16.37852 0.003448 -0.012096 -0.023438 5.71919 5.14015 13.89256 -0.001506 -0.008215 -0.011906 4.72316 9.59990 16.37852 0.003448 -0.012096 -0.023438 2.11396 0.18985 13.89256 -0.001506 -0.008215 -0.011906 1.49800 6.13412 16.50815 -0.012348 -0.009279 0.011506 4.97718 3.85401 13.20700 0.009590 -0.001907 -0.003227 5.10324 1.18382 16.50815 -0.012348 -0.009279 0.011506 1.37195 8.80430 13.20700 0.009590 -0.001907 -0.003227 1.43901 7.90631 15.44668 0.002421 -0.006092 0.010608 6.12136 1.99997 13.79513 -0.005056 0.002477 0.005699 5.04425 2.95601 15.44668 0.002421 -0.006092 0.010608 2.51613 6.95027 13.79513 -0.005056 0.002477 0.005699 0.19004 7.03735 15.15146 -0.009840 0.004100 0.003660 0.34365 2.37691 14.43685 -0.002556 0.005658 0.003337 3.79528 2.08706 15.15146 -0.009840 0.004100 0.003660 3.94889 7.32720 14.43685 -0.002556 0.005658 0.003337 1.11094 1.17351 19.85836 -0.007879 -0.006251 -0.017767 1.22076 6.94994 21.69216 -0.001754 -0.010409 -0.010443 4.71617 6.12381 19.85836 -0.007879 -0.006251 -0.017767 4.82600 1.99965 21.69216 -0.001754 -0.010409 -0.010443 2.09366 0.05210 20.44878 -0.014967 -0.002790 0.000462 2.09708 8.19920 21.57193 0.018551 0.017651 -0.013527 5.69890 5.00240 20.44878 -0.014967 -0.002790 0.000462 5.70232 3.24890 21.57193 0.018551 0.017651 -0.013527 0.96028 4.96523 20.56614 -0.025896 -0.025591 -0.010004 0.98744 3.19645 21.52730 -0.030979 0.038017 0.014970 4.56551 0.01494 20.56614 -0.025896 -0.025591 -0.010004 4.59267 8.14674 21.52730 -0.030979 0.038017 0.014970 1.93759 6.10749 19.98629 -0.001806 -0.010947 0.008847 1.84487 1.95882 21.71518 0.004265 -0.031962 -0.006132 5.54283 1.15719 19.98629 -0.001806 -0.010947 0.008847 5.45011 6.90912 21.71518 0.004265 -0.031962 -0.006132 2.65893 5.61041 23.46473 0.001930 0.013082 0.018256 2.47125 3.12698 18.92715 -0.028661 -0.002752 -0.030688 6.26417 0.66012 23.46473 0.001930 0.013082 0.018256 6.07648 8.07727 18.92715 -0.028661 -0.002752 -0.030688 0.10511 -0.42657 23.86473 -0.026221 -0.009534 -0.004486 0.47813 7.95418 18.93540 0.020926 0.005070 -0.021918 3.71034 4.52373 23.86473 -0.026221 -0.009534 -0.004486 4.08337 3.00388 18.93540 0.020926 0.005070 -0.021918 ----------------------------------------------------------------------------------- total drift: -0.012822 0.021575 0.002578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7618820732 eV energy without entropy= -504.7618805128 energy(sigma->0) = -504.76188129 d Force = 0.9802841E-03[ 0.602E-03, 0.136E-02] d Energy = 0.1037509E-02-0.572E-04 d Force = 0.6950512E+01[ 0.695E+01, 0.695E+01] d Ewald = 0.6950513E+01-0.144E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001038 1 .order -0.000980 -0.001359 -0.000602 (g-gl).g = 0.569E-02 g.g = 0.444E-02 gl.gl = 0.696E-02 g(Force) = 0.444E-02 g(Stress)= 0.000E+00 ortho =-0.147E-03 gamma = 0.81692 trial = 0.31426 opt step = 0.46399 (harmonic = 0.56432) maximal distance =0.00365580 next E = -504.762032 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4527451E-03 (-0.5914338E-02) number of electron 319.9999988 magnetization augmentation part 24.2967057 magnetization free energy = -0.499444511305E+03 energy without entropy= -0.499444509610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1160609E-03 (-0.1287517E-03) number of electron 319.9999988 magnetization augmentation part 24.2968427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 0.9556 free energy = -0.499444627366E+03 energy without entropy= -0.499444625622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7475755E-05 (-0.2471733E-05) number of electron 319.9999988 magnetization augmentation part 24.2968427 magnetization free energy = -0.499444619890E+03 energy without entropy= -0.499444618026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6034 2 -41.6034 3 -44.6085 4 -44.6085 5-100.0926 6 -95.9695 7-100.0926 8 -95.9695 9 -79.8583 10 -75.6197 11 -79.8583 12 -75.6197 13 -80.1858 14 -75.2417 15 -80.1858 16 -75.2417 17 -79.4291 18 -76.1267 19 -79.4291 20 -76.1267 21 -79.7782 22 -75.8723 23 -79.7782 24 -75.8723 25 -78.5235 26 -77.0503 27 -78.5235 28 -77.0503 29 -78.3608 30 -76.6087 31 -78.3608 32 -76.6087 33 -77.4925 34 -77.2237 35 -77.4925 36 -77.2237 37 -80.7315 38 -80.7834 39 -80.7315 40 -80.7834 41 -80.7188 42 -80.5423 43 -80.7188 44 -80.5423 45 -81.6982 46 -79.9087 47 -81.6982 48 -79.9087 49 -42.4740 50 -39.3493 51 -42.4740 52 -39.3493 53 -42.3043 54 -40.4694 55 -42.3043 56 -40.4694 57 -42.2702 58 -39.8303 59 -42.2702 60 -39.8303 61 -41.7771 62 -39.7282 63 -41.7771 64 -39.7282 65 -41.3185 66 -39.6537 67 -41.3185 68 -39.6537 69 -39.9233 70 -40.9306 71 -39.9233 72 -40.9306 73 -43.7542 74 -44.2302 75 -43.7542 76 -44.2302 77 -44.1056 78 -44.1809 79 -44.1056 80 -44.1809 81 -44.0521 82 -44.0542 83 -44.0521 84 -44.0542 85 -43.4434 86 -44.0662 87 -43.4434 88 -44.0662 89 -45.5676 90 -43.3073 91 -45.5676 92 -43.3073 93 -45.5238 94 -43.2682 95 -45.5238 96 -43.2682 E-fermi : -1.7038 XC(G=0): -4.2355 alpha+bet : -3.1374 Fermi energy: -1.7038050183 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5401 2.00000 2 -28.5224 2.00000 3 -26.4034 2.00000 4 -26.3947 2.00000 5 -25.7396 2.00000 6 -25.6526 2.00000 7 -25.5120 2.00000 8 -25.4430 2.00000 9 -25.4305 2.00000 10 -25.2053 2.00000 11 -25.0655 2.00000 12 -25.0253 2.00000 13 -24.6382 2.00000 14 -24.6310 2.00000 15 -24.3999 2.00000 16 -24.3781 2.00000 17 -24.3765 2.00000 18 -24.3561 2.00000 19 -24.3397 2.00000 20 -24.3325 2.00000 21 -24.1547 2.00000 22 -24.0489 2.00000 23 -23.2897 2.00000 24 -23.2671 2.00000 25 -23.0917 2.00000 26 -23.0900 2.00000 27 -22.1143 2.00000 28 -22.1134 2.00000 29 -21.7670 2.00000 30 -21.7603 2.00000 31 -21.5757 2.00000 32 -21.4970 2.00000 33 -21.2648 2.00000 34 -21.1560 2.00000 35 -20.3092 2.00000 36 -20.2533 2.00000 37 -20.2175 2.00000 38 -20.1849 2.00000 39 -20.0604 2.00000 40 -19.9880 2.00000 41 -14.8563 2.00000 42 -14.4622 2.00000 43 -14.2767 2.00000 44 -14.2552 2.00000 45 -13.8688 2.00000 46 -13.7369 2.00000 47 -13.4778 2.00000 48 -13.1473 2.00000 49 -12.9889 2.00000 50 -12.8894 2.00000 51 -12.8647 2.00000 52 -12.8050 2.00000 53 -12.5986 2.00000 54 -12.5807 2.00000 55 -12.0882 2.00000 56 -11.8491 2.00000 57 -11.7774 2.00000 58 -11.6299 2.00000 59 -11.5794 2.00000 60 -11.3610 2.00000 61 -11.3352 2.00000 62 -11.2259 2.00000 63 -10.9802 2.00000 64 -10.7916 2.00000 65 -10.7767 2.00000 66 -10.7519 2.00000 67 -10.6660 2.00000 68 -10.6473 2.00000 69 -10.5853 2.00000 70 -10.4625 2.00000 71 -10.4377 2.00000 72 -10.2253 2.00000 73 -10.1741 2.00000 74 -10.0602 2.00000 75 -10.0189 2.00000 76 -9.9972 2.00000 77 -9.9413 2.00000 78 -9.7627 2.00000 79 -9.7521 2.00000 80 -9.7219 2.00000 81 -9.6723 2.00000 82 -9.6027 2.00000 83 -9.5685 2.00000 84 -9.4340 2.00000 85 -9.1211 2.00000 86 -8.8642 2.00000 87 -8.6963 2.00000 88 -8.6825 2.00000 89 -8.5304 2.00000 90 -8.5041 2.00000 91 -8.4687 2.00000 92 -8.3670 2.00000 93 -8.3509 2.00000 94 -8.3338 2.00000 95 -8.1999 2.00000 96 -8.1230 2.00000 97 -8.0787 2.00000 98 -8.0201 2.00000 99 -7.9844 2.00000 100 -7.9695 2.00000 101 -7.9133 2.00000 102 -7.9117 2.00000 103 -7.8929 2.00000 104 -7.8317 2.00000 105 -7.8257 2.00000 106 -7.7564 2.00000 107 -7.7471 2.00000 108 -7.7465 2.00000 109 -7.7265 2.00000 110 -7.5248 2.00000 111 -7.4885 2.00000 112 -7.4369 2.00000 113 -7.4356 2.00000 114 -7.2821 2.00000 115 -7.0912 2.00000 116 -6.9063 2.00000 117 -6.7642 2.00000 118 -6.7221 2.00000 119 -6.7215 2.00000 120 -6.6845 2.00000 121 -6.6820 2.00000 122 -6.6607 2.00000 123 -6.4434 2.00000 124 -6.4314 2.00000 125 -6.3216 2.00000 126 -6.2909 2.00000 127 -6.2389 2.00000 128 -6.2121 2.00000 129 -6.1916 2.00000 130 -6.0374 2.00000 131 -6.0018 2.00000 132 -5.9787 2.00000 133 -5.3561 2.00000 134 -5.2819 2.00000 135 -5.2806 2.00000 136 -5.1593 2.00000 137 -4.9989 2.00000 138 -4.9375 2.00000 139 -4.7846 2.00000 140 -4.6914 2.00000 141 -4.4602 2.00000 142 -4.4375 2.00000 143 -4.3692 2.00000 144 -4.2313 2.00000 145 -4.2126 2.00000 146 -4.1069 2.00000 147 -3.8713 2.00000 148 -3.8425 2.00000 149 -3.7468 2.00000 150 -3.7361 2.00000 151 -3.6403 2.00000 152 -3.6201 2.00000 153 -3.5007 2.00000 154 -3.3783 2.00000 155 -2.4004 2.00000 156 -2.3412 2.00000 157 -2.1939 2.00000 158 -2.0926 2.00000 159 -1.8809 2.00000 160 -1.8569 1.99999 161 -1.5574 0.00003 162 -0.4011 0.00000 163 -0.0296 0.00000 164 0.3493 0.00000 165 1.0716 0.00000 166 1.2257 0.00000 167 1.4283 0.00000 168 1.8448 0.00000 169 1.8936 0.00000 170 1.9723 0.00000 171 1.9860 0.00000 172 2.1912 0.00000 173 2.4322 0.00000 174 2.5224 0.00000 175 2.6684 0.00000 176 2.7691 0.00000 177 2.8311 0.00000 178 2.9564 0.00000 179 2.9719 0.00000 180 2.9874 0.00000 181 2.9900 0.00000 182 3.1343 0.00000 183 3.1558 0.00000 184 3.2657 0.00000 185 3.2986 0.00000 186 3.4949 0.00000 187 3.5783 0.00000 188 3.6811 0.00000 189 3.7426 0.00000 190 3.7974 0.00000 191 3.8171 0.00000 192 3.9240 0.00000 193 4.1030 0.00000 194 4.1232 0.00000 195 4.1791 0.00000 196 4.2200 0.00000 197 4.3197 0.00000 198 4.4467 0.00000 199 4.5081 0.00000 200 4.6296 0.00000 201 4.7125 0.00000 202 4.8959 0.00000 203 4.9594 0.00000 204 5.0243 0.00000 205 5.2058 0.00000 206 5.2236 0.00000 207 5.2706 0.00000 208 5.3209 0.00000 209 5.3267 0.00000 210 5.3525 0.00000 211 5.4679 0.00000 212 5.4697 0.00000 213 5.5727 0.00000 214 5.6139 0.00000 215 5.6534 0.00000 216 5.6663 0.00000 217 5.7228 0.00000 218 5.7799 0.00000 219 5.8221 0.00000 220 5.8817 0.00000 221 5.9079 0.00000 222 5.9544 0.00000 223 5.9750 0.00000 224 6.0576 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5334 2.00000 2 -28.5245 2.00000 3 -26.4009 2.00000 4 -26.3965 2.00000 5 -25.7219 2.00000 6 -25.6796 2.00000 7 -25.4937 2.00000 8 -25.4603 2.00000 9 -25.3847 2.00000 10 -25.2717 2.00000 11 -25.0614 2.00000 12 -25.0420 2.00000 13 -24.6959 2.00000 14 -24.6828 2.00000 15 -24.4440 2.00000 16 -24.4303 2.00000 17 -24.3716 2.00000 18 -24.3607 2.00000 19 -24.2274 2.00000 20 -24.1946 2.00000 21 -24.1330 2.00000 22 -24.0543 2.00000 23 -23.2848 2.00000 24 -23.2734 2.00000 25 -23.0918 2.00000 26 -23.0909 2.00000 27 -22.1106 2.00000 28 -22.1097 2.00000 29 -21.7994 2.00000 30 -21.7993 2.00000 31 -21.5294 2.00000 32 -21.4895 2.00000 33 -21.2279 2.00000 34 -21.1769 2.00000 35 -20.2892 2.00000 36 -20.2570 2.00000 37 -20.2250 2.00000 38 -20.2127 2.00000 39 -20.0362 2.00000 40 -20.0003 2.00000 41 -14.8356 2.00000 42 -14.6621 2.00000 43 -14.2724 2.00000 44 -14.2610 2.00000 45 -13.8723 2.00000 46 -13.7902 2.00000 47 -13.3330 2.00000 48 -13.2982 2.00000 49 -13.1130 2.00000 50 -13.0281 2.00000 51 -12.7945 2.00000 52 -12.7649 2.00000 53 -12.5775 2.00000 54 -12.5138 2.00000 55 -11.9945 2.00000 56 -11.9266 2.00000 57 -11.6023 2.00000 58 -11.5250 2.00000 59 -11.4905 2.00000 60 -11.2993 2.00000 61 -11.2714 2.00000 62 -11.2379 2.00000 63 -10.9454 2.00000 64 -10.8265 2.00000 65 -10.7745 2.00000 66 -10.7250 2.00000 67 -10.6951 2.00000 68 -10.6305 2.00000 69 -10.5985 2.00000 70 -10.5143 2.00000 71 -10.2939 2.00000 72 -10.2242 2.00000 73 -10.1167 2.00000 74 -10.0721 2.00000 75 -10.0397 2.00000 76 -9.9832 2.00000 77 -9.9492 2.00000 78 -9.9305 2.00000 79 -9.7161 2.00000 80 -9.7042 2.00000 81 -9.6810 2.00000 82 -9.5845 2.00000 83 -9.5064 2.00000 84 -9.4042 2.00000 85 -9.0711 2.00000 86 -8.8547 2.00000 87 -8.7869 2.00000 88 -8.7183 2.00000 89 -8.5663 2.00000 90 -8.5210 2.00000 91 -8.4243 2.00000 92 -8.3937 2.00000 93 -8.3226 2.00000 94 -8.2831 2.00000 95 -8.2094 2.00000 96 -8.1218 2.00000 97 -8.0713 2.00000 98 -8.0633 2.00000 99 -8.0379 2.00000 100 -8.0229 2.00000 101 -8.0112 2.00000 102 -7.9675 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5.45048 6.90847 21.71599 0.001027 -0.026470 -0.006674 2.65922 5.61107 23.46473 0.009524 0.007999 0.015085 2.47162 3.12751 18.92657 -0.040480 -0.005897 -0.036666 6.26446 0.66077 23.46473 0.009524 0.007999 0.015085 6.07686 8.07780 18.92657 -0.040480 -0.005897 -0.036666 0.10421 -0.42709 23.86467 -0.023827 -0.015160 0.002587 0.47812 7.95500 18.93528 0.027743 0.000720 -0.026779 3.70944 4.52320 23.86467 -0.023827 -0.015160 0.002587 4.08335 3.00471 18.93528 0.027743 0.000720 -0.026779 ----------------------------------------------------------------------------------- total drift: -0.000299 0.035227 -0.005296 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7621198662 eV energy without entropy= -504.7621180019 energy(sigma->0) = -504.76211893 d Force = 0.2217618E-03[ 0.157E-03, 0.287E-03] d Energy = 0.2377930E-03-0.160E-04 d Force = 0.3312727E+01[ 0.331E+01, 0.331E+01] d Ewald = 0.3312727E+01 0.157E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2178129E-03 (-0.2345045E-01) number of electron 319.9999988 magnetization augmentation part 24.2973156 magnetization free energy = -0.499444845179E+03 energy without entropy= -0.499444843047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4350151E-03 (-0.4910844E-03) number of electron 319.9999988 magnetization augmentation part 24.2976481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 0.9622 free energy = -0.499445280194E+03 energy without entropy= -0.499445278021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2722775E-04 (-0.9550188E-05) number of electron 319.9999988 magnetization augmentation part 24.2972020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 1.0699 1.7593 free energy = -0.499445252966E+03 energy without entropy= -0.499445250581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3178171E-05 (-0.6606674E-05) number of electron 319.9999988 magnetization augmentation part 24.2972020 magnetization free energy = -0.499445249788E+03 energy without entropy= -0.499445247086E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6051 2 -41.6051 3 -44.6147 4 -44.6147 5-100.0940 6 -95.9658 7-100.0940 8 -95.9658 9 -79.8573 10 -75.6093 11 -79.8573 12 -75.6093 13 -80.1848 14 -75.2434 15 -80.1848 16 -75.2434 17 -79.4323 18 -76.1274 19 -79.4323 20 -76.1274 21 -79.7799 22 -75.8636 23 -79.7799 24 -75.8636 25 -78.5256 26 -77.0504 27 -78.5256 28 -77.0504 29 -78.3639 30 -76.6069 31 -78.3639 32 -76.6069 33 -77.4955 34 -77.2253 35 -77.4955 36 -77.2253 37 -80.7339 38 -80.7884 39 -80.7339 40 -80.7884 41 -80.7184 42 -80.5460 43 -80.7184 44 -80.5460 45 -81.7014 46 -79.9126 47 -81.7014 48 -79.9126 49 -42.4759 50 -39.3487 51 -42.4759 52 -39.3487 53 -42.3039 54 -40.4723 55 -42.3039 56 -40.4723 57 -42.2697 58 -39.8285 59 -42.2697 60 -39.8285 61 -41.7852 62 -39.7224 63 -41.7852 64 -39.7224 65 -41.3248 66 -39.6590 67 -41.3248 68 -39.6590 69 -39.9325 70 -40.9343 71 -39.9325 72 -40.9343 73 -43.7614 74 -44.2385 75 -43.7614 76 -44.2385 77 -44.1078 78 -44.1922 79 -44.1078 80 -44.1922 81 -44.0474 82 -44.0599 83 -44.0474 84 -44.0599 85 -43.4335 86 -44.0671 87 -43.4335 88 -44.0671 89 -45.5660 90 -43.3165 91 -45.5660 92 -43.3165 93 -45.5306 94 -43.2763 95 -45.5306 96 -43.2763 E-fermi : -1.7033 XC(G=0): -4.2399 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4.4416 0.00000 199 4.5038 0.00000 200 4.6269 0.00000 201 4.7077 0.00000 202 4.8946 0.00000 203 4.9564 0.00000 204 5.0231 0.00000 205 5.2009 0.00000 206 5.2210 0.00000 207 5.2675 0.00000 208 5.3137 0.00000 209 5.3241 0.00000 210 5.3500 0.00000 211 5.4625 0.00000 212 5.4690 0.00000 213 5.5712 0.00000 214 5.6116 0.00000 215 5.6516 0.00000 216 5.6647 0.00000 217 5.7172 0.00000 218 5.7756 0.00000 219 5.8180 0.00000 220 5.8802 0.00000 221 5.9070 0.00000 222 5.9532 0.00000 223 5.9744 0.00000 224 6.0567 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5317 2.00000 2 -28.5229 2.00000 3 -26.4038 2.00000 4 -26.3994 2.00000 5 -25.7252 2.00000 6 -25.6831 2.00000 7 -25.4974 2.00000 8 -25.4644 2.00000 9 -25.3848 2.00000 10 -25.2721 2.00000 11 -25.0636 2.00000 12 -25.0442 2.00000 13 -24.6999 2.00000 14 -24.6875 2.00000 15 -24.4462 2.00000 16 -24.4325 2.00000 17 -24.3662 2.00000 18 -24.3552 2.00000 19 -24.2285 2.00000 20 -24.1966 2.00000 21 -24.1309 2.00000 22 -24.0527 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2.00000 73 -10.1178 2.00000 74 -10.0744 2.00000 75 -10.0411 2.00000 76 -9.9853 2.00000 77 -9.9527 2.00000 78 -9.9345 2.00000 79 -9.7164 2.00000 80 -9.7055 2.00000 81 -9.6825 2.00000 82 -9.5865 2.00000 83 -9.5080 2.00000 84 -9.4043 2.00000 85 -9.0727 2.00000 86 -8.8554 2.00000 87 -8.7876 2.00000 88 -8.7191 2.00000 89 -8.5682 2.00000 90 -8.5225 2.00000 91 -8.4270 2.00000 92 -8.3961 2.00000 93 -8.3236 2.00000 94 -8.2835 2.00000 95 -8.2098 2.00000 96 -8.1227 2.00000 97 -8.0733 2.00000 98 -8.0636 2.00000 99 -8.0377 2.00000 100 -8.0223 2.00000 101 -8.0133 2.00000 102 -7.9678 2.00000 103 -7.9377 2.00000 104 -7.8283 2.00000 105 -7.8126 2.00000 106 -7.7630 2.00000 107 -7.7202 2.00000 108 -7.6882 2.00000 109 -7.6637 2.00000 110 -7.4882 2.00000 111 -7.4783 2.00000 112 -7.4678 2.00000 113 -7.4243 2.00000 114 -7.4237 2.00000 115 -7.0362 2.00000 116 -6.9927 2.00000 117 -6.7873 2.00000 118 -6.7754 2.00000 119 -6.7195 2.00000 120 -6.7101 2.00000 121 -6.6353 2.00000 122 -6.5810 2.00000 123 -6.3996 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----------------------------------------------------------------------------------- total drift: 0.008989 0.020290 0.021616 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7620896813 eV energy without entropy= -504.7620869789 energy(sigma->0) = -504.76208833 d Force =-0.6510186E-04[-0.444E-03, 0.313E-03] d Energy =-0.3018486E-04-0.349E-04 d Force = 0.6627456E+01[ 0.663E+01, 0.663E+01] d Ewald = 0.6627456E+01 0.230E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4275078E-03 (-0.8089021E-02) number of electron 319.9999988 magnetization augmentation part 24.2967882 magnetization free energy = -0.499444825458E+03 energy without entropy= -0.499444822697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1517013E-03 (-0.1698260E-03) number of electron 319.9999988 magnetization augmentation part 24.2966415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9627 0.9627 free energy = -0.499444977160E+03 energy without entropy= -0.499444974305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.9298074E-05 (-0.3001759E-05) number of electron 319.9999988 magnetization augmentation part 24.2966415 magnetization free energy = -0.499444967862E+03 energy without entropy= -0.499444965054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6047 2 -41.6047 3 -44.6142 4 -44.6142 5-100.0949 6 -95.9660 7-100.0949 8 -95.9660 9 -79.8593 10 -75.6133 11 -79.8593 12 -75.6133 13 -80.1871 14 -75.2404 15 -80.1871 16 -75.2404 17 -79.4321 18 -76.1257 19 -79.4321 20 -76.1257 21 -79.7801 22 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-.251E+02 0.489E+02 -.245E+03 0.276E+02 -.542E+02 0.251E+03 -.253E+01 0.534E+01 -.607E+01 -.267E-03 -.997E-04 0.137E-03 -.331E+02 0.221E+02 -.659E+01 0.395E+02 -.249E+02 0.267E+01 -.636E+01 0.270E+01 0.386E+01 -.225E-03 0.307E-03 -.723E-03 -.251E+02 0.489E+02 -.245E+03 0.276E+02 -.542E+02 0.251E+03 -.253E+01 0.534E+01 -.607E+01 -.267E-03 -.997E-04 0.137E-03 -.331E+02 0.221E+02 -.659E+01 0.395E+02 -.249E+02 0.267E+01 -.636E+01 0.270E+01 0.386E+01 -.225E-03 0.307E-03 -.723E-03 ----------------------------------------------------------------------------------------------- -.862E+01 0.477E+02 0.140E+03 0.639E-12 0.256E-12 0.905E-12 0.860E+01 -.477E+02 -.140E+03 0.259E-01 0.409E-01 -.918E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22951 -0.12445 15.12626 0.001184 0.000654 -0.015230 3.37572 4.82585 15.12626 0.001184 0.000654 -0.015230 6.94302 9.13159 21.23590 -0.003782 -0.003121 -0.017287 3.33778 4.18129 21.23590 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----------------------------------------------------------------------------------- total drift: 0.006348 0.049810 -0.009187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7621952353 eV energy without entropy= -504.7621924279 energy(sigma->0) = -504.76219383 d Force = 0.1198486E-03[-0.202E-04, 0.260E-03] d Energy = 0.1055539E-03 0.143E-04 d Force =-0.3884057E+01[-0.388E+01,-0.388E+01] d Ewald =-0.3884056E+01-0.653E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1463449E-02 (-0.3211018E-01) number of electron 319.9999988 magnetization augmentation part 24.2938696 magnetization free energy = -0.499446440609E+03 energy without entropy= -0.499446437860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6013725E-03 (-0.6757455E-03) number of electron 319.9999988 magnetization augmentation part 24.2944229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 0.9879 free energy = -0.499447041981E+03 energy without entropy= -0.499447039522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4112229E-04 (-0.1086949E-04) number of electron 319.9999988 magnetization augmentation part 24.2942820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 1.0626 1.7162 free energy = -0.499447000859E+03 energy without entropy= -0.499446998423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6094244E-05 (-0.7963721E-05) number of electron 319.9999988 magnetization augmentation part 24.2942820 magnetization free energy = -0.499446994765E+03 energy without entropy= -0.499446992433E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6040 2 -41.6040 3 -44.6130 4 -44.6130 5-100.0941 6 -95.9664 7-100.0941 8 -95.9664 9 -79.8600 10 -75.6208 11 -79.8600 12 -75.6208 13 -80.1888 14 -75.2419 15 -80.1888 16 -75.2419 17 -79.4317 18 -76.1184 19 -79.4317 20 -76.1184 21 -79.7764 22 -75.8659 23 -79.7764 24 -75.8659 25 -78.5240 26 -77.0502 27 -78.5240 28 -77.0502 29 -78.3625 30 -76.6058 31 -78.3625 32 -76.6058 33 -77.4936 34 -77.2250 35 -77.4936 36 -77.2250 37 -80.7334 38 -80.7851 39 -80.7334 40 -80.7851 41 -80.7190 42 -80.5438 43 -80.7190 44 -80.5438 45 -81.7003 46 -79.9091 47 -81.7003 48 -79.9091 49 -42.4704 50 -39.3481 51 -42.4704 52 -39.3481 53 -42.3041 54 -40.4722 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0.986E-05 -.164E-04 ----------------------------------------------------------------------------------------------- -.862E+01 0.477E+02 0.140E+03 -.109E-11 -.110E-12 -.155E-12 0.863E+01 -.476E+02 -.140E+03 -.719E-02 -.242E-02 -.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22925 -0.12392 15.12615 0.005580 0.002140 -0.014298 3.37599 4.82638 15.12615 0.005580 0.002140 -0.014298 6.94256 9.13143 21.23584 -0.006069 -0.001945 -0.013322 3.33733 4.18113 21.23584 -0.006069 -0.001945 -0.013322 3.24349 8.18507 19.00698 0.009766 -0.011429 0.018429 3.82359 1.51122 12.62882 0.003659 0.051854 -0.008824 6.84873 3.23478 19.00698 0.009766 -0.011429 0.018429 0.21836 6.46151 12.62882 0.003659 0.051854 -0.008824 0.88058 2.44351 18.78466 -0.004496 -0.013950 -0.008379 6.33764 7.40666 12.30764 0.017077 -0.004066 0.003242 4.48581 7.39380 18.78466 -0.004496 -0.013950 -0.008379 2.73241 2.45637 12.30764 0.017077 -0.004066 0.003242 3.33498 8.74210 20.47446 -0.011211 -0.005496 -0.007430 3.89957 0.35184 11.77556 0.001658 -0.013152 -0.009290 6.94022 3.79181 20.47446 -0.011211 -0.005496 -0.007430 0.29434 5.30213 11.77556 0.001658 -0.013152 -0.009290 3.10978 9.32420 18.12777 -0.007874 -0.004167 0.002402 3.57223 0.99775 14.10020 0.001336 -0.024883 0.006487 6.71502 4.37391 18.12777 -0.007874 -0.004167 0.002402 -0.03301 5.94804 14.10020 0.001336 -0.024883 0.006487 2.07798 7.26953 18.96627 0.019306 0.025953 0.013437 5.13010 2.27110 12.70318 -0.021656 -0.000445 -0.002433 5.68321 2.31924 18.96627 0.019306 0.025953 0.013437 1.52487 7.22140 12.70318 -0.021656 -0.000445 -0.002433 1.14380 0.60535 16.54231 -0.000438 0.005553 0.001768 5.41543 8.77979 14.21853 0.014439 0.002535 0.007152 4.74904 5.55565 16.54231 -0.000438 0.005553 0.001768 1.81020 3.82950 14.21853 0.014439 0.002535 0.007152 1.86305 5.22016 16.63566 0.000864 -0.022631 0.003911 4.86502 4.62535 13.83538 -0.002600 -0.012613 0.000036 5.46829 0.26986 16.63566 0.000864 -0.022631 0.003911 1.25979 9.57564 13.83538 -0.002600 -0.012613 0.000036 0.55195 7.73226 15.84570 -0.004988 0.011711 0.030193 6.71899 1.90041 14.64136 0.005175 -0.015634 0.031338 4.15718 2.78197 15.84570 -0.004988 0.011711 0.030193 3.11376 6.85071 14.64136 0.005175 -0.015634 0.031338 1.26806 0.57181 20.65088 -0.015073 -0.001131 0.010607 1.25384 7.89124 22.01110 -0.001394 0.017934 0.022245 4.87330 5.52210 20.65088 -0.015073 -0.001131 0.010607 4.85908 2.94094 22.01110 -0.001394 0.017934 0.022245 1.76847 5.50831 20.79518 -0.024435 0.005647 -0.021642 1.82687 2.91075 21.98005 0.023681 -0.000988 -0.008237 5.37371 0.55801 20.79518 -0.024435 0.005647 -0.021642 5.43210 7.86104 21.98005 0.023681 -0.000988 -0.008237 3.44307 5.12845 23.15219 -0.022016 0.011760 -0.004294 3.29567 3.34876 19.42042 0.002491 0.009686 0.021013 7.04831 0.17816 23.15219 -0.022016 0.011760 -0.004294 6.90091 8.29906 19.42042 0.002491 0.009686 0.021013 0.94323 1.34376 17.14355 0.003430 0.000606 0.009411 5.75117 8.25642 13.37979 0.006740 -0.009304 -0.011276 4.54846 6.29405 17.14355 0.003430 0.000606 0.009411 2.14594 3.30612 13.37979 0.006740 -0.009304 -0.011276 1.84040 0.07633 16.97685 -0.000677 0.006836 -0.005205 4.72606 9.43151 13.92702 -0.003228 0.016751 -0.004655 5.44564 5.02662 16.97685 -0.000677 0.006836 -0.005205 1.12083 4.48122 13.92702 -0.003228 0.016751 -0.004655 1.11885 4.64689 16.37449 0.016773 -0.007401 -0.019790 5.72119 5.13904 13.89201 0.011717 0.002421 -0.008439 4.72409 9.59719 16.37449 0.016773 -0.007401 -0.019790 2.11596 0.18875 13.89201 0.011717 0.002421 -0.008439 1.49601 6.13104 16.51116 -0.001130 -0.015722 0.010708 4.97744 3.85356 13.20699 0.009541 0.004861 0.004944 5.10125 1.18074 16.51116 -0.001130 -0.015722 0.010708 1.37221 8.80386 13.20699 0.009541 0.004861 0.004944 1.43755 7.90601 15.44774 0.005096 -0.007629 0.008517 6.12166 1.99909 13.79557 -0.017878 0.012747 -0.017419 5.04279 2.95572 15.44774 0.005096 -0.007629 0.008517 2.51643 6.94938 13.79557 -0.017878 0.012747 -0.017419 0.18885 7.03804 15.15257 -0.015456 -0.010070 -0.011510 0.34319 2.37847 14.43597 0.010730 0.011980 -0.002269 3.79409 2.08774 15.15257 -0.015456 -0.010070 -0.011510 3.94842 7.32876 14.43597 0.010730 0.011980 -0.002269 1.10960 1.17136 19.85909 -0.004367 -0.002070 -0.011340 1.22122 6.94982 21.69308 -0.000830 -0.015053 -0.015087 4.71483 6.12166 19.85909 -0.004367 -0.002070 -0.011340 4.82645 1.99953 21.69308 -0.000830 -0.015053 -0.015087 2.09188 0.04994 20.44909 0.001274 -0.008095 -0.000652 2.09689 8.19996 21.57616 0.008585 0.012140 -0.013637 5.69712 5.00023 20.44909 0.001274 -0.008095 -0.000652 5.70212 3.24967 21.57616 0.008585 0.012140 -0.013637 0.95949 4.96678 20.56494 0.006851 -0.002744 -0.001636 0.98767 3.19510 21.52713 -0.006681 0.021291 0.026977 4.56472 0.01648 20.56494 0.006851 -0.002744 -0.001636 4.59291 8.14539 21.52713 -0.006681 0.021291 0.026977 1.93724 6.11043 19.98441 -0.003206 -0.020061 0.017052 1.84629 1.95603 21.71821 -0.007198 0.004878 -0.005050 5.54247 1.16013 19.98441 -0.003206 -0.020061 0.017052 5.45153 6.90632 21.71821 -0.007198 0.004878 -0.005050 2.66027 5.61297 23.46489 0.016926 0.004243 0.010596 2.47200 3.12889 18.92437 -0.021891 0.001431 -0.017965 6.26550 0.66268 23.46489 0.016926 0.004243 0.010596 6.07723 8.07919 18.92437 -0.021891 0.001431 -0.017965 0.10138 -0.42885 23.86463 -0.022252 -0.017139 0.004000 0.47852 7.95730 18.93453 0.024346 0.002858 -0.020385 3.70661 4.52144 23.86463 -0.022252 -0.017139 0.004000 4.08376 3.00701 18.93453 0.024346 0.002858 -0.020385 ----------------------------------------------------------------------------------- total drift: 0.002769 0.029335 0.003537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7633879807 eV energy without entropy= -504.7633856487 energy(sigma->0) = -504.76338681 d Force = 0.1150382E-02[ 0.706E-03, 0.159E-02] d Energy = 0.1192745E-02-0.424E-04 d Force = 0.8526594E+01[ 0.853E+01, 0.852E+01] d Ewald = 0.8526594E+01-0.535E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001193 1 .order -0.001150 -0.001595 -0.000706 (g-gl).g = 0.480E-02 g.g = 0.565E-02 gl.gl = 0.444E-02 g(Force) = 0.565E-02 g(Stress)= 0.000E+00 ortho = 0.115E-03 gamma = 1.07929 trial = 0.27630 opt step = 0.42835 (harmonic = 0.49577) maximal distance =0.00320478 next E = -504.763589 (d E = -0.00139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6234800E-03 (-0.9702414E-02) number of electron 319.9999988 magnetization augmentation part 24.2925874 magnetization free energy = -0.499447624339E+03 energy without entropy= -0.499447622105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1775261E-03 (-0.2017244E-03) number of electron 319.9999988 magnetization augmentation part 24.2929083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 1.0117 free energy = -0.499447801865E+03 energy without entropy= -0.499447799798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1053243E-04 (-0.3594540E-05) number of electron 319.9999988 magnetization augmentation part 24.2928143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 1.0397 1.7830 free energy = -0.499447791333E+03 energy without entropy= -0.499447789286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1509761E-08 (-0.2515598E-05) number of electron 319.9999988 magnetization augmentation part 24.2928143 magnetization free energy = -0.499447791334E+03 energy without entropy= -0.499447789359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6039 2 -41.6039 3 -44.6125 4 -44.6125 5-100.0936 6 -95.9668 7-100.0936 8 -95.9668 9 -79.8603 10 -75.6246 11 -79.8603 12 -75.6246 13 -80.1892 14 -75.2436 15 -80.1892 16 -75.2436 17 -79.4319 18 -76.1139 19 -79.4319 20 -76.1139 21 -79.7737 22 -75.8658 23 -79.7737 24 -75.8658 25 -78.5226 26 -77.0507 27 -78.5226 28 -77.0507 29 -78.3627 30 -76.6047 31 -78.3627 32 -76.6047 33 -77.4939 34 -77.2253 35 -77.4939 36 -77.2253 37 -80.7336 38 -80.7843 39 -80.7336 40 -80.7843 41 -80.7172 42 -80.5428 43 -80.7172 44 -80.5428 45 -81.6990 46 -79.9074 47 -81.6990 48 -79.9074 49 -42.4674 50 -39.3488 51 -42.4674 52 -39.3488 53 -42.3032 54 -40.4737 55 -42.3032 56 -40.4737 57 -42.2661 58 -39.8287 59 -42.2661 60 -39.8287 61 -41.7760 62 -39.7184 63 -41.7760 64 -39.7184 65 -41.3170 66 -39.6587 67 -41.3170 68 -39.6587 69 -39.9309 70 -40.9347 71 -39.9309 72 -40.9347 73 -43.7560 74 -44.2235 75 -43.7560 76 -44.2235 77 -44.1075 78 -44.1809 79 -44.1075 80 -44.1809 81 -44.0344 82 -44.0409 83 -44.0344 84 -44.0409 85 -43.4396 86 -44.0547 87 -43.4396 88 -44.0547 89 -45.5663 90 -43.2924 91 -45.5663 92 -43.2924 93 -45.5233 94 -43.2616 95 -45.5233 96 -43.2616 E-fermi : -1.7053 XC(G=0): -4.2317 alpha+bet : -3.1374 Fermi energy: -1.7053323776 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5383 2.00000 2 -28.5206 2.00000 3 -26.4034 2.00000 4 -26.3947 2.00000 5 -25.7345 2.00000 6 -25.6478 2.00000 7 -25.5106 2.00000 8 -25.4392 2.00000 9 -25.4204 2.00000 10 -25.1975 2.00000 11 -25.0594 2.00000 12 -25.0187 2.00000 13 -24.6344 2.00000 14 -24.6273 2.00000 15 -24.3979 2.00000 16 -24.3767 2.00000 17 -24.3738 2.00000 18 -24.3519 2.00000 19 -24.3356 2.00000 20 -24.3282 2.00000 21 -24.1558 2.00000 22 -24.0482 2.00000 23 -23.2858 2.00000 24 -23.2631 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----------------------------------------------------------------------------------------------- -.865E+01 0.476E+02 0.141E+03 0.689E-12 0.355E-12 -.126E-11 0.866E+01 -.476E+02 -.140E+03 -.552E-02 -.926E-03 -.852E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22911 -0.12362 15.12609 0.008443 0.003071 -0.013866 3.37613 4.82667 15.12609 0.008443 0.003071 -0.013866 6.94231 9.13134 21.23580 -0.007546 -0.001327 -0.011129 3.33708 4.18105 21.23580 -0.007546 -0.001327 -0.011129 3.24373 8.18555 19.00661 -0.001412 -0.020884 0.019062 3.82359 1.51127 12.62836 0.017467 0.040420 0.015697 6.84897 3.23525 19.00661 -0.001412 -0.020884 0.019062 0.21836 6.46156 12.62836 0.017467 0.040420 0.015697 0.88078 2.44379 18.78483 -0.005294 -0.013604 -0.010236 6.33769 7.40639 12.30764 0.008642 0.004370 -0.001362 4.48601 7.39408 18.78483 -0.005294 -0.013604 -0.010236 2.73246 2.45610 12.30764 0.008642 0.004370 -0.001362 3.33463 8.74247 20.47412 -0.006973 -0.003522 -0.004870 3.89966 0.35177 11.77540 0.002314 -0.015069 -0.015495 6.93987 3.79218 20.47412 -0.006973 -0.003522 -0.004870 0.29443 5.30206 11.77540 0.002314 -0.015069 -0.015495 3.11001 9.32452 18.12728 -0.004668 -0.002090 0.001006 3.57253 0.99742 14.10017 0.003547 -0.021638 -0.003932 6.71525 4.37422 18.12728 -0.004668 -0.002090 0.001006 -0.03270 5.94771 14.10017 0.003547 -0.021638 -0.003932 2.07796 7.27004 18.96543 0.025298 0.031308 0.016876 5.13023 2.27113 12.70305 -0.026427 -0.001998 -0.005906 5.68319 2.31974 18.96543 0.025298 0.031308 0.016876 1.52499 7.22143 12.70305 -0.026427 -0.001998 -0.005906 1.14367 0.60525 16.54281 -0.004941 0.012398 0.005209 5.41577 8.78012 14.21841 0.021101 -0.005662 0.003708 4.74891 5.55554 16.54281 -0.004941 0.012398 0.005209 1.81053 3.82983 14.21841 0.021101 -0.005662 0.003708 1.86319 5.21919 16.63564 -0.011880 -0.015287 0.001390 4.86561 4.62531 13.83558 -0.010832 -0.023536 -0.004693 5.46842 0.26889 16.63564 -0.011880 -0.015287 0.001390 1.26037 9.57560 13.83558 -0.010832 -0.023536 -0.004693 0.55136 7.73226 15.84591 0.001638 0.019197 0.030955 6.71911 1.90071 14.64126 0.002703 -0.017590 0.034622 4.15660 2.78196 15.84591 0.001638 0.019197 0.030955 3.11387 6.85101 14.64126 0.002703 -0.017590 0.034622 1.26794 0.57155 20.65141 -0.018288 0.004225 0.003390 1.25354 7.89116 22.01191 0.010236 0.013890 0.014169 4.87318 5.52185 20.65141 -0.018288 0.004225 0.003390 4.85877 2.94087 22.01191 0.010236 0.013890 0.014169 1.76850 5.50917 20.79465 -0.038095 -0.009552 -0.020123 1.82701 2.91028 21.98071 0.005658 -0.005276 -0.023622 5.37373 0.55887 20.79465 -0.038095 -0.009552 -0.020123 5.43225 7.86057 21.98071 0.005658 -0.005276 -0.023622 3.44298 5.12833 23.15223 -0.023397 0.010547 -0.000149 3.29572 3.34932 19.42045 -0.006871 0.002029 0.001745 7.04822 0.17804 23.15223 -0.023397 0.010547 -0.000149 6.90095 8.29962 19.42045 -0.006871 0.002029 0.001745 0.94337 1.34382 17.14424 0.006207 -0.007147 0.004218 5.75148 8.25659 13.37961 0.005282 -0.007335 -0.006236 4.54860 6.29412 17.14424 0.006207 -0.007147 0.004218 2.14625 3.30629 13.37961 0.005282 -0.007335 -0.006236 1.84031 0.07591 16.97690 -0.000181 0.008226 -0.004119 4.72655 9.43165 13.92674 -0.009900 0.023190 -0.006085 5.44554 5.02621 16.97690 -0.000181 0.008226 -0.004119 1.12131 4.48136 13.92674 -0.009900 0.023190 -0.006085 1.11916 4.64609 16.37325 0.020499 -0.006812 -0.018645 5.72176 5.13870 13.89181 0.019211 0.007222 -0.006670 4.72439 9.59638 16.37325 0.020499 -0.006812 -0.018645 2.11652 0.18841 13.89181 0.019211 0.007222 -0.006670 1.49540 6.13015 16.51205 0.005045 -0.023935 0.011516 4.97755 3.85343 13.20698 0.009812 0.008187 0.008532 5.10063 1.17985 16.51205 0.005045 -0.023935 0.011516 1.37231 8.80372 13.20698 0.009812 0.008187 0.008532 1.43718 7.90591 15.44806 0.000327 -0.008989 0.010927 6.12169 1.99887 13.79565 -0.018992 0.014870 -0.019679 5.04241 2.95561 15.44806 0.000327 -0.008989 0.010927 2.51646 6.94916 13.79565 -0.018992 0.014870 -0.019679 0.18847 7.03823 15.15287 -0.017075 -0.014317 -0.014870 0.34307 2.37895 14.43571 0.012978 0.012816 -0.002920 3.79370 2.08793 15.15287 -0.017075 -0.014317 -0.014870 3.94831 7.32925 14.43571 0.012978 0.012816 -0.002920 1.10918 1.17075 19.85922 -0.002585 -0.004286 -0.004601 1.22134 6.94968 21.69328 -0.000537 -0.007932 -0.013242 4.71442 6.12105 19.85922 -0.002585 -0.004286 -0.004601 4.82658 1.99939 21.69328 -0.000537 -0.007932 -0.013242 2.09136 0.04929 20.44918 0.004669 -0.009073 -0.000392 2.09694 8.20025 21.57730 -0.002612 0.007819 -0.009008 5.69659 4.99959 20.44918 0.004669 -0.009073 -0.000392 5.70217 3.24996 21.57730 -0.002612 0.007819 -0.009008 0.95919 4.96714 20.56457 0.020719 0.007550 0.001479 0.98760 3.19484 21.52712 0.011794 0.012429 0.036546 4.56443 0.01685 20.56457 0.020719 0.007550 0.001479 4.59283 8.14513 21.52712 0.011794 0.012429 0.036546 1.93712 6.11119 19.98396 -0.002763 -0.018287 0.012604 1.84670 1.95515 21.71906 -0.010248 0.019936 -0.003626 5.54235 1.16089 19.98396 -0.002763 -0.018287 0.012604 5.45193 6.90544 21.71906 -0.010248 0.019936 -0.003626 2.66071 5.61372 23.46497 0.017226 0.004454 0.009706 2.47203 3.12941 18.92343 -0.005905 0.006890 -0.004531 6.26595 0.66343 23.46497 0.017226 0.004454 0.009706 6.07726 8.07971 18.92343 -0.005905 0.006890 -0.004531 0.10023 -0.42958 23.86464 -0.022587 -0.015503 0.001135 0.47875 7.95819 18.93417 0.019193 0.005606 -0.014483 3.70546 4.52071 23.86464 -0.022587 -0.015503 0.001135 4.08399 3.00790 18.93417 0.019193 0.005606 -0.014483 ----------------------------------------------------------------------------------- total drift: 0.002148 0.034085 0.003145 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7637230492 eV energy without entropy= -504.7637210742 energy(sigma->0) = -504.76372206 d Force = 0.2871985E-03[ 0.186E-03, 0.389E-03] d Energy = 0.3350685E-03-0.479E-04 d Force = 0.4693837E+01[ 0.469E+01, 0.469E+01] d Ewald = 0.4693836E+01 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2854206E-03 (-0.3871321E-01) number of electron 319.9999988 magnetization augmentation part 24.2894739 magnetization free energy = -0.499448076753E+03 energy without entropy= -0.499448074842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7098343E-03 (-0.8030430E-03) number of electron 319.9999988 magnetization augmentation part 24.2901274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9995 0.9995 free energy = -0.499448786588E+03 energy without entropy= -0.499448784920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4535013E-04 (-0.1364307E-04) number of electron 319.9999988 magnetization augmentation part 24.2899486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 1.0561 1.7502 free energy = -0.499448741237E+03 energy without entropy= -0.499448739597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4930218E-05 (-0.9865887E-05) number of electron 319.9999988 magnetization augmentation part 24.2899486 magnetization free energy = -0.499448736307E+03 energy without entropy= -0.499448734753E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6037 2 -41.6037 3 -44.6118 4 -44.6118 5-100.0928 6 -95.9672 7-100.0928 8 -95.9672 9 -79.8613 10 -75.6326 11 -79.8613 12 -75.6326 13 -80.1911 14 -75.2455 15 -80.1911 16 -75.2455 17 -79.4316 18 -76.1057 19 -79.4316 20 -76.1057 21 -79.7690 22 -75.8649 23 -79.7690 24 -75.8649 25 -78.5209 26 -77.0517 27 -78.5209 28 -77.0517 29 -78.3624 30 -76.6034 31 -78.3624 32 -76.6034 33 -77.4937 34 -77.2265 35 -77.4937 36 -77.2265 37 -80.7328 38 -80.7815 39 -80.7328 40 -80.7815 41 -80.7152 42 -80.5406 43 -80.7152 44 -80.5406 45 -81.6971 46 -79.9042 47 -81.6971 48 -79.9042 49 -42.4617 50 -39.3497 51 -42.4617 52 -39.3497 53 -42.3019 54 -40.4766 55 -42.3019 56 -40.4766 57 -42.2627 58 -39.8291 59 -42.2627 60 -39.8291 61 -41.7718 62 -39.7142 63 -41.7718 64 -39.7142 65 -41.3136 66 -39.6617 67 -41.3136 68 -39.6617 69 -39.9335 70 -40.9371 71 -39.9335 72 -40.9371 73 -43.7539 74 -44.2148 75 -43.7539 76 -44.2148 77 -44.1072 78 -44.1758 79 -44.1072 80 -44.1758 81 -44.0222 82 -44.0283 83 -44.0222 84 -44.0283 85 -43.4386 86 -44.0447 87 -43.4386 88 -44.0447 89 -45.5639 90 -43.2783 91 -45.5639 92 -43.2783 93 -45.5193 94 -43.2535 95 -45.5193 96 -43.2535 E-fermi : -1.7065 XC(G=0): -4.2316 alpha+bet : -3.1374 Fermi energy: -1.7065026337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5365 2.00000 2 -28.5189 2.00000 3 -26.4008 2.00000 4 -26.3921 2.00000 5 -25.7284 2.00000 6 -25.6416 2.00000 7 -25.5075 2.00000 8 -25.4340 2.00000 9 -25.4116 2.00000 10 -25.1905 2.00000 11 -25.0529 2.00000 12 -25.0119 2.00000 13 -24.6294 2.00000 14 -24.6219 2.00000 15 -24.3959 2.00000 16 -24.3755 2.00000 17 -24.3738 2.00000 18 -24.3519 2.00000 19 -24.3301 2.00000 20 -24.3235 2.00000 21 -24.1562 2.00000 22 -24.0473 2.00000 23 -23.2822 2.00000 24 -23.2594 2.00000 25 -23.0877 2.00000 26 -23.0859 2.00000 27 -22.1170 2.00000 28 -22.1162 2.00000 29 -21.7729 2.00000 30 -21.7660 2.00000 31 -21.5807 2.00000 32 -21.5015 2.00000 33 -21.2586 2.00000 34 -21.1515 2.00000 35 -20.3195 2.00000 36 -20.2643 2.00000 37 -20.2167 2.00000 38 -20.1873 2.00000 39 -20.0380 2.00000 40 -19.9630 2.00000 41 -14.8526 2.00000 42 -14.4606 2.00000 43 -14.2710 2.00000 44 -14.2490 2.00000 45 -13.8583 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289300 Edisp (eV): -5.31500 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78614.91229 78943.38922-85498.84523 -401.59747 372.09379 339.68550 Hartree 83372.94434 83692.44307-77742.42077 -201.54939 186.73271 195.12618 E(xc) -1470.48532 -1470.21169 -1473.77227 -0.99265 0.93305 0.92408 Local ************************158875.68519 564.59436 -524.32344 -505.35245 n-local -842.80593 -835.67822 -856.76656 -2.90588 0.78197 1.15252 augment 206.53633 209.40089 219.97940 2.43702 -2.24009 -1.80757 Kinetic 6059.20812 6087.83507 6266.30354 40.21585 -33.70214 -30.60374 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71906 -6.47573 -5.85245 0.06130 -0.16487 0.00972 ------------------------------------------------------------------------------------- Total 2.58350 0.75931 -2.95050 0.26314 0.11098 -0.86576 in kB 2.23008 0.65544 -2.54688 0.22714 0.09580 -0.74732 external pressure = 0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.410E+01 0.208E+01 0.144E+03 -.350E+01 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-.246E+02 0.491E+02 -.245E+03 0.271E+02 -.544E+02 0.251E+03 -.248E+01 0.536E+01 -.606E+01 0.366E-03 0.157E-04 -.113E-03 -.330E+02 0.219E+02 -.659E+01 0.393E+02 -.246E+02 0.270E+01 -.633E+01 0.268E+01 0.386E+01 -.112E-03 0.271E-04 -.127E-03 -.246E+02 0.491E+02 -.245E+03 0.271E+02 -.544E+02 0.251E+03 -.248E+01 0.536E+01 -.606E+01 0.366E-03 0.157E-04 -.113E-03 -.330E+02 0.219E+02 -.659E+01 0.393E+02 -.246E+02 0.270E+01 -.633E+01 0.268E+01 0.386E+01 -.112E-03 0.271E-04 -.127E-03 ----------------------------------------------------------------------------------------------- -.869E+01 0.476E+02 0.141E+03 -.142E-13 0.735E-12 0.428E-12 0.871E+01 -.475E+02 -.141E+03 -.774E-02 -.400E-02 -.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22882 -0.12304 15.12597 0.013561 0.003657 -0.013355 3.37642 4.82726 15.12597 0.013561 0.003657 -0.013355 6.94181 9.13116 21.23573 -0.010660 0.000123 -0.007122 3.33658 4.18087 21.23573 -0.010660 0.000123 -0.007122 3.24421 8.18650 19.00587 -0.023244 -0.039153 0.019201 3.82360 1.51137 12.62746 0.044232 0.018659 0.061594 6.84945 3.23621 19.00587 -0.023244 -0.039153 0.019201 0.21836 6.46167 12.62746 0.044232 0.018659 0.061594 0.88118 2.44434 18.78516 -0.005262 -0.012527 -0.010379 6.33780 7.40586 12.30763 -0.014330 0.026251 -0.010585 4.48642 7.39464 18.78516 -0.005262 -0.012527 -0.010379 2.73257 2.45556 12.30763 -0.014330 0.026251 -0.010585 3.33394 8.74321 20.47344 0.002720 -0.001802 0.002622 3.89984 0.35163 11.77510 0.001542 -0.018123 -0.026956 6.93918 3.79292 20.47344 0.002720 -0.001802 0.002622 0.29461 5.30192 11.77510 0.001542 -0.018123 -0.026956 3.11047 9.32515 18.12630 0.001627 0.002984 0.001937 3.57314 0.99675 14.10011 0.004129 -0.010267 -0.023476 6.71571 4.37485 18.12630 0.001627 0.002984 0.001937 -0.03210 5.94705 14.10011 0.004129 -0.010267 -0.023476 2.07791 7.27106 18.96376 0.038728 0.037458 0.019711 5.13048 2.27118 12.70277 -0.037943 -0.004827 -0.010387 5.68315 2.32076 18.96376 0.038728 0.037458 0.019711 1.52525 7.22148 12.70277 -0.037943 -0.004827 -0.010387 1.14341 0.60503 16.54381 -0.011084 0.026493 0.013001 5.41644 8.78078 14.21817 0.034661 -0.024433 -0.004922 4.74865 5.55532 16.54381 -0.011084 0.026493 0.013001 1.81120 3.83048 14.21817 0.034661 -0.024433 -0.004922 1.86345 5.21724 16.63560 -0.033360 0.008193 -0.000955 4.86677 4.62522 13.83598 -0.029193 -0.042064 -0.010787 5.46869 0.26695 16.63560 -0.033360 0.008193 -0.000955 1.26154 9.57551 13.83598 -0.029193 -0.042064 -0.010787 0.55019 7.73225 15.84633 0.018473 0.026978 0.033347 6.71934 1.90131 14.64107 0.000133 -0.024564 0.039828 4.15543 2.78196 15.84633 0.018473 0.026978 0.033347 3.11410 6.85160 14.64107 0.000133 -0.024564 0.039828 1.26770 0.57104 20.65246 -0.023920 0.016273 -0.012824 1.25293 7.89102 22.01353 0.033083 0.006194 -0.003335 4.87294 5.52134 20.65246 -0.023920 0.016273 -0.012824 4.85816 2.94073 22.01353 0.033083 0.006194 -0.003335 1.76856 5.51089 20.79358 -0.068157 -0.043192 -0.014283 1.82731 2.90933 21.98203 -0.027061 -0.010933 -0.058357 5.37379 0.56060 20.79358 -0.068157 -0.043192 -0.014283 5.43254 7.85962 21.98203 -0.027061 -0.010933 -0.058357 3.44280 5.12810 23.15231 -0.024261 0.007941 0.006551 3.29581 3.35044 19.42052 -0.027801 -0.017798 -0.038755 7.04803 0.17780 23.15231 -0.024261 0.007941 0.006551 6.90104 8.30073 19.42052 -0.027801 -0.017798 -0.038755 0.94365 1.34395 17.14563 0.011803 -0.022753 -0.006327 5.75211 8.25693 13.37923 0.002226 -0.003548 0.003614 4.54888 6.29424 17.14563 0.011803 -0.022753 -0.006327 2.14687 3.30663 13.37923 0.002226 -0.003548 0.003614 1.84011 0.07509 16.97702 0.000669 0.010879 -0.002181 4.72752 9.43194 13.92618 -0.023044 0.035766 -0.009081 5.44534 5.02538 16.97702 0.000669 0.010879 -0.002181 1.12228 4.48164 13.92618 -0.023044 0.035766 -0.009081 1.11977 4.64447 16.37078 0.027410 -0.005539 -0.016179 5.72290 5.13802 13.89141 0.033636 0.016860 -0.003220 4.72500 9.59477 16.37078 0.027410 -0.005539 -0.016179 2.11766 0.18772 13.89141 0.033636 0.016860 -0.003220 1.49416 6.12837 16.51384 0.017530 -0.040732 0.013195 4.97776 3.85316 13.20696 0.009850 0.014942 0.015705 5.09940 1.17807 16.51384 0.017530 -0.040732 0.013195 1.37253 8.80345 13.20696 0.009850 0.014942 0.015705 1.43643 7.90570 15.44869 -0.009077 -0.011951 0.015659 6.12175 1.99842 13.79581 -0.021443 0.018933 -0.024343 5.04166 2.95541 15.44869 -0.009077 -0.011951 0.015659 2.51652 6.94872 13.79581 -0.021443 0.018933 -0.024343 0.18769 7.03861 15.15347 -0.020189 -0.023107 -0.021972 0.34285 2.37992 14.43520 0.017513 0.014351 -0.004187 3.79293 2.08831 15.15347 -0.020189 -0.023107 -0.021972 3.94809 7.33021 14.43520 0.017513 0.014351 -0.004187 1.10836 1.16953 19.85947 0.001061 -0.008717 0.008759 1.22159 6.94941 21.69368 0.000160 0.006281 -0.009830 4.71360 6.11983 19.85947 0.001061 -0.008717 0.008759 4.82683 1.99912 21.69368 0.000160 0.006281 -0.009830 2.09030 0.04800 20.44936 0.011954 -0.011096 -0.000302 2.09703 8.20083 21.57957 -0.024994 -0.000939 -0.000279 5.69554 4.99830 20.44936 0.011954 -0.011096 -0.000302 5.70226 3.25054 21.57957 -0.024994 -0.000939 -0.000279 0.95861 4.96788 20.56382 0.048924 0.027944 0.008235 0.98745 3.19432 21.52709 0.048426 -0.005196 0.055576 4.56384 0.01759 20.56382 0.048924 0.027944 0.008235 4.59268 8.14461 21.52709 0.048426 -0.005196 0.055576 1.93688 6.11271 19.98306 -0.001766 -0.014309 0.003132 1.84750 1.95338 21.72075 -0.016821 0.049712 -0.001212 5.54212 1.16241 19.98306 -0.001766 -0.014309 0.003132 5.45274 6.90368 21.72075 -0.016821 0.049712 -0.001212 2.66160 5.61522 23.46515 0.017805 0.004405 0.007973 2.47210 3.13045 18.92153 0.026024 0.017341 0.022638 6.26683 0.66493 23.46515 0.017805 0.004405 0.007973 6.07733 8.08075 18.92153 0.026024 0.017341 0.022638 0.09793 -0.43104 23.86465 -0.023077 -0.012320 -0.004183 0.47922 7.95997 18.93344 0.008808 0.011272 -0.002503 3.70316 4.51925 23.86465 -0.023077 -0.012320 -0.004183 4.08445 3.00967 18.93344 0.008808 0.011272 -0.002503 ----------------------------------------------------------------------------------- total drift: 0.006065 0.048417 -0.002094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7637398683 eV energy without entropy= -504.7637383144 energy(sigma->0) = -504.76373909 d Force =-0.9864980E-04[-0.569E-03, 0.372E-03] d Energy = 0.1681907E-04-0.115E-03 d Force = 0.9391032E+01[ 0.939E+01, 0.939E+01] d Ewald = 0.9391033E+01-0.482E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7104138E-03 (-0.1410894E-01) number of electron 319.9999988 magnetization augmentation part 24.2919493 magnetization free energy = -0.499448030824E+03 energy without entropy= -0.499448029331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2577150E-03 (-0.2895274E-03) number of electron 319.9999988 magnetization augmentation part 24.2916064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 0.9897 free energy = -0.499448288539E+03 energy without entropy= -0.499448286940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1810900E-04 (-0.4722425E-05) number of electron 319.9999988 magnetization augmentation part 24.2916348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 1.0832 1.6976 free energy = -0.499448270430E+03 energy without entropy= -0.499448268814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3238576E-05 (-0.3333947E-05) number of electron 319.9999988 magnetization augmentation part 24.2916348 magnetization free energy = -0.499448267191E+03 energy without entropy= -0.499448265543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6038 2 -41.6038 3 -44.6118 4 -44.6118 5-100.0929 6 -95.9676 7-100.0929 8 -95.9676 9 -79.8602 10 -75.6276 11 -79.8602 12 -75.6276 13 -80.1886 14 -75.2466 15 -80.1886 16 -75.2466 17 -79.4327 18 -76.1099 19 -79.4327 20 -76.1099 21 -79.7710 22 -75.8666 23 -79.7710 24 -75.8666 25 -78.5207 26 -77.0515 27 -78.5207 28 -77.0515 29 -78.3633 30 -76.6035 31 -78.3633 32 -76.6035 33 -77.4949 34 -77.2253 35 -77.4949 36 -77.2253 37 -80.7342 38 -80.7842 39 -80.7342 40 -80.7842 41 -80.7142 42 -80.5418 43 -80.7142 44 -80.5418 45 -81.6971 46 -79.9057 47 -81.6971 48 -79.9057 49 -42.4647 50 -39.3499 51 -42.4647 52 -39.3499 53 -42.3022 54 -40.4752 55 -42.3022 56 -40.4752 57 -42.2649 58 -39.8289 59 -42.2649 60 -39.8289 61 -41.7740 62 -39.7169 63 -41.7740 64 -39.7169 65 -41.3156 66 -39.6602 67 -41.3156 68 -39.6602 69 -39.9320 70 -40.9359 71 -39.9320 72 -40.9359 73 -43.7549 74 -44.2196 75 -43.7549 76 -44.2196 77 -44.1071 78 -44.1784 79 -44.1071 80 -44.1784 81 -44.0287 82 -44.0354 83 -44.0287 84 -44.0354 85 -43.4391 86 -44.0506 87 -43.4391 88 -44.0506 89 -45.5641 90 -43.2865 91 -45.5641 92 -43.2865 93 -45.5205 94 -43.2579 95 -45.5205 96 -43.2579 E-fermi : -1.7062 XC(G=0): -4.2316 alpha+bet : -3.1374 Fermi energy: -1.7062108927 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5372 2.00000 2 -28.5196 2.00000 3 -26.4012 2.00000 4 -26.3925 2.00000 5 -25.7318 2.00000 6 -25.6451 2.00000 7 -25.5093 2.00000 8 -25.4371 2.00000 9 -25.4164 2.00000 10 -25.1942 2.00000 11 -25.0565 2.00000 12 -25.0157 2.00000 13 -24.6320 2.00000 14 -24.6248 2.00000 15 -24.3966 2.00000 16 -24.3759 2.00000 17 -24.3745 2.00000 18 -24.3526 2.00000 19 -24.3331 2.00000 20 -24.3260 2.00000 21 -24.1554 2.00000 22 -24.0472 2.00000 23 -23.2837 2.00000 24 -23.2609 2.00000 25 -23.0895 2.00000 26 -23.0877 2.00000 27 -22.1173 2.00000 28 -22.1166 2.00000 29 -21.7718 2.00000 30 -21.7648 2.00000 31 -21.5798 2.00000 32 -21.5007 2.00000 33 -21.2593 2.00000 34 -21.1518 2.00000 35 -20.3167 2.00000 36 -20.2621 2.00000 37 -20.2161 2.00000 38 -20.1858 2.00000 39 -20.0438 2.00000 40 -19.9688 2.00000 41 -14.8533 2.00000 42 -14.4610 2.00000 43 -14.2722 2.00000 44 -14.2503 2.00000 45 -13.8607 2.00000 46 -13.7292 2.00000 47 -13.4717 2.00000 48 -13.1400 2.00000 49 -12.9819 2.00000 50 -12.8745 2.00000 51 -12.8527 2.00000 52 -12.8031 2.00000 53 -12.5894 2.00000 54 -12.5734 2.00000 55 -12.0863 2.00000 56 -11.8471 2.00000 57 -11.7774 2.00000 58 -11.6299 2.00000 59 -11.5799 2.00000 60 -11.3599 2.00000 61 -11.3335 2.00000 62 -11.2225 2.00000 63 -10.9772 2.00000 64 -10.7836 2.00000 65 -10.7743 2.00000 66 -10.7513 2.00000 67 -10.6575 2.00000 68 -10.6435 2.00000 69 -10.5831 2.00000 70 -10.4580 2.00000 71 -10.4323 2.00000 72 -10.2208 2.00000 73 -10.1729 2.00000 74 -10.0580 2.00000 75 -10.0190 2.00000 76 -9.9979 2.00000 77 -9.9412 2.00000 78 -9.7623 2.00000 79 -9.7546 2.00000 80 -9.7203 2.00000 81 -9.6704 2.00000 82 -9.5997 2.00000 83 -9.5683 2.00000 84 -9.4300 2.00000 85 -9.1246 2.00000 86 -8.8634 2.00000 87 -8.6956 2.00000 88 -8.6825 2.00000 89 -8.5302 2.00000 90 -8.5034 2.00000 91 -8.4673 2.00000 92 -8.3671 2.00000 93 -8.3498 2.00000 94 -8.3315 2.00000 95 -8.1983 2.00000 96 -8.1215 2.00000 97 -8.0784 2.00000 98 -8.0168 2.00000 99 -7.9830 2.00000 100 -7.9702 2.00000 101 -7.9139 2.00000 102 -7.9091 2.00000 103 -7.8915 2.00000 104 -7.8337 2.00000 105 -7.8215 2.00000 106 -7.7560 2.00000 107 -7.7477 2.00000 108 -7.7465 2.00000 109 -7.7266 2.00000 110 -7.5245 2.00000 111 -7.4882 2.00000 112 -7.4365 2.00000 113 -7.4362 2.00000 114 -7.2796 2.00000 115 -7.0901 2.00000 116 -6.9036 2.00000 117 -6.7625 2.00000 118 -6.7216 2.00000 119 -6.7213 2.00000 120 -6.6842 2.00000 121 -6.6801 2.00000 122 -6.6593 2.00000 123 -6.4435 2.00000 124 -6.4279 2.00000 125 -6.3211 2.00000 126 -6.2906 2.00000 127 -6.2403 2.00000 128 -6.2125 2.00000 129 -6.1920 2.00000 130 -6.0369 2.00000 131 -6.0014 2.00000 132 -5.9782 2.00000 133 -5.3531 2.00000 134 -5.2804 2.00000 135 -5.2796 2.00000 136 -5.1610 2.00000 137 -4.9982 2.00000 138 -4.9365 2.00000 139 -4.7860 2.00000 140 -4.6929 2.00000 141 -4.4612 2.00000 142 -4.4369 2.00000 143 -4.3643 2.00000 144 -4.2255 2.00000 145 -4.2077 2.00000 146 -4.1028 2.00000 147 -3.8716 2.00000 148 -3.8432 2.00000 149 -3.7460 2.00000 150 -3.7362 2.00000 151 -3.6385 2.00000 152 -3.6185 2.00000 153 -3.4983 2.00000 154 -3.3751 2.00000 155 -2.3963 2.00000 156 -2.3380 2.00000 157 -2.1943 2.00000 158 -2.0929 2.00000 159 -1.8848 2.00000 160 -1.8600 1.99999 161 -1.5588 0.00003 162 -0.3989 0.00000 163 -0.0313 0.00000 164 0.3479 0.00000 165 1.0659 0.00000 166 1.2255 0.00000 167 1.4260 0.00000 168 1.8435 0.00000 169 1.8950 0.00000 170 1.9685 0.00000 171 1.9893 0.00000 172 2.1946 0.00000 173 2.4279 0.00000 174 2.5190 0.00000 175 2.6695 0.00000 176 2.7601 0.00000 177 2.8267 0.00000 178 2.9595 0.00000 179 2.9767 0.00000 180 2.9884 0.00000 181 2.9913 0.00000 182 3.1284 0.00000 183 3.1623 0.00000 184 3.2645 0.00000 185 3.2948 0.00000 186 3.4943 0.00000 187 3.5842 0.00000 188 3.6825 0.00000 189 3.7510 0.00000 190 3.8073 0.00000 191 3.8193 0.00000 192 3.9233 0.00000 193 4.1002 0.00000 194 4.1251 0.00000 195 4.1763 0.00000 196 4.2211 0.00000 197 4.3159 0.00000 198 4.4543 0.00000 199 4.5256 0.00000 200 4.6278 0.00000 201 4.7103 0.00000 202 4.9098 0.00000 203 4.9539 0.00000 204 5.0318 0.00000 205 5.1960 0.00000 206 5.2167 0.00000 207 5.2654 0.00000 208 5.3240 0.00000 209 5.3383 0.00000 210 5.3474 0.00000 211 5.4665 0.00000 212 5.4724 0.00000 213 5.5660 0.00000 214 5.6133 0.00000 215 5.6593 0.00000 216 5.6647 0.00000 217 5.7268 0.00000 218 5.7821 0.00000 219 5.8030 0.00000 220 5.8823 0.00000 221 5.9048 0.00000 222 5.9639 0.00000 223 5.9793 0.00000 224 6.0550 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5306 2.00000 2 -28.5218 2.00000 3 -26.3987 2.00000 4 -26.3943 2.00000 5 -25.7141 2.00000 6 -25.6719 2.00000 7 -25.4895 2.00000 8 -25.4547 2.00000 9 -25.3722 2.00000 10 -25.2606 2.00000 11 -25.0522 2.00000 12 -25.0324 2.00000 13 -24.6879 2.00000 14 -24.6752 2.00000 15 -24.4441 2.00000 16 -24.4305 2.00000 17 -24.3681 2.00000 18 -24.3571 2.00000 19 -24.2223 2.00000 20 -24.1867 2.00000 21 -24.1334 2.00000 22 -24.0516 2.00000 23 -23.2788 2.00000 24 -23.2672 2.00000 25 -23.0895 2.00000 26 -23.0886 2.00000 27 -22.1136 2.00000 28 -22.1129 2.00000 29 -21.8039 2.00000 30 -21.8038 2.00000 31 -21.5331 2.00000 32 -21.4933 2.00000 33 -21.2232 2.00000 34 -21.1727 2.00000 35 -20.2975 2.00000 36 -20.2670 2.00000 37 -20.2234 2.00000 38 -20.2111 2.00000 39 -20.0191 2.00000 40 -19.9820 2.00000 41 -14.8325 2.00000 42 -14.6595 2.00000 43 -14.2678 2.00000 44 -14.2562 2.00000 45 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0.195E-05 -.263E-04 ----------------------------------------------------------------------------------------------- -.868E+01 0.476E+02 0.141E+03 -.810E-12 0.195E-12 -.338E-13 0.869E+01 -.476E+02 -.141E+03 0.524E-02 0.164E-02 0.310E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22899 -0.12339 15.12605 0.010376 0.002755 -0.013509 3.37624 4.82690 15.12605 0.010376 0.002755 -0.013509 6.94211 9.13127 21.23577 -0.008605 -0.000834 -0.009539 3.33688 4.18098 21.23577 -0.008605 -0.000834 -0.009539 3.24392 8.18593 19.00632 -0.011011 -0.029016 0.019057 3.82360 1.51131 12.62801 0.027950 0.031179 0.035806 6.84916 3.23563 19.00632 -0.011011 -0.029016 0.019057 0.21836 6.46160 12.62801 0.027950 0.031179 0.035806 0.88094 2.44401 18.78496 -0.005372 -0.011233 -0.010109 6.33774 7.40618 12.30763 -0.000496 0.011160 -0.006420 4.48617 7.39430 18.78496 -0.005372 -0.011233 -0.010109 2.73250 2.45589 12.30763 -0.000496 0.011160 -0.006420 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5.75173 8.25672 13.37946 0.003999 -0.005804 -0.002044 4.54871 6.29416 17.14479 0.008265 -0.013467 0.000345 2.14649 3.30643 13.37946 0.003999 -0.005804 -0.002044 1.84023 0.07559 16.97695 0.000066 0.009032 -0.003235 4.72693 9.43177 13.92652 -0.015286 0.028437 -0.007284 5.44546 5.02588 16.97695 0.000066 0.009032 -0.003235 1.12169 4.48147 13.92652 -0.015286 0.028437 -0.007284 1.11940 4.64545 16.37228 0.023673 -0.006511 -0.017599 5.72221 5.13843 13.89165 0.025224 0.010712 -0.005200 4.72463 9.59574 16.37228 0.023673 -0.006511 -0.017599 2.11697 0.18814 13.89165 0.025224 0.010712 -0.005200 1.49491 6.12945 16.51276 0.009759 -0.030873 0.012231 4.97763 3.85332 13.20697 0.010128 0.010599 0.011423 5.10014 1.17915 16.51276 0.009759 -0.030873 0.012231 1.37240 8.80361 13.20697 0.010128 0.010599 0.011423 1.43688 7.90583 15.44831 -0.003744 -0.010245 0.012791 6.12172 1.99869 13.79571 -0.019830 0.016456 -0.021287 5.04212 2.95553 15.44831 -0.003744 -0.010245 0.012791 2.51648 6.94899 13.79571 -0.019830 0.016456 -0.021287 0.18816 7.03838 15.15311 -0.018521 -0.017721 -0.017358 0.34299 2.37933 14.43551 0.014485 0.013339 -0.003526 3.79339 2.08808 15.15311 -0.018521 -0.017721 -0.017358 3.94822 7.32963 14.43551 0.014485 0.013339 -0.003526 1.10886 1.17027 19.85932 -0.001473 -0.006317 0.000956 1.22144 6.94958 21.69344 -0.000446 -0.002464 -0.011623 4.71409 6.12057 19.85932 -0.001473 -0.006317 0.000956 4.82668 1.99928 21.69344 -0.000446 -0.002464 -0.011623 2.09094 0.04878 20.44925 0.006998 -0.010074 0.000004 2.09697 8.20048 21.57819 -0.011637 0.004292 -0.005136 5.69618 4.99908 20.44925 0.006998 -0.010074 0.000004 5.70221 3.25018 21.57819 -0.011637 0.004292 -0.005136 0.95896 4.96744 20.56427 0.031276 0.015629 0.003638 0.98754 3.19463 21.52711 0.026107 0.005181 0.044119 4.56420 0.01714 20.56427 0.031276 0.015629 0.003638 4.59277 8.14493 21.52711 0.026107 0.005181 0.044119 1.93703 6.11179 19.98361 -0.002751 -0.017075 0.009008 1.84701 1.95445 21.71973 -0.012780 0.031698 -0.002166 5.54226 1.16149 19.98361 -0.002751 -0.017075 0.009008 5.45225 6.90475 21.71973 -0.012780 0.031698 -0.002166 2.66106 5.61432 23.46504 0.017460 0.004559 0.009045 2.47206 3.12983 18.92268 0.006644 0.011109 0.006069 6.26630 0.66402 23.46504 0.017460 0.004559 0.009045 6.07729 8.08012 18.92268 0.006644 0.011109 0.006069 0.09932 -0.43016 23.86464 -0.023382 -0.014663 -0.001069 0.47894 7.95889 18.93388 0.015174 0.007863 -0.009935 3.70455 4.52014 23.86464 -0.023382 -0.014663 -0.001069 4.08417 3.00860 18.93388 0.015174 0.007863 -0.009935 ----------------------------------------------------------------------------------- total drift: 0.015249 0.056040 0.010780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7638329613 eV energy without entropy= -504.7638313128 energy(sigma->0) = -504.76383214 d Force = 0.1107021E-03[-0.123E-03, 0.344E-03] d Energy = 0.9309299E-04 0.176E-04 d Force =-0.5680696E+01[-0.568E+01,-0.568E+01] d Ewald =-0.5680696E+01 0.454E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1173382E-02 (-0.2058405E-01) number of electron 319.9999988 magnetization augmentation part 24.2907605 magnetization free energy = -0.499449443812E+03 energy without entropy= -0.499449441818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3882390E-03 (-0.4402071E-03) number of electron 319.9999988 magnetization augmentation part 24.2909028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 1.1347 free energy = -0.499449832051E+03 energy without entropy= -0.499449830200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3656507E-04 (-0.9001046E-05) number of electron 319.9999988 magnetization augmentation part 24.2909077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 1.0314 1.9947 free energy = -0.499449795486E+03 energy without entropy= -0.499449793631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6573129E-05 (-0.5094018E-05) number of electron 319.9999988 magnetization augmentation part 24.2909077 magnetization free energy = -0.499449788913E+03 energy without entropy= -0.499449787056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6020 2 -41.6020 3 -44.6141 4 -44.6141 5-100.0890 6 -95.9692 7-100.0890 8 -95.9692 9 -79.8571 10 -75.6309 11 -79.8571 12 -75.6309 13 -80.1871 14 -75.2372 15 -80.1871 16 -75.2372 17 -79.4224 18 -76.1137 19 -79.4224 20 -76.1137 21 -79.7730 22 -75.8757 23 -79.7730 24 -75.8757 25 -78.5188 26 -77.0504 27 -78.5188 28 -77.0504 29 -78.3622 30 -76.6048 31 -78.3622 32 -76.6048 33 -77.4914 34 -77.2256 35 -77.4914 36 -77.2256 37 -80.7317 38 -80.7831 39 -80.7317 40 -80.7831 41 -80.7198 42 -80.5450 43 -80.7198 44 -80.5450 45 -81.6981 46 -79.9052 47 -81.6981 48 -79.9052 49 -42.4658 50 -39.3497 51 -42.4658 52 -39.3497 53 -42.2986 54 -40.4663 55 -42.2986 56 -40.4663 57 -42.2678 58 -39.8217 59 -42.2678 60 -39.8217 61 -41.7770 62 -39.7240 63 -41.7770 64 -39.7240 65 -41.3128 66 -39.6559 67 -41.3128 68 -39.6559 69 -39.9253 70 -40.9304 71 -39.9253 72 -40.9304 73 -43.7543 74 -44.2127 75 -43.7543 76 -44.2127 77 -44.0996 78 -44.1791 79 -44.0996 80 -44.1791 81 -44.0392 82 -44.0410 83 -44.0392 84 -44.0410 85 -43.4463 86 -44.0558 87 -43.4463 88 -44.0558 89 -45.5708 90 -43.2833 91 -45.5708 92 -43.2833 93 -45.5173 94 -43.2514 95 -45.5173 96 -43.2514 E-fermi : -1.7055 XC(G=0): -4.2307 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4.4539 0.00000 199 4.5173 0.00000 200 4.6273 0.00000 201 4.7142 0.00000 202 4.9072 0.00000 203 4.9532 0.00000 204 5.0295 0.00000 205 5.2016 0.00000 206 5.2161 0.00000 207 5.2674 0.00000 208 5.3221 0.00000 209 5.3279 0.00000 210 5.3471 0.00000 211 5.4668 0.00000 212 5.4674 0.00000 213 5.5663 0.00000 214 5.6106 0.00000 215 5.6565 0.00000 216 5.6635 0.00000 217 5.7236 0.00000 218 5.7828 0.00000 219 5.8015 0.00000 220 5.8817 0.00000 221 5.9049 0.00000 222 5.9603 0.00000 223 5.9774 0.00000 224 6.0575 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5299 2.00000 2 -28.5210 2.00000 3 -26.4005 2.00000 4 -26.3962 2.00000 5 -25.7141 2.00000 6 -25.6719 2.00000 7 -25.4890 2.00000 8 -25.4544 2.00000 9 -25.3747 2.00000 10 -25.2631 2.00000 11 -25.0548 2.00000 12 -25.0351 2.00000 13 -24.6867 2.00000 14 -24.6732 2.00000 15 -24.4381 2.00000 16 -24.4246 2.00000 17 -24.3690 2.00000 18 -24.3581 2.00000 19 -24.2218 2.00000 20 -24.1874 2.00000 21 -24.1321 2.00000 22 -24.0522 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2.00000 73 -10.1147 2.00000 74 -10.0715 2.00000 75 -10.0369 2.00000 76 -9.9815 2.00000 77 -9.9443 2.00000 78 -9.9247 2.00000 79 -9.7119 2.00000 80 -9.7035 2.00000 81 -9.6798 2.00000 82 -9.5839 2.00000 83 -9.5027 2.00000 84 -9.4007 2.00000 85 -9.0700 2.00000 86 -8.8528 2.00000 87 -8.7860 2.00000 88 -8.7174 2.00000 89 -8.5656 2.00000 90 -8.5190 2.00000 91 -8.4238 2.00000 92 -8.3929 2.00000 93 -8.3201 2.00000 94 -8.2801 2.00000 95 -8.2068 2.00000 96 -8.1208 2.00000 97 -8.0707 2.00000 98 -8.0616 2.00000 99 -8.0360 2.00000 100 -8.0211 2.00000 101 -8.0108 2.00000 102 -7.9667 2.00000 103 -7.9358 2.00000 104 -7.8261 2.00000 105 -7.8103 2.00000 106 -7.7598 2.00000 107 -7.7178 2.00000 108 -7.6882 2.00000 109 -7.6624 2.00000 110 -7.4870 2.00000 111 -7.4798 2.00000 112 -7.4650 2.00000 113 -7.4217 2.00000 114 -7.4212 2.00000 115 -7.0356 2.00000 116 -6.9913 2.00000 117 -6.7851 2.00000 118 -6.7742 2.00000 119 -6.7162 2.00000 120 -6.7063 2.00000 121 -6.6365 2.00000 122 -6.5815 2.00000 123 -6.3970 2.00000 124 -6.3633 2.00000 125 -6.3227 2.00000 126 -6.3075 2.00000 127 -6.2336 2.00000 128 -6.2092 2.00000 129 -6.1856 2.00000 130 -6.1300 2.00000 131 -6.0868 2.00000 132 -6.0514 2.00000 133 -5.3462 2.00000 134 -5.3128 2.00000 135 -5.2688 2.00000 136 -5.1800 2.00000 137 -4.9729 2.00000 138 -4.9347 2.00000 139 -4.7680 2.00000 140 -4.7310 2.00000 141 -4.4484 2.00000 142 -4.4454 2.00000 143 -4.3124 2.00000 144 -4.2543 2.00000 145 -4.2158 2.00000 146 -4.1781 2.00000 147 -3.8856 2.00000 148 -3.8797 2.00000 149 -3.7209 2.00000 150 -3.7089 2.00000 151 -3.6418 2.00000 152 -3.6392 2.00000 153 -3.4577 2.00000 154 -3.3962 2.00000 155 -2.3728 2.00000 156 -2.3455 2.00000 157 -2.1622 2.00000 158 -2.1128 2.00000 159 -1.8831 2.00000 160 -1.8714 2.00000 161 -1.2098 0.00000 162 -0.4950 0.00000 163 0.3012 0.00000 164 0.3082 0.00000 165 0.8004 0.00000 166 1.0619 0.00000 167 1.5327 0.00000 168 1.5717 0.00000 169 1.7414 0.00000 170 1.8697 0.00000 171 2.1663 0.00000 172 2.3434 0.00000 173 2.4459 0.00000 174 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----------------------------------------------------------------------------------- total drift: 0.008390 0.054811 0.021603 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7647113221 eV energy without entropy= -504.7647094656 energy(sigma->0) = -504.76471039 d Force = 0.8722030E-03[ 0.399E-03, 0.135E-02] d Energy = 0.8783607E-03-0.616E-05 d Force = 0.3803444E+01[ 0.380E+01, 0.380E+01] d Ewald = 0.3803445E+01-0.963E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000878 1 .order -0.000872 -0.001345 -0.000399 (g-gl).g = 0.321E-02 g.g = 0.369E-02 gl.gl = 0.565E-02 g(Force) = 0.369E-02 g(Stress)= 0.000E+00 ortho = 0.668E-03 gamma = 0.56810 trial = 0.33075 opt step = 0.47040 (harmonic = 0.47040) maximal distance =0.00188280 next E = -504.764789 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3291963E-03 (-0.3701844E-02) number of electron 319.9999988 magnetization augmentation part 24.2905424 magnetization free energy = -0.499450124682E+03 energy without entropy= -0.499450122694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6935994E-04 (-0.7928748E-04) number of electron 319.9999988 magnetization augmentation part 24.2906059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 1.1745 free energy = -0.499450194042E+03 energy without entropy= -0.499450192109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.6267750E-05 (-0.1560511E-05) number of electron 319.9999988 magnetization augmentation part 24.2906059 magnetization free energy = -0.499450187774E+03 energy without entropy= -0.499450185822E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 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----------------------------------------------------------------------------------- -0.22850 -0.12282 15.12563 0.013829 0.002276 -0.007788 3.37673 4.82748 15.12563 0.013829 0.002276 -0.007788 6.94148 9.13110 21.23549 -0.008531 0.001550 -0.006380 3.33625 4.18080 21.23549 -0.008531 0.001550 -0.006380 3.24410 8.18611 19.00610 0.018846 0.036599 -0.014184 3.82423 1.51211 12.62802 -0.006248 -0.075038 -0.022584 6.84933 3.23581 19.00610 0.018846 0.036599 -0.014184 0.21900 6.46240 12.62802 -0.006248 -0.075038 -0.022584 0.88117 2.44424 18.78502 -0.005036 -0.013524 -0.005733 6.33782 7.40596 12.30748 -0.003969 0.019478 -0.002467 4.48640 7.39453 18.78502 -0.005036 -0.013524 -0.005733 2.73259 2.45567 12.30748 -0.003969 0.019478 -0.002467 3.33360 8.74339 20.47314 0.000125 -0.002553 0.009490 3.89996 0.35121 11.77454 0.000976 0.044681 0.026387 6.93884 3.79310 20.47314 0.000125 -0.002553 0.009490 0.29472 5.30151 11.77454 0.000976 0.044681 0.026387 3.11061 9.32533 18.12604 0.007065 -0.021270 0.019820 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-0.003179 0.003621 1.22165 6.94928 21.69353 0.000656 0.028175 -0.001512 4.71334 6.11935 19.85957 -0.000153 -0.003179 0.003621 4.82689 1.99898 21.69353 0.000656 0.028175 -0.001512 2.09017 0.04742 20.44941 -0.007940 0.001305 0.005381 2.09679 8.20109 21.58008 -0.014636 0.003110 -0.004806 5.69541 4.99772 20.44941 -0.007940 0.001305 0.005381 5.70203 3.25079 21.58008 -0.014636 0.003110 -0.004806 0.95916 4.96844 20.56370 -0.003484 -0.002758 -0.010870 0.98800 3.19429 21.52808 0.017116 0.002168 0.037492 4.56439 0.01814 20.56370 -0.003484 -0.002758 -0.010870 4.59323 8.14459 21.52808 0.017116 0.002168 0.037492 1.93676 6.11274 19.98302 -0.005333 -0.011767 -0.006715 1.84743 1.95362 21.72117 -0.017379 0.015614 -0.012597 5.54199 1.16244 19.98302 -0.005333 -0.011767 -0.006715 5.45267 6.90392 21.72117 -0.017379 0.015614 -0.012597 2.66224 5.61574 23.46540 -0.011759 0.023414 0.018898 2.47227 3.13099 18.92115 0.012219 0.012191 0.012838 6.26747 0.66544 23.46540 -0.011759 0.023414 0.018898 6.07750 8.08129 18.92115 0.012219 0.012191 0.012838 0.09677 -0.43177 23.86462 -0.026624 -0.001866 -0.017135 0.47969 7.96063 18.93302 -0.011988 0.019044 0.007505 3.70200 4.51852 23.86462 -0.026624 -0.001866 -0.017135 4.08492 3.01034 18.93302 -0.011988 0.019044 0.007505 ----------------------------------------------------------------------------------- total drift: -0.002781 0.046135 0.012841 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7648376432 eV energy without entropy= -504.7648356909 energy(sigma->0) = -504.76483667 d Force = 0.1138954E-03[ 0.592E-04, 0.169E-03] d Energy = 0.1263212E-03-0.124E-04 d Force = 0.1606001E+01[ 0.161E+01, 0.161E+01] d Ewald = 0.1606001E+01 0.133E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1022705E-02 (-0.1377110E-01) number of electron 319.9999988 magnetization augmentation part 24.2927369 magnetization free energy = -0.499451216748E+03 energy without entropy= -0.499451215059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2620685E-03 (-0.3014482E-03) number of electron 319.9999988 magnetization augmentation part 24.2923012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 1.2232 free energy = -0.499451478816E+03 energy without entropy= -0.499451477184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2202738E-04 (-0.7182168E-05) number of electron 319.9999988 magnetization augmentation part 24.2924165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 1.0366 1.9970 free energy = -0.499451456789E+03 energy without entropy= -0.499451455184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 4) 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-.244E+02 0.492E+02 -.245E+03 0.269E+02 -.546E+02 0.251E+03 -.246E+01 0.537E+01 -.605E+01 0.119E-03 -.898E-05 0.434E-03 -.330E+02 0.218E+02 -.663E+01 0.394E+02 -.245E+02 0.275E+01 -.634E+01 0.266E+01 0.385E+01 -.354E-03 0.230E-03 0.164E-03 ----------------------------------------------------------------------------------------------- -.858E+01 0.473E+02 0.141E+03 0.114E-12 -.366E-12 -.210E-11 0.860E+01 -.473E+02 -.141E+03 0.206E-02 -.124E-01 -.371E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22799 -0.12245 15.12527 0.012842 0.001152 -0.003352 3.37725 4.82785 15.12527 0.012842 0.001152 -0.003352 6.94097 9.13102 21.23522 -0.007569 0.002346 -0.008964 3.33574 4.18073 21.23522 -0.007569 0.002346 -0.008964 3.24452 8.18684 19.00573 0.011320 -0.004597 0.010877 3.82449 1.51126 12.62764 -0.027784 0.020448 0.010904 6.84975 3.23655 19.00573 0.011320 -0.004597 0.010877 0.21925 6.46156 12.62764 -0.027784 0.020448 0.010904 0.88121 2.44414 18.78496 -0.005718 -0.006847 -0.003342 6.33780 7.40618 12.30735 0.018656 -0.007740 0.005163 4.48645 7.39443 18.78496 -0.005718 -0.006847 -0.003342 2.73257 2.45588 12.30735 0.018656 -0.007740 0.005163 3.33317 8.74371 20.47290 0.008201 0.000010 0.010152 3.90010 0.35170 11.77457 0.005108 -0.009198 -0.014322 6.93841 3.79341 20.47290 0.008201 0.000010 0.010152 0.29487 5.30200 11.77457 0.005108 -0.009198 -0.014322 3.11096 9.32529 18.12590 0.008414 0.010794 -0.003164 3.57391 0.99551 14.09949 0.003644 0.001124 -0.002790 6.71620 4.37499 18.12590 0.008414 0.010794 -0.003164 -0.03132 5.94581 14.09949 0.003644 0.001124 -0.002790 2.07877 7.27303 18.96322 -0.014954 -0.010322 0.013599 5.12975 2.27136 12.70220 0.008890 0.003954 0.002003 5.68401 2.32274 18.96322 -0.014954 -0.010322 0.013599 1.52452 7.22166 12.70220 0.008890 0.003954 0.002003 1.14287 0.60544 16.54490 0.001611 -0.008372 -0.015759 5.41790 8.78109 14.21770 -0.014679 0.019967 -0.013159 4.74810 5.55574 16.54490 0.001611 -0.008372 -0.015759 1.81266 3.83080 14.21770 -0.014679 0.019967 -0.013159 1.86292 5.21538 16.63569 0.009500 -0.018768 0.009751 4.86740 4.62404 13.83620 0.022491 0.015447 0.010768 5.46816 0.26508 16.63569 0.009500 -0.018768 0.009751 1.26216 9.57433 13.83620 0.022491 0.015447 0.010768 0.54947 7.73299 15.84792 -0.014914 -0.020791 -0.013224 6.71966 1.90111 14.64212 0.000743 0.007288 -0.022525 4.15471 2.78270 15.84792 -0.014914 -0.020791 -0.013224 3.11442 6.85141 14.64212 0.000743 0.007288 -0.022525 1.26663 0.57080 20.65306 0.001598 -0.011286 -0.008906 1.25338 7.89095 22.01512 0.003329 -0.010643 -0.001374 4.87187 5.52109 20.65306 0.001598 -0.011286 -0.008906 4.85862 2.94065 22.01512 0.003329 -0.010643 -0.001374 1.76659 5.51147 20.79213 0.017167 -0.000506 0.024530 1.82743 2.90855 21.98144 0.033989 0.022192 -0.003353 5.37182 0.56117 20.79213 0.017167 -0.000506 0.024530 5.43266 7.85884 21.98144 0.033989 0.022192 -0.003353 3.44195 5.12787 23.15255 -0.012194 -0.000751 -0.002348 3.29551 3.35087 19.41943 0.012293 -0.004963 -0.008040 7.04719 0.17757 23.15255 -0.012194 -0.000751 -0.002348 6.90075 8.30117 19.41943 0.012293 -0.004963 -0.008040 0.94425 1.34356 17.14690 0.002956 0.005349 0.014477 5.75281 8.25691 13.37886 0.006395 -0.006490 -0.003671 4.54949 6.29386 17.14690 0.002956 0.005349 0.014477 2.14757 3.30661 13.37886 0.006395 -0.006490 -0.003671 1.83995 0.07497 16.97696 -0.000161 0.011848 -0.002363 4.72789 9.43325 13.92556 0.016339 -0.002574 0.008162 5.44518 5.02527 16.97696 -0.000161 0.011848 -0.002363 1.12266 4.48296 13.92556 0.016339 -0.002574 0.008162 1.12113 4.64258 16.36786 0.003316 -0.022456 -0.021712 5.72466 5.13781 13.89083 -0.010411 -0.007986 -0.002708 4.72637 9.59288 16.36786 0.003316 -0.022456 -0.021712 2.11942 0.18751 13.89083 -0.010411 -0.007986 -0.002708 1.49373 6.12552 16.51584 0.001523 0.000095 0.007682 4.97848 3.85333 13.20736 0.009209 -0.009470 -0.006523 5.09896 1.17523 16.51584 0.001523 0.000095 0.007682 1.37325 8.80362 13.20736 0.009209 -0.009470 -0.006523 1.43561 7.90500 15.44995 0.000600 -0.009032 0.016223 6.12107 1.99890 13.79529 0.003772 0.012087 0.017460 5.04085 2.95470 15.44995 0.000600 -0.009032 0.016223 2.51583 6.94920 13.79529 0.003772 0.012087 0.017460 0.18629 7.03824 15.15340 0.000274 0.010942 0.018488 0.34309 2.38112 14.43477 -0.012857 -0.006065 0.008682 3.79153 2.08794 15.15340 0.000274 0.010942 0.018488 3.94832 7.33142 14.43477 -0.012857 -0.006065 0.008682 1.10767 1.16831 19.85977 -0.001535 0.002496 -0.000442 1.22178 6.94960 21.69355 0.000457 0.016546 -0.005050 4.71290 6.11860 19.85977 -0.001535 0.002496 -0.000442 4.82702 1.99930 21.69355 0.000457 0.016546 -0.005050 2.08960 0.04667 20.44959 -0.010866 0.003977 0.007322 2.09643 8.20148 21.58106 -0.004468 0.004843 -0.010383 5.69483 4.99696 20.44959 -0.010866 0.003977 0.007322 5.70167 3.25119 21.58106 -0.004468 0.004843 -0.010383 0.95921 4.96896 20.56318 -0.028896 -0.017297 -0.017530 0.98856 3.19414 21.52928 -0.012289 0.010721 0.020422 4.56444 0.01866 20.56318 -0.028896 -0.017297 -0.017530 4.59379 8.14443 21.52928 -0.012289 0.010721 0.020422 1.93651 6.11307 19.98258 -0.006045 -0.007386 -0.011543 1.84737 1.95342 21.72177 -0.018231 0.004574 -0.017896 5.54175 1.16278 19.98258 -0.006045 -0.007386 -0.011543 5.45260 6.90371 21.72177 -0.018231 0.004574 -0.017896 2.66270 5.61695 23.46593 0.000566 0.016278 0.012185 2.47260 3.13187 18.92051 -0.002870 0.005192 0.000713 6.26794 0.66665 23.46593 0.000566 0.016278 0.012185 6.07783 8.08216 18.92051 -0.002870 0.005192 0.000713 0.09486 -0.43272 23.86432 -0.019861 -0.016323 -0.000988 0.47991 7.96195 18.93266 0.001097 0.010190 -0.004133 3.70009 4.51757 23.86432 -0.019861 -0.016323 -0.000988 4.08514 3.01166 18.93266 0.001097 0.010190 -0.004133 ----------------------------------------------------------------------------------- total drift: 0.025218 0.043469 -0.013229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7655837945 eV energy without entropy= -504.7655822262 energy(sigma->0) = -504.76558301 d Force = 0.7348575E-03[ 0.332E-03, 0.114E-02] d Energy = 0.7461512E-03-0.113E-04 d Force = 0.1251271E+01[ 0.125E+01, 0.125E+01] d Ewald = 0.1251270E+01 0.474E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000746 1 .order -0.000735 -0.001138 -0.000332 (g-gl).g = 0.275E-02 g.g = 0.286E-02 gl.gl = 0.369E-02 g(Force) = 0.286E-02 g(Stress)= 0.000E+00 ortho = 0.424E-03 gamma = 0.74550 trial = 0.35868 opt step = 0.50658 (harmonic = 0.50658) maximal distance =0.00186236 next E = -504.765641 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2560531E-03 (-0.2364874E-02) number of electron 319.9999988 magnetization augmentation part 24.2933161 magnetization free energy = -0.499451712842E+03 energy without entropy= -0.499451711379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4663490E-04 (-0.5297145E-04) number of electron 319.9999988 magnetization augmentation part 24.2930939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 1.2476 free energy = -0.499451759477E+03 energy without entropy= -0.499451758032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3724977E-05 (-0.1273886E-05) number of electron 319.9999988 magnetization augmentation part 24.2930939 magnetization free energy = -0.499451755752E+03 energy without entropy= -0.499451754317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5982 2 -41.5982 3 -44.6182 4 -44.6182 5-100.0798 6 -95.9722 7-100.0798 8 -95.9722 9 -79.8479 10 -75.6246 11 -79.8479 12 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71800 -6.47872 -5.85606 0.06177 -0.16073 0.00754 ------------------------------------------------------------------------------------- Total 2.87060 1.06873 -2.90166 0.57467 0.18348 -0.87572 in kB 2.47791 0.92253 -2.50472 0.49606 0.15838 -0.75592 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.002130 3.37746 4.82800 15.12511 0.013067 0.000801 -0.002130 6.94076 9.13099 21.23511 -0.006513 0.003690 -0.008589 3.33553 4.18070 21.23511 -0.006513 0.003690 -0.008589 3.24469 8.18715 19.00557 0.008056 -0.021846 0.021520 3.82459 1.51091 12.62748 -0.036814 0.060712 0.025513 6.84993 3.23685 19.00557 0.008056 -0.021846 0.021520 0.21936 6.46121 12.62748 -0.036814 0.060712 0.025513 0.88123 2.44410 18.78493 -0.005113 -0.004573 -0.003421 6.33779 7.40627 12.30729 0.026874 -0.017825 0.006968 4.48647 7.39439 18.78493 -0.005113 -0.004573 -0.003421 2.73256 2.45597 12.30729 0.026874 -0.017825 0.006968 3.33300 8.74384 20.47280 0.010589 0.002305 0.009800 3.90016 0.35190 11.77458 0.006561 -0.030783 -0.031629 6.93823 3.79354 20.47280 0.010589 0.002305 0.009800 0.29493 5.30220 11.77458 0.006561 -0.030783 -0.031629 3.11111 9.32527 18.12585 0.008932 0.023026 -0.011798 3.57410 0.99526 14.09937 0.004365 0.000381 -0.003270 6.71634 4.37497 18.12585 0.008932 0.023026 -0.011798 -0.03113 5.94555 14.09937 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5.52098 20.65319 0.002088 -0.014919 -0.006982 4.85871 2.94053 22.01548 0.000983 -0.006467 0.001635 1.76624 5.51166 20.79186 0.027475 0.004902 0.027658 1.82750 2.90843 21.98135 0.045097 0.024379 0.007248 5.37147 0.56136 20.79186 0.027475 0.004902 0.027658 5.43273 7.85873 21.98135 0.045097 0.024379 0.007248 3.44184 5.12771 23.15262 -0.020780 0.008108 -0.004667 3.29552 3.35094 19.41910 0.013158 0.000628 0.002217 7.04708 0.17741 23.15262 -0.020780 0.008108 -0.004667 6.90075 8.30124 19.41910 0.013158 0.000628 0.002217 0.94440 1.34352 17.14727 0.002099 0.007452 0.015625 5.75299 8.25691 13.37877 0.007395 -0.007344 -0.005270 4.54963 6.29381 17.14727 0.002099 0.007452 0.015625 2.14775 3.30662 13.37877 0.007395 -0.007344 -0.005270 1.83990 0.07494 16.97695 0.000310 0.011708 -0.002580 4.72808 9.43350 13.92543 0.018966 -0.005370 0.009536 5.44514 5.02523 16.97695 0.000310 0.011708 -0.002580 1.12284 4.48320 13.92543 0.018966 -0.005370 0.009536 1.12141 4.64204 16.36709 0.004326 -0.021510 -0.021344 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0.011834 -0.006867 2.08936 0.04636 20.44966 -0.011874 0.005034 0.007798 2.09629 8.20165 21.58147 -0.000179 0.005440 -0.013064 5.69460 4.99665 20.44966 -0.011874 0.005034 0.007798 5.70152 3.25135 21.58147 -0.000179 0.005440 -0.013064 0.95923 4.96917 20.56297 -0.039060 -0.023169 -0.020774 0.98879 3.19407 21.52978 -0.024279 0.014406 0.013184 4.56446 0.01888 20.56297 -0.039060 -0.023169 -0.020774 4.59402 8.14437 21.52978 -0.024279 0.014406 0.013184 1.93641 6.11321 19.98239 -0.006290 -0.005647 -0.013799 1.84734 1.95334 21.72202 -0.018371 0.000336 -0.020350 5.54164 1.16291 19.98239 -0.006290 -0.005647 -0.013799 5.45258 6.90363 21.72202 -0.018371 0.000336 -0.020350 2.66289 5.61745 23.46615 0.005624 0.013276 0.009106 2.47273 3.13223 18.92024 -0.008674 0.002314 -0.004645 6.26813 0.66715 23.46615 0.005624 0.013276 0.009106 6.07797 8.08252 18.92024 -0.008674 0.002314 -0.004645 0.09407 -0.43311 23.86419 -0.016754 -0.022158 0.005357 0.48000 7.96249 18.93251 0.006536 0.006524 -0.009205 3.69930 4.51718 23.86419 -0.016754 -0.022158 0.005357 4.08523 3.01220 18.93251 0.006536 0.006524 -0.009205 ----------------------------------------------------------------------------------- total drift: 0.019152 0.042865 0.008303 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7656705171 eV energy without entropy= -504.7656690819 energy(sigma->0) = -504.76566980 d Force = 0.7847159E-04[ 0.200E-04, 0.137E-03] d Energy = 0.8672261E-04-0.825E-05 d Force = 0.5161029E+00[ 0.516E+00, 0.516E+00] d Ewald = 0.5161031E+00-0.125E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9058519E-03 (-0.8635954E-02) number of electron 319.9999988 magnetization augmentation part 24.2935832 magnetization free energy = -0.499452665329E+03 energy without entropy= -0.499452663869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1493004E-03 (-0.1631335E-03) number of electron 319.9999988 magnetization augmentation part 24.2935599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 1.0425 free energy = -0.499452814629E+03 energy without entropy= -0.499452813205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8932293E-05 (-0.2804574E-05) number of electron 319.9999988 magnetization augmentation part 24.2935599 magnetization free energy = -0.499452805697E+03 energy without entropy= -0.499452804257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5977 2 -41.5977 3 -44.6188 4 -44.6188 5-100.0780 6 -95.9724 7-100.0780 8 -95.9724 9 -79.8479 10 -75.6282 11 -79.8479 12 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-45.5242 96 -43.2542 E-fermi : -1.7083 XC(G=0): -4.2283 alpha+bet : -3.1374 Fermi energy: -1.7083370009 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5302 2.00000 2 -28.5126 2.00000 3 -26.4050 2.00000 4 -26.3963 2.00000 5 -25.7355 2.00000 6 -25.6482 2.00000 7 -25.5105 2.00000 8 -25.4410 2.00000 9 -25.4253 2.00000 10 -25.2014 2.00000 11 -25.0672 2.00000 12 -25.0260 2.00000 13 -24.6263 2.00000 14 -24.6196 2.00000 15 -24.3879 2.00000 16 -24.3807 2.00000 17 -24.3675 2.00000 18 -24.3588 2.00000 19 -24.3257 2.00000 20 -24.3180 2.00000 21 -24.1476 2.00000 22 -24.0412 2.00000 23 -23.2779 2.00000 24 -23.2548 2.00000 25 -23.0910 2.00000 26 -23.0889 2.00000 27 -22.1043 2.00000 28 -22.1030 2.00000 29 -21.7604 2.00000 30 -21.7537 2.00000 31 -21.5725 2.00000 32 -21.4928 2.00000 33 -21.2616 2.00000 34 -21.1529 2.00000 35 -20.3211 2.00000 36 -20.2659 2.00000 37 -20.2220 2.00000 38 -20.1895 2.00000 39 -20.0508 2.00000 40 -19.9767 2.00000 41 -14.8414 2.00000 42 -14.4457 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0.003 -0.005 0.043 -0.009 0.021 -0.001 -0.017 -0.004 0.007 0.002 0.000 -0.001 0.006 0.013 0.007 -0.009 0.027 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289298 Edisp (eV): -5.31355 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78606.72161 78940.64055-85491.82863 -399.98646 373.47132 336.47604 Hartree 83367.60919 83688.85230-77737.02602 -201.53411 187.12385 193.65393 E(xc) -1470.54967 -1470.26125 -1473.82381 -0.99414 0.94292 0.91413 Local ************************158863.40664 563.10979 -525.73585 -501.00044 n-local -842.97487 -835.79142 -856.84775 -2.81704 0.77903 1.14616 augment 206.60476 209.38949 219.99050 2.44693 -2.26087 -1.79092 Kinetic 6060.24081 6087.69696 6266.31740 40.25350 -33.99664 -30.26881 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71758 -6.47908 -5.85713 0.06183 -0.15896 0.00689 ------------------------------------------------------------------------------------- Total 2.95574 1.08482 -2.93015 0.54031 0.16480 -0.86301 in kB 2.55140 0.93642 -2.52931 0.46640 0.14226 -0.74496 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.001439 3.37799 4.82828 15.12481 0.011154 0.001257 -0.001439 6.94031 9.13098 21.23482 -0.004758 0.004230 -0.008150 3.33508 4.18068 21.23482 -0.004758 0.004230 -0.008150 3.24510 8.18747 19.00552 -0.009980 -0.026312 0.018623 3.82439 1.51092 12.62747 -0.010891 0.048817 0.020519 6.85033 3.23717 19.00552 -0.009980 -0.026312 0.018623 0.21916 6.46122 12.62747 -0.010891 0.048817 0.020519 0.88121 2.44397 18.78485 -0.000640 -0.003223 -0.002018 6.33806 7.40624 12.30727 0.012668 -0.009630 0.005128 4.48645 7.39427 18.78485 -0.000640 -0.003223 -0.002018 2.73283 2.45594 12.30727 0.012668 -0.009630 0.005128 3.33279 8.74410 20.47272 0.016247 0.003449 0.009753 3.90034 0.35195 11.77427 0.004477 -0.022633 -0.025993 6.93802 3.79380 20.47272 0.016247 0.003449 0.009753 0.29511 5.30224 11.77427 0.004477 -0.022633 -0.025993 3.11147 9.32548 18.12562 0.010789 0.020644 -0.008318 3.57450 0.99479 14.09910 0.002947 0.003326 -0.002508 6.71671 4.37518 18.12562 0.010789 0.020644 -0.008318 -0.03074 5.94509 14.09910 0.002947 0.003326 -0.002508 2.07881 7.27396 18.96291 -0.009791 -0.009760 0.010142 5.12974 2.27164 12.70190 0.003089 -0.004180 0.003097 5.68405 2.32366 18.96291 -0.009791 -0.009760 0.010142 1.52451 7.22194 12.70190 0.003089 -0.004180 0.003097 1.14254 0.60547 16.54541 -0.001041 0.003775 -0.009424 5.41846 8.78177 14.21713 -0.004501 0.008363 -0.005569 4.74778 5.55577 16.54541 -0.001041 0.003775 -0.009424 1.81323 3.83148 14.21713 -0.004501 0.008363 -0.005569 1.86286 5.21382 16.63594 0.009905 -0.035429 0.008345 4.86837 4.62371 13.83663 0.016398 0.007951 0.007909 5.46809 0.26352 16.63594 0.009905 -0.035429 0.008345 1.26314 9.57401 13.83663 0.016398 0.007951 0.007909 0.54865 7.73299 15.84855 -0.022053 -0.024017 -0.019673 6.71989 1.90127 14.64214 -0.005556 0.006823 -0.025928 4.15388 2.78270 15.84855 -0.022053 -0.024017 -0.019673 3.11466 6.85157 14.64214 -0.005556 0.006823 -0.025928 1.26609 0.57034 20.65337 -0.003387 -0.013024 -0.003858 1.25366 7.89054 22.01616 -0.004940 0.012811 0.006607 4.87133 5.52063 20.65337 -0.003387 -0.013024 -0.003858 4.85890 2.94025 22.01616 -0.004940 0.012811 0.006607 1.76589 5.51205 20.79166 0.020526 -0.002556 0.022100 1.82810 2.90848 21.98128 0.039147 0.018266 0.008649 5.37112 0.56176 20.79166 0.020526 -0.002556 0.022100 5.43334 7.85877 21.98128 0.039147 0.018266 0.008649 3.44142 5.12750 23.15271 -0.022499 0.012902 -0.004096 3.29566 3.35108 19.41853 0.004954 0.008511 0.016635 7.04666 0.17721 23.15271 -0.022499 0.012902 -0.004096 6.90090 8.30138 19.41853 0.004954 0.008511 0.016635 0.94468 1.34351 17.14810 0.002722 -0.000455 0.007141 5.75340 8.25685 13.37855 0.004114 -0.003062 -0.002771 4.54991 6.29381 17.14810 0.002722 -0.000455 0.007141 2.14816 3.30656 13.37855 0.004114 -0.003062 -0.002771 1.83982 0.07499 16.97691 0.004130 0.008231 -0.001876 4.72862 9.43388 13.92530 0.009618 0.002437 0.003433 5.44506 5.02529 16.97691 0.004130 0.008231 -0.001876 1.12339 4.48359 13.92530 0.009618 0.002437 0.003433 1.12195 4.64084 16.36547 0.008420 -0.017106 -0.019254 5.72553 5.13739 13.89040 -0.005775 -0.004151 0.000186 4.72718 9.59113 16.36547 0.008420 -0.017106 -0.019254 2.12030 0.18709 13.89040 -0.005775 -0.004151 0.000186 1.49334 6.12368 16.51734 -0.001441 0.008750 0.005902 4.97908 3.85319 13.20742 0.007238 -0.011278 -0.006282 5.09857 1.17339 16.51734 -0.001441 0.008750 0.005902 1.37384 8.80349 13.20742 0.007238 -0.011278 -0.006282 1.43503 7.90443 15.45104 0.002977 -0.009046 0.015573 6.12084 1.99929 13.79544 0.005422 0.011238 0.018961 5.04027 2.95414 15.45104 0.002977 -0.009046 0.015573 2.51560 6.94959 13.79544 0.005422 0.011238 0.018961 0.18544 7.03833 15.15383 0.005089 0.015479 0.024481 0.34289 2.38178 14.43463 -0.009448 -0.005173 0.008271 3.79067 2.08804 15.15383 0.005089 0.015479 0.024481 3.94812 7.33207 14.43463 -0.009448 -0.005173 0.008271 1.10714 1.16749 19.85998 -0.001426 0.005982 -0.003067 1.22194 6.95010 21.69351 0.000594 -0.002889 -0.011323 4.71238 6.11778 19.85998 -0.001426 0.005982 -0.003067 4.82718 1.99980 21.69351 0.000594 -0.002889 -0.011323 2.08881 0.04585 20.44988 -0.006758 0.003535 0.006422 2.09602 8.20201 21.58208 0.003951 0.005020 -0.014738 5.69404 4.99614 20.44988 -0.006758 0.003535 0.006422 5.70125 3.25171 21.58208 0.003951 0.005020 -0.014738 0.95885 4.96932 20.56237 -0.032619 -0.019074 -0.016342 0.98895 3.19411 21.53083 -0.027310 0.017516 0.010302 4.56409 0.01902 20.56237 -0.032619 -0.019074 -0.016342 4.59419 8.14441 21.53083 -0.027310 0.017516 0.010302 1.93616 6.11340 19.98191 -0.005726 -0.005070 -0.011019 1.84710 1.95319 21.72225 -0.016215 0.002959 -0.020254 5.54139 1.16311 19.98191 -0.005726 -0.005070 -0.011019 5.45234 6.90348 21.72225 -0.016215 0.002959 -0.020254 2.66330 5.61850 23.46665 0.009265 0.010949 0.005885 2.47289 3.13291 18.91971 -0.010939 -0.000855 -0.009127 6.26854 0.66821 23.46665 0.009265 0.010949 0.005885 6.07813 8.08320 18.91971 -0.010939 -0.000855 -0.009127 0.09245 -0.43406 23.86402 -0.014843 -0.023733 0.006976 0.48023 7.96356 18.93214 0.016695 -0.000563 -0.018015 3.69769 4.51623 23.86402 -0.014843 -0.023733 0.006976 4.08547 3.01326 18.93214 0.016695 -0.000563 -0.018015 ----------------------------------------------------------------------------------- total drift: 0.013113 0.042802 0.001138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7663518572 eV energy without entropy= -504.7663504176 energy(sigma->0) = -504.76635114 d Force = 0.6751304E-03[ 0.584E-03, 0.766E-03] d Energy = 0.6813401E-03-0.621E-05 d Force = 0.2426654E+01[ 0.243E+01, 0.243E+01] d Ewald = 0.2426654E+01-0.240E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000681 1 .order -0.000675 -0.000766 -0.000584 (g-gl).g = 0.351E-02 g.g = 0.332E-02 gl.gl = 0.286E-02 g(Force) = 0.332E-02 g(Stress)= 0.000E+00 ortho = 0.135E-03 gamma = 1.22994 trial = 0.21940 opt step = 0.87761 (harmonic = 0.92587) maximal distance =0.00424446 next E = -504.767286 (d E = -0.00162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8204240E-03 (-0.7764890E-01) number of electron 319.9999990 magnetization augmentation part 24.2946187 magnetization free energy = -0.499453635053E+03 energy without entropy= -0.499453633435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1333832E-02 (-0.1457234E-02) number of electron 319.9999990 magnetization augmentation part 24.2947382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 1.0565 free energy = -0.499454968885E+03 energy without entropy= -0.499454967368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8408436E-04 (-0.2537876E-04) number of electron 319.9999990 magnetization augmentation part 24.2944815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 1.0228 1.9795 free energy = -0.499454884801E+03 energy without entropy= -0.499454883232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9106439E-05 (-0.1970738E-04) number of electron 319.9999990 magnetization augmentation part 24.2944174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 2.2809 1.0144 1.0144 free energy = -0.499454875694E+03 energy without entropy= -0.499454874020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3477955E-05 (-0.3240228E-05) number of electron 319.9999990 magnetization augmentation part 24.2944174 magnetization free energy = -0.499454879172E+03 energy without entropy= -0.499454877491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5980 2 -41.5980 3 -44.6229 4 -44.6229 5-100.0744 6 -95.9710 7-100.0744 8 -95.9710 9 -79.8501 10 -75.6388 11 -79.8501 12 -75.6388 13 -80.1760 14 -75.2428 15 -80.1760 16 -75.2428 17 -79.4114 18 -76.1207 19 -79.4114 20 -76.1207 21 -79.7445 22 -75.8658 23 -79.7445 24 -75.8658 25 -78.5130 26 -77.0461 27 -78.5130 28 -77.0461 29 -78.3587 30 -76.6058 31 -78.3587 32 -76.6058 33 -77.4906 34 -77.2248 35 -77.4906 36 -77.2248 37 -80.7348 38 -80.7855 39 -80.7348 40 -80.7855 41 -80.7113 42 -80.5677 43 -80.7113 44 -80.5677 45 -81.6983 46 -79.9033 47 -81.6983 48 -79.9033 49 -42.4496 50 -39.3427 51 -42.4496 52 -39.3427 53 -42.2969 54 -40.4704 55 -42.2969 56 -40.4704 57 -42.2549 58 -39.8282 59 -42.2549 60 -39.8282 61 -41.7906 62 -39.7220 63 -41.7906 64 -39.7220 65 -41.3128 66 -39.6446 67 -41.3128 68 -39.6446 69 -39.9252 70 -40.9340 71 -39.9252 72 -40.9340 73 -43.7615 74 -44.2266 75 -43.7615 76 -44.2266 77 -44.0959 78 -44.1942 79 -44.0959 80 -44.1942 81 -44.0346 82 -44.0807 83 -44.0346 84 -44.0807 85 -43.4338 86 -44.0740 87 -43.4338 88 -44.0740 89 -45.5622 90 -43.2929 91 -45.5622 92 -43.2929 93 -45.5246 94 -43.2625 95 -45.5246 96 -43.2625 E-fermi : -1.7072 XC(G=0): -4.2296 alpha+bet : -3.1374 Fermi energy: -1.7071736179 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5260 2.00000 2 -28.5084 2.00000 3 -26.4037 2.00000 4 -26.3949 2.00000 5 -25.7384 2.00000 6 -25.6506 2.00000 7 -25.5159 2.00000 8 -25.4470 2.00000 9 -25.4273 2.00000 10 -25.2015 2.00000 11 -25.0728 2.00000 12 -25.0306 2.00000 13 -24.6278 2.00000 14 -24.6215 2.00000 15 -24.3865 2.00000 16 -24.3805 2.00000 17 -24.3681 2.00000 18 -24.3586 2.00000 19 -24.3194 2.00000 20 -24.3105 2.00000 21 -24.1483 2.00000 22 -24.0411 2.00000 23 -23.2761 2.00000 24 -23.2531 2.00000 25 -23.0881 2.00000 26 -23.0861 2.00000 27 -22.1080 2.00000 28 -22.1069 2.00000 29 -21.7640 2.00000 30 -21.7571 2.00000 31 -21.5751 2.00000 32 -21.4938 2.00000 33 -21.2638 2.00000 34 -21.1561 2.00000 35 -20.3249 2.00000 36 -20.2636 2.00000 37 -20.2172 2.00000 38 -20.1888 2.00000 39 -20.0507 2.00000 40 -19.9780 2.00000 41 -14.8377 2.00000 42 -14.4430 2.00000 43 -14.2680 2.00000 44 -14.2459 2.00000 45 -13.8552 2.00000 46 -13.7285 2.00000 47 -13.4707 2.00000 48 -13.1476 2.00000 49 -12.9857 2.00000 50 -12.8842 2.00000 51 -12.8659 2.00000 52 -12.8017 2.00000 53 -12.6117 2.00000 54 -12.5892 2.00000 55 -12.0802 2.00000 56 -11.8397 2.00000 57 -11.7677 2.00000 58 -11.6159 2.00000 59 -11.5634 2.00000 60 -11.3591 2.00000 61 -11.3339 2.00000 62 -11.2131 2.00000 63 -10.9739 2.00000 64 -10.7835 2.00000 65 -10.7721 2.00000 66 -10.7479 2.00000 67 -10.6533 2.00000 68 -10.6391 2.00000 69 -10.5768 2.00000 70 -10.4651 2.00000 71 -10.4174 2.00000 72 -10.2213 2.00000 73 -10.1697 2.00000 74 -10.0549 2.00000 75 -10.0250 2.00000 76 -9.9884 2.00000 77 -9.9269 2.00000 78 -9.7544 2.00000 79 -9.7484 2.00000 80 -9.7226 2.00000 81 -9.6748 2.00000 82 -9.5954 2.00000 83 -9.5582 2.00000 84 -9.4272 2.00000 85 -9.1213 2.00000 86 -8.8580 2.00000 87 -8.6893 2.00000 88 -8.6809 2.00000 89 -8.5289 2.00000 90 -8.4965 2.00000 91 -8.4610 2.00000 92 -8.3674 2.00000 93 -8.3503 2.00000 94 -8.3297 2.00000 95 -8.1918 2.00000 96 -8.1239 2.00000 97 -8.0818 2.00000 98 -8.0180 2.00000 99 -7.9778 2.00000 100 -7.9626 2.00000 101 -7.9131 2.00000 102 -7.9115 2.00000 103 -7.8786 2.00000 104 -7.8255 2.00000 105 -7.8156 2.00000 106 -7.7559 2.00000 107 -7.7484 2.00000 108 -7.7413 2.00000 109 -7.7198 2.00000 110 -7.5337 2.00000 111 -7.4798 2.00000 112 -7.4460 2.00000 113 -7.4294 2.00000 114 -7.2788 2.00000 115 -7.0902 2.00000 116 -6.9016 2.00000 117 -6.7625 2.00000 118 -6.7203 2.00000 119 -6.7197 2.00000 120 -6.6849 2.00000 121 -6.6787 2.00000 122 -6.6624 2.00000 123 -6.4376 2.00000 124 -6.4336 2.00000 125 -6.3122 2.00000 126 -6.2825 2.00000 127 -6.2224 2.00000 128 -6.2062 2.00000 129 -6.1717 2.00000 130 -6.0214 2.00000 131 -5.9939 2.00000 132 -5.9667 2.00000 133 -5.3453 2.00000 134 -5.2735 2.00000 135 -5.2724 2.00000 136 -5.1548 2.00000 137 -4.9911 2.00000 138 -4.9299 2.00000 139 -4.7863 2.00000 140 -4.6928 2.00000 141 -4.4587 2.00000 142 -4.4373 2.00000 143 -4.3684 2.00000 144 -4.2290 2.00000 145 -4.2119 2.00000 146 -4.1063 2.00000 147 -3.8733 2.00000 148 -3.8451 2.00000 149 -3.7476 2.00000 150 -3.7431 2.00000 151 -3.6406 2.00000 152 -3.6245 2.00000 153 -3.5014 2.00000 154 -3.3780 2.00000 155 -2.4034 2.00000 156 -2.3440 2.00000 157 -2.1959 2.00000 158 -2.0950 2.00000 159 -1.8857 2.00000 160 -1.8609 1.99999 161 -1.5599 0.00003 162 -0.3950 0.00000 163 -0.0263 0.00000 164 0.3433 0.00000 165 1.0598 0.00000 166 1.2313 0.00000 167 1.4284 0.00000 168 1.8432 0.00000 169 1.8969 0.00000 170 1.9741 0.00000 171 1.9889 0.00000 172 2.1989 0.00000 173 2.4422 0.00000 174 2.5255 0.00000 175 2.6887 0.00000 176 2.7597 0.00000 177 2.8299 0.00000 178 2.9778 0.00000 179 2.9807 0.00000 180 2.9924 0.00000 181 3.0110 0.00000 182 3.1355 0.00000 183 3.1838 0.00000 184 3.2647 0.00000 185 3.2990 0.00000 186 3.5047 0.00000 187 3.5893 0.00000 188 3.6854 0.00000 189 3.7573 0.00000 190 3.8057 0.00000 191 3.8255 0.00000 192 3.9264 0.00000 193 4.1043 0.00000 194 4.1258 0.00000 195 4.1822 0.00000 196 4.2272 0.00000 197 4.3198 0.00000 198 4.4605 0.00000 199 4.5265 0.00000 200 4.6211 0.00000 201 4.7139 0.00000 202 4.9073 0.00000 203 4.9504 0.00000 204 5.0330 0.00000 205 5.2009 0.00000 206 5.2184 0.00000 207 5.2670 0.00000 208 5.3187 0.00000 209 5.3341 0.00000 210 5.3517 0.00000 211 5.4647 0.00000 212 5.4686 0.00000 213 5.5720 0.00000 214 5.6119 0.00000 215 5.6576 0.00000 216 5.6693 0.00000 217 5.7177 0.00000 218 5.7831 0.00000 219 5.8033 0.00000 220 5.8887 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0.261E+01 -.639E+01 0.265E+01 0.387E+01 -.345E-04 0.220E-03 -.249E-05 ----------------------------------------------------------------------------------------------- -.839E+01 0.467E+02 0.141E+03 -.100E-11 0.210E-12 -.365E-11 0.840E+01 -.467E+02 -.142E+03 0.895E-02 -.163E-01 0.266E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22566 -0.12116 15.12391 0.004290 0.002096 0.002919 3.37957 4.82914 15.12391 0.004290 0.002096 0.002919 6.93896 9.13093 21.23394 -0.000588 0.004824 -0.008261 3.33372 4.18064 21.23394 -0.000588 0.004824 -0.008261 3.24631 8.18844 19.00537 -0.066106 -0.037715 0.007170 3.82380 1.51094 12.62742 0.073146 0.005922 0.000453 6.85155 3.23814 19.00537 -0.066106 -0.037715 0.007170 0.21856 6.46124 12.62742 0.073146 0.005922 0.000453 0.88115 2.44360 18.78460 0.013714 -0.003890 0.004986 6.33887 7.40615 12.30719 -0.032283 0.016926 0.002858 4.48638 7.39389 18.78460 0.013714 -0.003890 0.004986 2.73363 2.45586 12.30719 -0.032283 0.016926 0.002858 3.33216 8.74488 20.47249 0.034582 0.003603 0.013166 3.90088 0.35207 11.77334 -0.003661 -0.001784 -0.011496 6.93739 3.79458 20.47249 0.034582 0.003603 0.013166 0.29564 5.30237 11.77334 -0.003661 -0.001784 -0.011496 3.11256 9.32611 18.12493 0.022603 0.020145 -0.002868 3.57568 0.99340 14.09830 -0.001742 0.014636 0.003867 6.71780 4.37581 18.12493 0.022603 0.020145 -0.002868 -0.02956 5.94370 14.09830 -0.001742 0.014636 0.003867 2.07873 7.27563 18.96244 0.004555 -0.003472 0.011013 5.12982 2.27218 12.70132 -0.015222 -0.011158 0.009747 5.68396 2.32534 18.96244 0.004555 -0.003472 0.011013 1.52459 7.22247 12.70132 -0.015222 -0.011158 0.009747 1.14194 0.60542 16.54622 -0.012598 0.039615 0.015091 5.41936 8.78335 14.21588 0.032121 -0.028088 0.004839 4.74717 5.55571 16.54622 -0.012598 0.039615 0.015091 1.81413 3.83305 14.21588 0.032121 -0.028088 0.004839 1.86285 5.21046 16.63654 -0.001161 -0.041527 -0.000263 4.87054 4.62328 13.83763 -0.012290 -0.020633 -0.010042 5.46809 0.26016 16.63654 -0.001161 -0.041527 -0.000263 1.26531 9.57358 13.83763 -0.012290 -0.020633 -0.010042 0.54679 7.73268 15.84960 -0.014742 -0.018535 -0.022143 6.72034 1.90169 14.64185 -0.023899 -0.003166 -0.014403 4.15202 2.78238 15.84960 -0.014742 -0.018535 -0.022143 3.11510 6.85199 14.64185 -0.023899 -0.003166 -0.014403 1.26507 0.56928 20.65388 -0.016185 -0.000649 0.002559 1.25422 7.88969 22.01819 -0.021541 0.067381 0.020033 4.87031 5.51958 20.65388 -0.016185 -0.000649 0.002559 4.85946 2.93939 22.01819 -0.021541 0.067381 0.020033 1.76484 5.51325 20.79104 0.002817 -0.019183 0.001391 1.82991 2.90861 21.98104 0.034768 -0.008548 0.013371 5.37008 0.56296 20.79104 0.002817 -0.019183 0.001391 5.43515 7.85891 21.98104 0.034768 -0.008548 0.013371 3.44017 5.12688 23.15298 -0.030200 0.022493 -0.001497 3.29610 3.35149 19.41680 -0.023787 0.037258 0.062194 7.04540 0.17659 23.15298 -0.030200 0.022493 -0.001497 6.90134 8.30179 19.41680 -0.023787 0.037258 0.062194 0.94552 1.34349 17.15060 0.004429 -0.025544 -0.018715 5.75462 8.25666 13.37789 -0.005994 0.010722 0.004889 4.55076 6.29379 17.15060 0.004429 -0.025544 -0.018715 2.14938 3.30636 13.37789 -0.005994 0.010722 0.004889 1.83959 0.07516 16.97678 0.015453 -0.002422 0.000332 4.73026 9.43504 13.92492 -0.019349 0.027031 -0.015721 5.44483 5.02546 16.97678 0.015453 -0.002422 0.000332 1.12502 4.48475 13.92492 -0.019349 0.027031 -0.015721 1.12358 4.63722 16.36062 0.020143 -0.005691 -0.013462 5.72706 5.13648 13.88954 0.020269 0.012614 0.006961 4.72881 9.58752 16.36062 0.020143 -0.005691 -0.013462 2.12183 0.18618 13.88954 0.020269 0.012614 0.006961 1.49256 6.12022 16.52032 -0.001331 0.005328 0.005481 4.98033 3.85278 13.20743 0.003545 -0.006297 0.002761 5.09780 1.16992 16.52032 -0.001331 0.005328 0.005481 1.37509 8.80307 13.20743 0.003545 -0.006297 0.002761 1.43395 7.90323 15.45331 0.000111 -0.011452 0.015697 6.12046 2.00017 13.79595 0.001558 0.010769 0.010255 5.03919 2.95294 15.45331 0.000111 -0.011452 0.015697 2.51523 6.95046 13.79595 0.001558 0.010769 0.010255 0.18383 7.03869 15.15494 0.008125 0.012280 0.024913 0.34233 2.38296 14.43446 0.007438 0.003845 0.003540 3.78906 2.08839 15.15494 0.008125 0.012280 0.024913 3.94757 7.33325 14.43446 0.007438 0.003845 0.003540 1.10610 1.16595 19.86036 -0.000344 0.008763 -0.005237 1.22225 6.95119 21.69335 0.000373 -0.049155 -0.024932 4.71134 6.11625 19.86036 -0.000344 0.008763 -0.005237 4.82749 2.00090 21.69335 0.000373 -0.049155 -0.024932 2.08713 0.04431 20.45054 0.008370 -0.002067 0.002175 2.09521 8.20308 21.58389 0.016288 0.003338 -0.019382 5.69237 4.99460 20.45054 0.008370 -0.002067 0.002175 5.70044 3.25278 21.58389 0.016288 0.003338 -0.019382 0.95773 4.96976 20.56055 -0.013555 -0.006050 -0.003690 0.98944 3.19422 21.53396 -0.036433 0.026634 0.001601 4.56296 0.01946 20.56055 -0.013555 -0.006050 -0.003690 4.59467 8.14451 21.53396 -0.036433 0.026634 0.001601 1.93541 6.11398 19.98046 -0.004945 -0.004262 -0.001505 1.84637 1.95274 21.72296 -0.009721 0.011089 -0.019853 5.54064 1.16368 19.98046 -0.004945 -0.004262 -0.001505 5.45161 6.90304 21.72296 -0.009721 0.011089 -0.019853 2.66453 5.62166 23.46814 0.020004 0.004184 -0.003666 2.47336 3.13496 18.91810 -0.017368 -0.009772 -0.023093 6.26976 0.67137 23.46814 0.020004 0.004184 -0.003666 6.07860 8.08525 18.91810 -0.017368 -0.009772 -0.023093 0.08761 -0.43691 23.86350 -0.011020 -0.029223 0.011278 0.48094 7.96674 18.93104 0.047361 -0.021213 -0.045313 3.69284 4.51338 23.86350 -0.011020 -0.029223 0.011278 4.08617 3.01644 18.93104 0.047361 -0.021213 -0.045313 ----------------------------------------------------------------------------------- total drift: 0.026822 0.066172 -0.016115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7673114878 eV energy without entropy= -504.7673098066 energy(sigma->0) = -504.76731065 d Force = 0.9660112E-03[ 0.179E-03, 0.175E-02] d Energy = 0.9596306E-03 0.638E-05 d Force = 0.7294888E+01[ 0.731E+01, 0.728E+01] d Ewald = 0.7294889E+01-0.122E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9084990E-03 (-0.8842250E-02) number of electron 319.9999990 magnetization augmentation part 24.2933105 magnetization free energy = -0.499455784193E+03 energy without entropy= -0.499455782388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1617269E-03 (-0.1744384E-03) number of electron 319.9999990 magnetization augmentation part 24.2935758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 1.0647 free energy = -0.499455945920E+03 energy without entropy= -0.499455944166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1016719E-04 (-0.2770077E-05) number of electron 319.9999990 magnetization augmentation part 24.2934749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 1.0014 2.1040 free energy = -0.499455935753E+03 energy without entropy= -0.499455933966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7055023E-06 (-0.2674822E-05) number of electron 319.9999990 magnetization augmentation part 24.2934749 magnetization free energy = -0.499455936459E+03 energy without entropy= -0.499455934643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5991 2 -41.5991 3 -44.6225 4 -44.6225 5-100.0756 6 -95.9711 7-100.0756 8 -95.9711 9 -79.8495 10 -75.6374 11 -79.8495 12 -75.6374 13 -80.1772 14 -75.2404 15 -80.1772 16 -75.2404 17 -79.4098 18 -76.1216 19 -79.4098 20 -76.1216 21 -79.7495 22 -75.8676 23 -79.7495 24 -75.8676 25 -78.5145 26 -77.0456 27 -78.5145 28 -77.0456 29 -78.3594 30 -76.6072 31 -78.3594 32 -76.6072 33 -77.4933 34 -77.2275 35 -77.4933 36 -77.2275 37 -80.7350 38 -80.7841 39 -80.7350 40 -80.7841 41 -80.7115 42 -80.5689 43 -80.7115 44 -80.5689 45 -81.6976 46 -79.9028 47 -81.6976 48 -79.9028 49 -42.4532 50 -39.3419 51 -42.4532 52 -39.3419 53 -42.2962 54 -40.4683 55 -42.2962 56 -40.4683 57 -42.2560 58 -39.8287 59 -42.2560 60 -39.8287 61 -41.7899 62 -39.7224 63 -41.7899 64 -39.7224 65 -41.3153 66 -39.6488 67 -41.3153 68 -39.6488 69 -39.9326 70 -40.9361 71 -39.9326 72 -40.9361 73 -43.7620 74 -44.2207 75 -43.7620 76 -44.2207 77 -44.0962 78 -44.1937 79 -44.0962 80 -44.1937 81 -44.0307 82 -44.0791 83 -44.0307 84 -44.0791 85 -43.4332 86 -44.0753 87 -43.4332 88 -44.0753 89 -45.5640 90 -43.2905 91 -45.5640 92 -43.2905 93 -45.5205 94 -43.2576 95 -45.5205 96 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94 -8.3301 2.00000 95 -8.1921 2.00000 96 -8.1245 2.00000 97 -8.0827 2.00000 98 -8.0188 2.00000 99 -7.9780 2.00000 100 -7.9623 2.00000 101 -7.9130 2.00000 102 -7.9115 2.00000 103 -7.8793 2.00000 104 -7.8256 2.00000 105 -7.8160 2.00000 106 -7.7562 2.00000 107 -7.7493 2.00000 108 -7.7417 2.00000 109 -7.7205 2.00000 110 -7.5340 2.00000 111 -7.4808 2.00000 112 -7.4465 2.00000 113 -7.4299 2.00000 114 -7.2794 2.00000 115 -7.0906 2.00000 116 -6.9028 2.00000 117 -6.7629 2.00000 118 -6.7209 2.00000 119 -6.7198 2.00000 120 -6.6857 2.00000 121 -6.6786 2.00000 122 -6.6638 2.00000 123 -6.4385 2.00000 124 -6.4346 2.00000 125 -6.3130 2.00000 126 -6.2834 2.00000 127 -6.2224 2.00000 128 -6.2070 2.00000 129 -6.1724 2.00000 130 -6.0222 2.00000 131 -5.9948 2.00000 132 -5.9670 2.00000 133 -5.3464 2.00000 134 -5.2738 2.00000 135 -5.2736 2.00000 136 -5.1553 2.00000 137 -4.9928 2.00000 138 -4.9317 2.00000 139 -4.7874 2.00000 140 -4.6943 2.00000 141 -4.4598 2.00000 142 -4.4381 2.00000 143 -4.3688 2.00000 144 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0.00000 196 4.2232 0.00000 197 4.3158 0.00000 198 4.4564 0.00000 199 4.5117 0.00000 200 4.6198 0.00000 201 4.7130 0.00000 202 4.8896 0.00000 203 4.9480 0.00000 204 5.0234 0.00000 205 5.1995 0.00000 206 5.2167 0.00000 207 5.2641 0.00000 208 5.3124 0.00000 209 5.3251 0.00000 210 5.3485 0.00000 211 5.4560 0.00000 212 5.4653 0.00000 213 5.5699 0.00000 214 5.6085 0.00000 215 5.6532 0.00000 216 5.6670 0.00000 217 5.7112 0.00000 218 5.7813 0.00000 219 5.8006 0.00000 220 5.8847 0.00000 221 5.9055 0.00000 222 5.9631 0.00000 223 5.9665 0.00000 224 6.0545 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5192 2.00000 2 -28.5104 2.00000 3 -26.4002 2.00000 4 -26.3958 2.00000 5 -25.7185 2.00000 6 -25.6754 2.00000 7 -25.4977 2.00000 8 -25.4638 2.00000 9 -25.3800 2.00000 10 -25.2670 2.00000 11 -25.0669 2.00000 12 -25.0467 2.00000 13 -24.6840 2.00000 14 -24.6712 2.00000 15 -24.4274 2.00000 16 -24.4143 2.00000 17 -24.3738 2.00000 18 -24.3628 2.00000 19 -24.2140 2.00000 20 -24.1796 2.00000 21 -24.1251 2.00000 22 -24.0451 2.00000 23 -23.2729 2.00000 24 -23.2612 2.00000 25 -23.0879 2.00000 26 -23.0869 2.00000 27 -22.1079 2.00000 28 -22.1070 2.00000 29 -21.7987 2.00000 30 -21.7986 2.00000 31 -21.5279 2.00000 32 -21.4868 2.00000 33 -21.2287 2.00000 34 -21.1782 2.00000 35 -20.3027 2.00000 36 -20.2678 2.00000 37 -20.2247 2.00000 38 -20.2139 2.00000 39 -20.0270 2.00000 40 -19.9915 2.00000 41 -14.8168 2.00000 42 -14.6428 2.00000 43 -14.2623 2.00000 44 -14.2505 2.00000 45 -13.8618 2.00000 46 -13.7808 2.00000 47 -13.3255 2.00000 48 -13.2922 2.00000 49 -13.1020 2.00000 50 -13.0183 2.00000 51 -12.7938 2.00000 52 -12.7679 2.00000 53 -12.5919 2.00000 54 -12.5226 2.00000 55 -11.9838 2.00000 56 -11.9158 2.00000 57 -11.5940 2.00000 58 -11.5160 2.00000 59 -11.4774 2.00000 60 -11.2907 2.00000 61 -11.2673 2.00000 62 -11.2251 2.00000 63 -10.9361 2.00000 64 -10.8152 2.00000 65 -10.7706 2.00000 66 -10.7181 2.00000 67 -10.6843 2.00000 68 -10.6290 2.00000 69 -10.5928 2.00000 70 -10.5144 2.00000 71 -10.2820 2.00000 72 -10.2208 2.00000 73 -10.1131 2.00000 74 -10.0747 2.00000 75 -10.0334 2.00000 76 -9.9772 2.00000 77 -9.9409 2.00000 78 -9.9202 2.00000 79 -9.7169 2.00000 80 -9.7038 2.00000 81 -9.6789 2.00000 82 -9.5791 2.00000 83 -9.5021 2.00000 84 -9.4009 2.00000 85 -9.0729 2.00000 86 -8.8509 2.00000 87 -8.7855 2.00000 88 -8.7112 2.00000 89 -8.5628 2.00000 90 -8.5183 2.00000 91 -8.4230 2.00000 92 -8.3929 2.00000 93 -8.3145 2.00000 94 -8.2780 2.00000 95 -8.2000 2.00000 96 -8.1174 2.00000 97 -8.0638 2.00000 98 -8.0605 2.00000 99 -8.0329 2.00000 100 -8.0218 2.00000 101 -8.0110 2.00000 102 -7.9659 2.00000 103 -7.9343 2.00000 104 -7.8301 2.00000 105 -7.8022 2.00000 106 -7.7506 2.00000 107 -7.7156 2.00000 108 -7.6896 2.00000 109 -7.6600 2.00000 110 -7.4938 2.00000 111 -7.4815 2.00000 112 -7.4698 2.00000 113 -7.4193 2.00000 114 -7.4159 2.00000 115 -7.0339 2.00000 116 -6.9902 2.00000 117 -6.7855 2.00000 118 -6.7740 2.00000 119 -6.7168 2.00000 120 -6.7059 2.00000 121 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4.51232 23.86341 -0.013933 -0.020838 0.001439 4.08669 3.01730 18.93041 0.029612 -0.014517 -0.034249 ----------------------------------------------------------------------------------- total drift: 0.016311 0.044153 -0.010835 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7680270264 eV energy without entropy= -504.7680252103 energy(sigma->0) = -504.76802612 d Force = 0.6947216E-03[ 0.590E-03, 0.799E-03] d Energy = 0.7155386E-03-0.208E-04 d Force = 0.3628951E+01[ 0.363E+01, 0.363E+01] d Ewald = 0.3628950E+01 0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000716 1 .order -0.000695 -0.000799 -0.000590 (g-gl).g = 0.517E-02 g.g = 0.566E-02 gl.gl = 0.332E-02 g(Force) = 0.566E-02 g(Stress)= 0.000E+00 ortho = 0.272E-03 gamma = 1.55378 trial = 0.13135 opt step = 0.50174 (harmonic = 0.50174) maximal distance =0.00384236 next E = -504.768838 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7057417E-03 (-0.7033005E-01) number of electron 319.9999992 magnetization augmentation part 24.2901131 magnetization free energy = -0.499456641495E+03 energy without entropy= -0.499456639335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1253853E-02 (-0.1374679E-02) number of electron 319.9999992 magnetization augmentation part 24.2909712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 1.0469 free energy = -0.499457895348E+03 energy without entropy= -0.499457893442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9467302E-04 (-0.2206106E-04) number of electron 319.9999992 magnetization augmentation part 24.2906209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 1.0068 2.0978 free energy = -0.499457800675E+03 energy without entropy= -0.499457798727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1212105E-04 (-0.2221128E-04) number of electron 319.9999992 magnetization augmentation part 24.2903747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 2.2354 0.9891 0.9891 free energy = -0.499457788554E+03 energy without entropy= -0.499457786595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2506767E-05 (-0.4029163E-05) number of electron 319.9999992 magnetization augmentation part 24.2903747 magnetization free energy = -0.499457791060E+03 energy without entropy= -0.499457789161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6024 2 -41.6024 3 -44.6210 4 -44.6210 5-100.0792 6 -95.9706 7-100.0792 8 -95.9706 9 -79.8488 10 -75.6334 11 -79.8488 12 -75.6334 13 -80.1807 14 -75.2355 15 -80.1807 16 -75.2355 17 -79.4072 18 -76.1225 19 -79.4072 20 -76.1225 21 -79.7636 22 -75.8732 23 -79.7636 24 -75.8732 25 -78.5191 26 -77.0431 27 -78.5191 28 -77.0431 29 -78.3628 30 -76.6098 31 -78.3628 32 -76.6098 33 -77.5042 34 -77.2353 35 -77.5042 36 -77.2353 37 -80.7374 38 -80.7806 39 -80.7374 40 -80.7806 41 -80.7109 42 -80.5737 43 -80.7109 44 -80.5737 45 -81.6936 46 -79.9021 47 -81.6936 48 -79.9021 49 -42.4642 50 -39.3396 51 -42.4642 52 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0.262E+01 -.635E+01 0.261E+01 0.385E+01 0.152E-03 0.117E-03 -.718E-03 ----------------------------------------------------------------------------------------------- -.797E+01 0.461E+02 0.142E+03 0.213E-13 -.551E-12 0.616E-11 0.798E+01 -.460E+02 -.142E+03 -.853E-03 -.146E-03 -.716E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22369 -0.12009 15.12292 -0.006014 -0.000816 0.005532 3.38155 4.83020 15.12292 -0.006014 -0.000816 0.005532 6.93734 9.13099 21.23269 0.007404 0.009101 0.003490 3.33210 4.18070 21.23269 0.007404 0.009101 0.003490 3.24615 8.18867 19.00536 0.009067 0.033852 -0.032590 3.82486 1.51111 12.62737 0.020513 -0.027925 -0.048565 6.85138 3.23837 19.00536 0.009067 0.033852 -0.032590 0.21962 6.46141 12.62737 0.020513 -0.027925 -0.048565 0.88141 2.44306 18.78443 -0.015795 0.008374 0.018162 6.33904 7.40646 12.30717 -0.013600 -0.004034 0.013384 4.48664 7.39336 18.78443 -0.015795 0.008374 0.018162 2.73381 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6.95176 13.79681 -0.004291 0.009839 -0.007776 0.18212 7.03941 15.15686 -0.000469 -0.011405 0.002184 0.34185 2.38445 14.43435 0.006063 0.002733 0.001845 3.78735 2.08912 15.15686 -0.000469 -0.011405 0.002184 3.94709 7.33475 14.43435 0.006063 0.002733 0.001845 1.10486 1.16435 19.86069 0.001907 0.010451 -0.004070 1.22264 6.95130 21.69255 0.000850 0.003550 -0.001077 4.71010 6.11465 19.86069 0.001907 0.010451 -0.004070 4.82787 2.00101 21.69255 0.000850 0.003550 -0.001077 2.08536 0.04244 20.45137 0.008798 0.003404 0.003366 2.09464 8.20443 21.58557 0.008922 0.001387 -0.009508 5.69059 4.99273 20.45137 0.008798 0.003404 0.003366 5.69987 3.25413 21.58557 0.008922 0.001387 -0.009508 0.95606 4.97013 20.55830 0.012712 0.008987 0.011776 0.98914 3.19499 21.53771 0.014247 0.017091 0.021580 4.56130 0.01984 20.55830 0.012712 0.008987 0.011776 4.59437 8.14529 21.53771 0.014247 0.017091 0.021580 1.93439 6.11455 19.97871 -0.006639 -0.018490 0.023881 1.84528 1.95248 21.72332 0.001282 0.009315 -0.020722 5.53963 1.16426 19.97871 -0.006639 -0.018490 0.023881 5.45051 6.90278 21.72332 0.001282 0.009315 -0.020722 2.66646 5.62550 23.46981 -0.013266 0.024823 0.006101 2.47350 3.13714 18.91565 0.004076 -0.006270 -0.007566 6.27170 0.67521 23.46981 -0.013266 0.024823 0.006101 6.07874 8.08744 18.91565 0.004076 -0.006270 -0.007566 0.08160 -0.44099 23.86316 -0.021816 0.002530 -0.025542 0.48291 7.97000 18.92864 -0.020586 0.003122 -0.002875 3.68684 4.50930 23.86316 -0.021816 0.002530 -0.025542 4.08815 3.01970 18.92864 -0.020586 0.003122 -0.002875 ----------------------------------------------------------------------------------- total drift: 0.015748 0.088160 -0.040121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7689129149 eV energy without entropy= -504.7689110158 energy(sigma->0) = -504.76891197 d Force = 0.8525626E-03[ 0.412E-04, 0.166E-02] d Energy = 0.8858885E-03-0.333E-04 d Force = 0.1024334E+02[ 0.103E+02, 0.102E+02] d Ewald = 0.1024335E+02-0.559E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7535858E-03 (-0.8636362E-02) number of electron 319.9999993 magnetization augmentation part 24.2906331 magnetization free energy = -0.499458542139E+03 energy without entropy= -0.499458540406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1700273E-03 (-0.1842488E-03) number of electron 319.9999993 magnetization augmentation part 24.2905514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 1.2068 free energy = -0.499458712167E+03 energy without entropy= -0.499458710591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8667565E-05 (-0.4651054E-05) number of electron 319.9999993 magnetization augmentation part 24.2905514 magnetization free energy = -0.499458703499E+03 energy without entropy= 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----------------------------------------------------------------------------------------------- -.773E+01 0.460E+02 0.142E+03 0.192E-12 0.394E-12 0.409E-11 0.772E+01 -.459E+02 -.142E+03 0.140E-01 0.304E-01 -.221E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22321 -0.11982 15.12271 -0.006413 -0.002543 0.004711 3.38202 4.83048 15.12271 -0.006413 -0.002543 0.004711 6.93698 9.13110 21.23239 0.008369 0.009635 0.006964 3.33174 4.18081 21.23239 0.008369 0.009635 0.006964 3.24619 8.18907 19.00503 0.006325 -0.004060 0.000687 3.82535 1.51088 12.62687 -0.003784 0.010607 -0.021755 6.85143 3.23877 19.00503 0.006325 -0.004060 0.000687 0.22011 6.46117 12.62687 -0.003784 0.010607 -0.021755 0.88132 2.44300 18.78456 -0.017069 0.008790 0.013329 6.33895 7.40650 12.30730 -0.000028 -0.016288 0.013034 4.48656 7.39329 18.78456 -0.017069 0.008790 0.013329 2.73372 2.45621 12.30730 -0.000028 -0.016288 0.013034 3.33260 8.74611 20.47261 0.025015 -0.007406 0.001042 3.90155 0.35253 11.77171 0.001488 0.009020 -0.005408 6.93784 3.79581 20.47261 0.025015 -0.007406 0.001042 0.29632 5.30282 11.77171 0.001488 0.009020 -0.005408 3.11506 9.32734 18.12424 0.008362 -0.009082 0.025124 3.57739 0.99190 14.09725 0.001189 0.010806 -0.001361 6.72030 4.37705 18.12424 0.008362 -0.009082 0.025124 -0.02784 5.94220 14.09725 0.001189 0.010806 -0.001361 2.07839 7.27771 18.96213 -0.019825 -0.019974 0.002664 5.12963 2.27266 12.70089 0.017276 -0.000397 0.008362 5.68363 2.32742 18.96213 -0.019825 -0.019974 0.002664 1.52440 7.22295 12.70089 0.017276 -0.000397 0.008362 1.14084 0.60643 16.54795 0.015603 -0.007640 0.000328 5.42182 8.78481 14.21433 -0.002051 0.006929 0.012569 4.74608 5.55673 16.54795 0.015603 -0.007640 0.000328 1.81659 3.83452 14.21433 -0.002051 0.006929 0.012569 1.86282 5.20444 16.63733 0.000821 0.009385 -0.010443 4.87328 4.62175 13.83866 0.000097 -0.006905 -0.007871 5.46805 0.25414 16.63733 0.000821 0.009385 -0.010443 1.26804 9.57204 13.83866 0.000097 -0.006905 -0.007871 0.54358 7.73180 15.85058 0.005544 0.019125 0.012655 6.72016 1.90219 14.64105 -0.001706 0.001185 0.011749 4.14882 2.78150 15.85058 0.005544 0.019125 0.012655 3.11493 6.85249 14.64105 -0.001706 0.001185 0.011749 1.26295 0.56776 20.65470 -0.002900 0.005953 -0.006146 1.25422 7.89055 22.02164 -0.011151 -0.004413 -0.033812 4.86818 5.51806 20.65470 -0.002900 0.005953 -0.006146 4.85945 2.94026 22.02164 -0.011151 -0.004413 -0.033812 1.76314 5.51424 20.78983 -0.009959 -0.022138 -0.022664 1.83332 2.90851 21.98100 -0.039099 -0.005117 -0.002504 5.36838 0.56394 20.78983 -0.009959 -0.022138 -0.022664 5.43856 7.85880 21.98100 -0.039099 -0.005117 -0.002504 3.43747 5.12633 23.15356 -0.001147 -0.014652 0.013426 3.29623 3.35329 19.41610 0.011415 -0.001434 -0.015536 7.04271 0.17604 23.15356 -0.001147 -0.014652 0.013426 6.90147 8.30359 19.41610 0.011415 -0.001434 -0.015536 0.94683 1.34278 17.15383 -0.009727 0.010789 0.005100 5.75624 8.25679 13.37699 -0.001367 0.006735 -0.007299 4.55207 6.29308 17.15383 -0.009727 0.010789 0.005100 2.15100 3.30649 13.37699 -0.001367 0.006735 -0.007299 1.83973 0.07544 16.97647 0.007082 0.005571 -0.009861 4.73208 9.43771 13.92374 0.007505 -0.001234 -0.006622 5.44496 5.02573 16.97647 0.007082 0.005571 -0.009861 1.12685 4.48741 13.92374 0.007505 -0.001234 -0.006622 1.12671 4.63148 16.35274 0.012964 -0.006481 -0.014424 5.73020 5.13564 13.88855 0.007275 0.006499 0.009229 4.73195 9.58178 16.35274 0.012964 -0.006481 -0.014424 2.12496 0.18534 13.88855 0.007275 0.006499 0.009229 1.49149 6.11478 16.52504 0.007434 -0.024624 0.005026 4.98230 3.85194 13.20761 -0.000987 -0.008398 0.001566 5.09673 1.16449 16.52504 0.007434 -0.024624 0.005026 1.37707 8.80223 13.20761 -0.000987 -0.008398 0.001566 1.43229 7.90094 15.45735 0.000068 -0.014040 0.010827 6.11990 2.00191 13.79696 -0.005381 0.008752 -0.010794 5.03753 2.95064 15.45735 0.000068 -0.014040 0.010827 2.51467 6.95221 13.79696 -0.005381 0.008752 -0.010794 0.18165 7.03949 15.15740 -0.000821 -0.013758 -0.001970 0.34179 2.38488 14.43434 -0.000474 -0.001239 0.003148 3.78689 2.08920 15.15740 -0.000821 -0.013758 -0.001970 3.94702 7.33517 14.43434 -0.000474 -0.001239 0.003148 1.10455 1.16402 19.86074 0.001831 0.011358 -0.003777 1.22275 6.95136 21.69233 0.000161 0.017634 0.004360 4.70979 6.11432 19.86074 0.001831 0.011358 -0.003777 4.82798 2.00107 21.69233 0.000161 0.017634 0.004360 2.08497 0.04197 20.45163 0.004728 0.007452 0.005000 2.09458 8.20481 21.58592 0.002763 -0.000030 -0.006042 5.69020 4.99227 20.45163 0.004728 0.007452 0.005000 5.69981 3.25451 21.58592 0.002763 -0.000030 -0.006042 0.95574 4.97032 20.55782 0.003837 0.002642 0.009693 0.98920 3.19537 21.53893 0.011009 0.018048 0.017287 4.56098 0.02003 20.55782 0.003837 0.002642 0.009693 4.59443 8.14566 21.53893 0.011009 0.018048 0.017287 1.93406 6.11453 19.97848 -0.005414 -0.014082 0.018362 1.84500 1.95251 21.72321 0.002210 0.006614 -0.022303 5.53929 1.16423 19.97848 -0.005414 -0.014082 0.018362 5.45023 6.90280 21.72321 0.002210 0.006614 -0.022303 2.66685 5.62678 23.47032 -0.003987 0.018329 0.002068 2.47358 3.13767 18.91491 0.015868 -0.002814 0.001598 6.27209 0.67649 23.47032 -0.003987 0.018329 0.002068 6.07881 8.08796 18.91491 0.015868 -0.002814 0.001598 0.07978 -0.44206 23.86281 -0.017144 -0.007902 -0.011927 0.48324 7.97090 18.92796 -0.025803 0.004795 0.002612 3.68501 4.50823 23.86281 -0.017144 -0.007902 -0.011927 4.08848 3.02061 18.92796 -0.025803 0.004795 0.002612 ----------------------------------------------------------------------------------- total drift: 0.002225 0.069624 -0.016768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7694931537 eV energy without entropy= -504.7694916402 energy(sigma->0) = -504.76949240 d Force = 0.5722196E-03[ 0.396E-03, 0.749E-03] d Energy = 0.5802388E-03-0.802E-05 d Force = 0.2634067E+01[ 0.263E+01, 0.263E+01] d Ewald = 0.2634068E+01-0.859E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000580 1 .order -0.000572 -0.000749 -0.000396 (g-gl).g = 0.371E-02 g.g = 0.357E-02 gl.gl = 0.566E-02 g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.111E-03 gamma = 0.65560 trial = 0.20543 opt step = 0.43609 (harmonic = 0.43609) maximal distance =0.00271171 next E = -504.769707 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4310247E-03 (-0.1080485E-01) number of electron 319.9999994 magnetization augmentation part 24.2905795 magnetization free energy = -0.499459143191E+03 energy without entropy= -0.499459141894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1994155E-03 (-0.2216005E-03) number of electron 319.9999994 magnetization augmentation part 24.2904575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.2589 free energy = -0.499459342607E+03 energy without entropy= -0.499459341470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1272642E-04 (-0.6266300E-05) number of electron 319.9999994 magnetization augmentation part 24.2903768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 1.0357 1.9490 free energy = -0.499459329881E+03 energy without entropy= -0.499459328822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1189004E-05 (-0.2068753E-05) number of electron 319.9999994 magnetization augmentation part 24.2903768 magnetization free energy = -0.499459331070E+03 energy without entropy= -0.499459330107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6046 2 -41.6046 3 -44.6170 4 -44.6170 5-100.0778 6 -95.9750 7-100.0778 8 -95.9750 9 -79.8459 10 -75.6296 11 -79.8459 12 -75.6296 13 -80.1732 14 -75.2514 15 -80.1732 16 -75.2514 17 -79.4182 18 -76.1221 19 -79.4182 20 -76.1221 21 -79.7580 22 -75.8786 23 -79.7580 24 -75.8786 25 -78.5247 26 -77.0425 27 -78.5247 28 -77.0425 29 -78.3679 30 -76.6104 31 -78.3679 32 -76.6104 33 -77.5070 34 -77.2402 35 -77.5070 36 -77.2402 37 -80.7351 38 -80.7750 39 -80.7351 40 -80.7750 41 -80.7076 42 -80.5733 43 -80.7076 44 -80.5733 45 -81.6886 46 -79.8980 47 -81.6886 48 -79.8980 49 -42.4683 50 -39.3370 51 -42.4683 52 -39.3370 53 -42.3057 54 -40.4509 55 -42.3057 56 -40.4509 57 -42.2593 58 -39.8172 59 -42.2593 60 -39.8172 61 -41.8071 62 -39.7318 63 -41.8071 64 -39.7318 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----------------------------------------------------------------------------------------------- -.747E+01 0.459E+02 0.142E+03 0.104E-11 -.433E-12 0.378E-11 0.747E+01 -.458E+02 -.142E+03 0.415E-02 -.937E-02 -.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22269 -0.11950 15.12247 -0.007319 -0.004455 0.003365 3.38255 4.83079 15.12247 -0.007319 -0.004455 0.003365 6.93657 9.13122 21.23206 0.008559 0.009511 0.011205 3.33134 4.18093 21.23206 0.008559 0.009511 0.011205 3.24625 8.18951 19.00467 0.004552 -0.049397 0.042083 3.82590 1.51062 12.62632 -0.032488 0.057902 0.010958 6.85148 3.23922 19.00467 0.004552 -0.049397 0.042083 0.22066 6.46091 12.62632 -0.032488 0.057902 0.010958 0.88122 2.44293 18.78471 -0.018922 0.009162 0.010399 6.33885 7.40655 12.30744 0.017245 -0.030590 0.012561 4.48646 7.39323 18.78471 -0.018922 0.009162 0.010399 2.73362 2.45626 12.30744 0.017245 -0.030590 0.012561 3.33300 8.74635 20.47269 0.016084 -0.008726 -0.008126 3.90170 0.35292 11.77142 0.005608 -0.018818 -0.029813 6.93823 3.79606 20.47269 0.016084 -0.008726 -0.008126 0.29646 5.30321 11.77142 0.005608 -0.018818 -0.029813 3.11580 9.32735 18.12446 0.000919 0.020842 -0.003241 3.57780 0.99168 14.09703 0.002081 0.006748 -0.007139 6.72104 4.37705 18.12446 0.000919 0.020842 -0.003241 -0.02743 5.94197 14.09703 0.002081 0.006748 -0.007139 2.07800 7.27791 18.96212 -0.003222 -0.005501 0.000659 5.12972 2.27279 12.70090 0.022805 -0.002180 0.002358 5.68323 2.32761 18.96212 -0.003222 -0.005501 0.000659 1.52449 7.22309 12.70090 0.022805 -0.002180 0.002358 1.14077 0.60656 16.54840 0.011148 -0.004998 -0.003838 5.42251 8.78513 14.21410 -0.019497 0.018704 0.009757 4.74600 5.55686 16.54840 0.011148 -0.004998 -0.003838 1.81728 3.83484 14.21410 -0.019497 0.018704 0.009757 1.86282 5.20327 16.63744 0.002872 -0.011424 -0.011720 4.87379 4.62115 13.83877 0.018977 0.016885 -0.000272 5.46805 0.25298 16.63744 0.002872 -0.011424 -0.011720 1.26856 9.57145 13.83877 0.018977 0.016885 -0.000272 0.54286 7.73173 15.85089 0.003412 0.022942 0.017903 6.72002 1.90228 14.64094 0.010152 0.007052 0.013954 4.14809 2.78143 15.85089 0.003412 0.022942 0.017903 3.11478 6.85257 14.64094 0.010152 0.007052 0.013954 1.26236 0.56747 20.65485 0.005547 0.005103 -0.007060 1.25406 7.89083 22.02228 -0.002800 -0.022254 -0.047976 4.86760 5.51777 20.65485 0.005547 0.005103 -0.007060 4.85929 2.94053 22.02228 -0.002800 -0.022254 -0.047976 1.76255 5.51428 20.78924 0.000304 -0.016818 -0.013352 1.83379 2.90844 21.98092 -0.035887 -0.002826 0.002191 5.36779 0.56398 20.78924 0.000304 -0.016818 -0.013352 5.43903 7.85873 21.98092 -0.035887 -0.002826 0.002191 3.43694 5.12593 23.15390 -0.016346 0.006590 0.001865 3.29644 3.35375 19.41594 0.000841 -0.009231 -0.033117 7.04218 0.17563 23.15390 -0.016346 0.006590 0.001865 6.90168 8.30405 19.41594 0.000841 -0.009231 -0.033117 0.94706 1.34270 17.15464 -0.010531 0.011563 0.005845 5.75659 8.25689 13.37671 0.001502 0.004387 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-0.001903 -0.016623 -0.006182 0.34171 2.38536 14.43433 -0.008903 -0.006384 0.005182 3.78637 2.08929 15.15800 -0.001903 -0.016623 -0.006182 3.94695 7.33565 14.43433 -0.008903 -0.006384 0.005182 1.10420 1.16366 19.86079 0.001361 0.011888 -0.002997 1.22287 6.95144 21.69208 -0.000880 0.033153 0.010941 4.70943 6.11395 19.86079 0.001361 0.011888 -0.002997 4.82811 2.00114 21.69208 -0.000880 0.033153 0.010941 2.08453 0.04144 20.45192 -0.000165 0.011345 0.007168 2.09450 8.20523 21.58632 -0.004368 -0.001885 -0.001557 5.68976 4.99174 20.45192 -0.000165 0.011345 0.007168 5.69974 3.25493 21.58632 -0.004368 -0.001885 -0.001557 0.95538 4.97054 20.55727 -0.006128 -0.004659 0.007897 0.98926 3.19579 21.54030 0.007065 0.018848 0.012666 4.56062 0.02024 20.55727 -0.006128 -0.004659 0.007897 4.59450 8.14609 21.54030 0.007065 0.018848 0.012666 1.93368 6.11450 19.97821 -0.004520 -0.009957 0.013229 1.84468 1.95253 21.72309 0.003110 0.002795 -0.023986 5.53891 1.16420 19.97821 -0.004520 -0.009957 0.013229 5.44992 6.90283 21.72309 0.003110 0.002795 -0.023986 2.66729 5.62821 23.47089 0.006742 0.010836 -0.002096 2.47366 3.13826 18.91408 0.029448 0.001160 0.012485 6.27252 0.67792 23.47089 0.006742 0.010836 -0.002096 6.07890 8.08855 18.91408 0.029448 0.001160 0.012485 0.07772 -0.44326 23.86242 -0.012837 -0.020925 0.003338 0.48361 7.97192 18.92721 -0.031897 0.006661 0.009252 3.68296 4.50703 23.86242 -0.012837 -0.020925 0.003338 4.08884 3.02162 18.92721 -0.031897 0.006661 0.009252 ----------------------------------------------------------------------------------- total drift: 0.010611 0.081323 -0.023439 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7697454287 eV energy without entropy= -504.7697444657 energy(sigma->0) = -504.76974495 d Force = 0.2259602E-03[ 0.737E-05, 0.445E-03] d Energy = 0.2522750E-03-0.263E-04 d Force = 0.2959529E+01[ 0.296E+01, 0.296E+01] d Ewald = 0.2959531E+01-0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8344661E-03 (-0.1065214E-01) number of electron 319.9999995 magnetization augmentation part 24.2915452 magnetization free energy = -0.499460164347E+03 energy without entropy= -0.499460163425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1943941E-03 (-0.2171458E-03) number of electron 319.9999995 magnetization augmentation part 24.2915331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 1.1224 free energy = -0.499460358741E+03 energy without entropy= -0.499460357925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1223698E-04 (-0.5293228E-05) number of electron 319.9999995 magnetization augmentation part 24.2914116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 1.0013 1.8412 free energy = -0.499460346504E+03 energy without entropy= -0.499460345703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2054076E-06 (-0.2775662E-05) number of electron 319.9999995 magnetization augmentation part 24.2914116 magnetization free energy = -0.499460346709E+03 energy without entropy= -0.499460345930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6041 2 -41.6041 3 -44.6167 4 -44.6167 5-100.0746 6 -95.9774 7-100.0746 8 -95.9774 9 -79.8455 10 -75.6379 11 -79.8455 12 -75.6379 13 -80.1696 14 -75.2499 15 -80.1696 16 -75.2499 17 -79.4119 18 -76.1215 19 -79.4119 20 -76.1215 21 -79.7548 22 -75.8813 23 -79.7548 24 -75.8813 25 -78.5240 26 -77.0428 27 -78.5240 28 -77.0428 29 -78.3685 30 -76.6090 31 -78.3685 32 -76.6090 33 -77.5058 34 -77.2399 35 -77.5058 36 -77.2399 37 -80.7351 38 -80.7760 39 -80.7351 40 -80.7760 41 -80.7053 42 -80.5740 43 -80.7053 44 -80.5740 45 -81.6875 46 -79.8973 47 -81.6875 48 -79.8973 49 -42.4646 50 -39.3362 51 -42.4646 52 -39.3362 53 -42.3073 54 -40.4514 55 -42.3073 56 -40.4514 57 -42.2596 58 -39.8142 59 -42.2596 60 -39.8142 61 -41.8139 62 -39.7312 63 -41.8139 64 -39.7312 65 -41.3317 66 -39.6675 67 -41.3317 68 -39.6675 69 -39.9618 70 -40.9432 71 -39.9618 72 -40.9432 73 -43.7612 74 -44.1925 75 -43.7612 76 -44.1925 77 -44.0888 78 -44.1831 79 -44.0888 80 -44.1831 81 -44.0213 82 -44.0819 83 -44.0213 84 -44.0819 85 -43.4353 86 -44.0793 87 -43.4353 88 -44.0793 89 -45.5555 90 -43.2752 91 -45.5555 92 -43.2752 93 -45.5116 94 -43.2383 95 -45.5116 96 -43.2383 E-fermi : -1.7077 XC(G=0): -4.2284 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289268 Edisp (eV): -5.31006 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78575.36876 78916.96822-85464.55450 -396.87914 378.47136 331.65489 Hartree 83340.09676 83661.94533-77710.74625 -200.58128 188.37590 190.69931 E(xc) -1470.52165 -1470.19830 -1473.77513 -0.99356 0.97593 0.90661 Local ************************158810.04771 559.25792 -530.58573 -493.36626 n-local -842.97036 -835.70523 -856.79380 -2.76643 0.77801 1.07032 augment 206.69649 209.29368 219.96127 2.43806 -2.35362 -1.77975 Kinetic 6061.52353 6086.17352 6265.79249 40.10272 -35.39217 -30.05615 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71569 -6.48185 -5.86449 0.06613 -0.14198 -0.00047 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-.232E+02 0.500E+02 -.245E+03 0.255E+02 -.555E+02 0.251E+03 -.234E+01 0.547E+01 -.603E+01 0.264E-03 -.106E-03 0.395E-03 -.331E+02 0.212E+02 -.635E+01 0.394E+02 -.238E+02 0.246E+01 -.635E+01 0.260E+01 0.386E+01 -.595E-04 -.201E-04 0.190E-05 -.232E+02 0.500E+02 -.245E+03 0.255E+02 -.555E+02 0.251E+03 -.234E+01 0.547E+01 -.603E+01 0.264E-03 -.106E-03 0.395E-03 -.331E+02 0.212E+02 -.635E+01 0.394E+02 -.238E+02 0.246E+01 -.635E+01 0.260E+01 0.386E+01 -.595E-04 -.201E-04 0.190E-05 ----------------------------------------------------------------------------------------------- -.736E+01 0.458E+02 0.142E+03 0.149E-12 -.576E-12 0.318E-11 0.737E+01 -.457E+02 -.142E+03 0.229E-02 -.209E-02 -.687E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22229 -0.11927 15.12229 -0.004228 -0.004350 0.003850 3.38295 4.83102 15.12229 -0.004228 -0.004350 0.003850 6.93630 9.13145 21.23189 0.006195 0.008509 0.009483 3.33107 4.18115 21.23189 0.006195 0.008509 0.009483 3.24635 8.18933 19.00484 -0.013762 -0.026115 0.033594 3.82601 1.51108 12.62594 -0.011873 0.012964 0.014918 6.85158 3.23903 19.00484 -0.013762 -0.026115 0.033594 0.22077 6.46138 12.62594 -0.011873 0.012964 0.014918 0.88090 2.44298 18.78497 -0.004416 -0.005455 0.007730 6.33897 7.40623 12.30772 0.000671 -0.009467 0.004064 4.48614 7.39327 18.78497 -0.004416 -0.005455 0.007730 2.73374 2.45593 12.30772 0.000671 -0.009467 0.004064 3.33356 8.74647 20.47266 0.003554 -0.013119 -0.002797 3.90190 0.35305 11.77080 0.005524 0.000122 -0.018762 6.93879 3.79618 20.47266 0.003554 -0.013119 -0.002797 0.29666 5.30334 11.77080 0.005524 0.000122 -0.018762 3.11650 9.32760 18.12462 -0.003381 0.008466 0.002954 3.57820 0.99155 14.09674 0.003001 0.009618 -0.010056 6.72173 4.37731 18.12462 -0.003381 0.008466 0.002954 -0.02703 5.94185 14.09674 0.003001 0.009618 -0.010056 2.07760 7.27802 18.96211 0.006456 0.002871 0.000462 5.13008 2.27289 12.70094 0.018806 0.000225 -0.002815 5.68283 2.32773 18.96211 0.006456 0.002871 0.000462 1.52485 7.22318 12.70094 0.018806 0.000225 -0.002815 1.14083 0.60662 16.54877 0.000827 0.011148 0.000642 5.42291 8.78565 14.21402 -0.014416 0.008207 -0.000225 4.74607 5.55692 16.54877 0.000827 0.011148 0.000642 1.81767 3.83535 14.21402 -0.014416 0.008207 -0.000225 1.86285 5.20207 16.63739 0.010731 -0.024251 -0.010685 4.87450 4.62081 13.83886 0.016946 0.021325 0.000370 5.46809 0.25177 16.63739 0.010731 -0.024251 -0.010685 1.26926 9.57111 13.83886 0.016946 0.021325 0.000370 0.54223 7.73194 15.85140 -0.001492 0.015051 0.014656 6.72001 1.90245 14.64101 0.006063 0.007465 0.010151 4.14747 2.78165 15.85140 -0.001492 0.015051 0.014656 3.11478 6.85274 14.64101 0.006063 0.007465 0.010151 1.26189 0.56727 20.65490 0.007833 0.004437 -0.007283 1.25388 7.89081 22.02228 -0.000981 -0.005174 -0.042450 4.86713 5.51757 20.65490 0.007833 0.004437 -0.007283 4.85911 2.94051 22.02228 -0.000981 -0.005174 -0.042450 1.76202 5.51411 20.78854 0.014675 -0.015195 0.003970 1.83379 2.90834 21.98087 -0.015221 -0.005650 0.013752 5.36725 0.56381 20.78854 0.014675 -0.015195 0.003970 5.43902 7.85864 21.98087 -0.015221 -0.005650 0.013752 3.43625 5.12563 23.15424 -0.014585 0.013384 -0.006436 3.29664 3.35407 19.41539 -0.009048 -0.000029 -0.017902 7.04149 0.17534 23.15424 -0.014585 0.013384 -0.006436 6.90188 8.30436 19.41539 -0.009048 -0.000029 -0.017902 0.94714 1.34277 17.15546 -0.007285 0.000892 -0.002388 5.75692 8.25704 13.37637 -0.001489 0.009632 0.002365 4.55238 6.29306 17.15546 -0.007285 0.000892 -0.002388 2.15169 3.30675 13.37637 -0.001489 0.009632 0.002365 1.83997 0.07573 16.97604 0.021366 -0.003972 -0.001307 4.73310 9.43891 13.92300 0.016075 -0.009962 0.000135 5.44521 5.02603 16.97604 0.021366 -0.003972 -0.001307 1.12787 4.48862 13.92300 0.016075 -0.009962 0.000135 1.12849 4.62864 16.34872 0.015712 -0.000962 -0.012482 5.73188 5.13545 13.88838 -0.011912 -0.006711 0.008089 4.73372 9.57894 16.34872 0.015712 -0.000962 -0.012482 2.12664 0.18516 13.88838 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5.68936 4.99139 20.45227 -0.000798 0.013053 0.005980 5.69962 3.25530 21.58667 -0.004916 -0.002651 -0.001401 0.95498 4.97068 20.55687 -0.016170 -0.012266 0.003651 0.98941 3.19641 21.54171 -0.009772 0.021651 0.001572 4.56021 0.02038 20.55687 -0.016170 -0.012266 0.003651 4.59465 8.14670 21.54171 -0.009772 0.021651 0.001572 1.93328 6.11435 19.97814 -0.003819 -0.004061 0.003053 1.84443 1.95259 21.72269 0.001530 0.001259 -0.025445 5.53851 1.16405 19.97814 -0.003819 -0.004061 0.003053 5.44966 6.90288 21.72269 0.001530 0.001259 -0.025445 2.66777 5.62966 23.47139 0.008283 0.008583 -0.002018 2.47410 3.13881 18.91348 0.023615 -0.000085 0.008765 6.27301 0.67937 23.47139 0.008283 0.008583 -0.002018 6.07934 8.08911 18.91348 0.023615 -0.000085 0.008765 0.07569 -0.44462 23.86211 -0.012332 -0.023879 0.009284 0.48356 7.97293 18.92663 -0.017970 -0.000182 0.000975 3.68092 4.50568 23.86211 -0.012332 -0.023879 0.009284 4.08879 3.02264 18.92663 -0.017970 -0.000182 0.000975 ----------------------------------------------------------------------------------- total drift: 0.004924 0.088526 -0.019801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7704096321 eV energy without entropy= -504.7704088534 energy(sigma->0) = -504.77040924 d Force = 0.6357791E-03[ 0.476E-03, 0.795E-03] d Energy = 0.6642034E-03-0.284E-04 d Force = 0.9901656E+00[ 0.991E+00, 0.989E+00] d Ewald = 0.9901657E+00-0.903E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000664 1 .order -0.000636 -0.000795 -0.000476 (g-gl).g = 0.300E-02 g.g = 0.313E-02 gl.gl = 0.357E-02 g(Force) = 0.313E-02 g(Stress)= 0.000E+00 ortho = 0.319E-04 gamma = 0.84046 trial = 0.25156 opt step = 0.62749 (harmonic = 0.62749) maximal distance =0.00360736 next E = -504.770737 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5473371E-03 (-0.2380202E-01) number of electron 319.9999997 magnetization augmentation part 24.2931302 magnetization free energy = -0.499460893841E+03 energy without entropy= -0.499460893055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4321514E-03 (-0.4846925E-03) number of electron 319.9999997 magnetization augmentation part 24.2931369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 1.1274 free energy = -0.499461325992E+03 energy without entropy= -0.499461325314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2956344E-04 (-0.1187835E-04) number of electron 319.9999997 magnetization augmentation part 24.2929502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 1.0011 1.8600 free energy = -0.499461296429E+03 energy without entropy= -0.499461295751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1173394E-05 (-0.6310635E-05) number of electron 319.9999997 magnetization augmentation part 24.2929502 magnetization free energy = -0.499461295255E+03 energy without entropy= -0.499461294583E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6021 2 -41.6021 3 -44.6176 4 -44.6176 5-100.0696 6 -95.9796 7-100.0696 8 -95.9796 9 -79.8449 10 -75.6489 11 -79.8449 12 -75.6489 13 -80.1648 14 -75.2469 15 -80.1648 16 -75.2469 17 -79.4020 18 -76.1191 19 -79.4020 20 -76.1191 21 -79.7499 22 -75.8841 23 -79.7499 24 -75.8841 25 -78.5218 26 -77.0422 27 -78.5218 28 -77.0422 29 -78.3681 30 -76.6060 31 -78.3681 32 -76.6060 33 -77.5025 34 -77.2385 35 -77.5025 36 -77.2385 37 -80.7356 38 -80.7785 39 -80.7356 40 -80.7785 41 -80.7026 42 -80.5757 43 -80.7026 44 -80.5757 45 -81.6876 46 -79.8967 47 -81.6876 48 -79.8967 49 -42.4576 50 -39.3341 51 -42.4576 52 -39.3341 53 -42.3081 54 -40.4514 55 -42.3081 56 -40.4514 57 -42.2585 58 -39.8085 59 -42.2585 60 -39.8085 61 -41.8230 62 -39.7290 63 -41.8230 64 -39.7290 65 -41.3317 66 -39.6636 67 -41.3317 68 -39.6636 69 -39.9573 70 -40.9435 71 -39.9573 72 -40.9435 73 -43.7610 74 -44.2008 75 -43.7610 76 -44.2008 77 -44.0875 78 -44.1844 79 -44.0875 80 -44.1844 81 -44.0224 82 -44.0920 83 -44.0224 84 -44.0920 85 -43.4386 86 -44.0812 87 -43.4386 88 -44.0812 89 -45.5549 90 -43.2782 91 -45.5549 92 -43.2782 93 -45.5139 94 -43.2430 95 -45.5139 96 -43.2430 E-fermi : -1.7087 XC(G=0): -4.2234 alpha+bet : -3.1374 Fermi energy: -1.7087223945 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5165 2.00000 2 -28.4988 2.00000 3 -26.3930 2.00000 4 -26.3842 2.00000 5 -25.7298 2.00000 6 -25.6391 2.00000 7 -25.5140 2.00000 8 -25.4428 2.00000 9 -25.4258 2.00000 10 -25.1986 2.00000 11 -25.0745 2.00000 12 -25.0314 2.00000 13 -24.6156 2.00000 14 -24.6088 2.00000 15 -24.3880 2.00000 16 -24.3834 2.00000 17 -24.3660 2.00000 18 -24.3620 2.00000 19 -24.3119 2.00000 20 -24.3044 2.00000 21 -24.1334 2.00000 22 -24.0287 2.00000 23 -23.2864 2.00000 24 -23.2633 2.00000 25 -23.1000 2.00000 26 -23.0982 2.00000 27 -22.1257 2.00000 28 -22.1252 2.00000 29 -21.7765 2.00000 30 -21.7697 2.00000 31 -21.5686 2.00000 32 -21.4863 2.00000 33 -21.2622 2.00000 34 -21.1535 2.00000 35 -20.3294 2.00000 36 -20.2663 2.00000 37 -20.2376 2.00000 38 -20.2057 2.00000 39 -20.0455 2.00000 40 -19.9753 2.00000 41 -14.8328 2.00000 42 -14.4356 2.00000 43 -14.2620 2.00000 44 -14.2394 2.00000 45 -13.8509 2.00000 46 -13.7227 2.00000 47 -13.4653 2.00000 48 -13.1373 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289254 Edisp (eV): -5.30953 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78574.35473 78915.75990-85463.81660 -397.06329 379.32461 331.67076 Hartree 83339.05748 83660.82840-77709.63455 -200.06935 188.61387 190.64854 E(xc) -1470.54294 -1470.21254 -1473.79470 -0.99419 0.98224 0.90599 Local ************************158807.97041 558.74478 -531.49715 -493.32507 n-local -843.01141 -835.79568 -856.89699 -2.79527 0.79141 1.06497 augment 206.71659 209.28190 219.97987 2.43910 -2.37071 -1.77700 Kinetic 6061.70957 6085.99506 6266.06112 40.19584 -35.68243 -30.01802 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71537 -6.48133 -5.86522 0.06743 -0.13913 -0.00150 ------------------------------------------------------------------------------------- Total 3.10457 0.84772 -3.25802 0.52505 0.02271 -0.83134 in kB 2.67987 0.73175 -2.81233 0.45323 0.01960 -0.71761 external pressure = 0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.383E+01 0.155E+01 0.145E+03 -.322E+01 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-.230E+02 0.502E+02 -.245E+03 0.253E+02 -.557E+02 0.251E+03 -.233E+01 0.549E+01 -.602E+01 0.372E-03 -.137E-03 0.581E-03 -.332E+02 0.211E+02 -.626E+01 0.396E+02 -.237E+02 0.235E+01 -.636E+01 0.260E+01 0.387E+01 -.139E-03 -.127E-04 0.428E-03 -.230E+02 0.502E+02 -.245E+03 0.253E+02 -.557E+02 0.251E+03 -.233E+01 0.549E+01 -.602E+01 0.372E-03 -.137E-03 0.581E-03 -.332E+02 0.211E+02 -.626E+01 0.396E+02 -.237E+02 0.235E+01 -.636E+01 0.260E+01 0.387E+01 -.139E-03 -.127E-04 0.428E-03 ----------------------------------------------------------------------------------------------- -.721E+01 0.456E+02 0.143E+03 0.135E-12 0.639E-13 0.336E-11 0.722E+01 -.455E+02 -.143E+03 0.184E-02 -.286E-02 -.444E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22170 -0.11893 15.12203 0.000155 -0.005222 0.003881 3.38354 4.83137 15.12203 0.000155 -0.005222 0.003881 6.93591 9.13178 21.23163 0.002301 0.007667 0.006222 3.33067 4.18149 21.23163 0.002301 0.007667 0.006222 3.24650 8.18904 19.00511 -0.041780 0.009042 0.019258 3.82617 1.51178 12.62538 0.019563 -0.054375 0.021745 6.85174 3.23875 19.00511 -0.041780 0.009042 0.019258 0.22093 6.46207 12.62538 0.019563 -0.054375 0.021745 0.88043 2.44305 18.78537 0.018099 -0.026359 0.005201 6.33915 7.40574 12.30815 -0.024932 0.020103 -0.007777 4.48566 7.39335 18.78537 0.018099 -0.026359 0.005201 2.73391 2.45544 12.30815 -0.024932 0.020103 -0.007777 3.33439 8.74665 20.47262 -0.010134 -0.016996 0.006014 3.90220 0.35324 11.76987 0.003920 0.029393 -0.002220 6.93963 3.79636 20.47262 -0.010134 -0.016996 0.006014 0.29696 5.30353 11.76987 0.003920 0.029393 -0.002220 3.11753 9.32799 18.12486 -0.006987 -0.013676 0.013525 3.57880 0.99136 14.09632 0.003975 0.013886 -0.013974 6.72277 4.37769 18.12486 -0.006987 -0.013676 0.013525 -0.02643 5.94166 14.09632 0.003975 0.013886 -0.013974 2.07700 7.27819 18.96210 0.024015 0.012431 0.001596 5.13062 2.27303 12.70100 0.011981 0.004610 -0.011045 5.68223 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0.027528 1.83379 2.90820 21.98079 0.014356 -0.008699 0.032613 5.36645 0.56356 20.78749 0.035937 -0.013992 0.027528 5.43902 7.85849 21.98079 0.014356 -0.008699 0.032613 3.43523 5.12520 23.15474 -0.015868 0.019055 -0.016815 3.29695 3.35454 19.41456 -0.022658 0.012571 0.002364 7.04046 0.17490 23.15474 -0.015868 0.019055 -0.016815 6.90218 8.30483 19.41456 -0.022658 0.012571 0.002364 0.94727 1.34286 17.15668 -0.002702 -0.014783 -0.014720 5.75743 8.25727 13.37585 -0.006332 0.017632 0.017835 4.55250 6.29316 17.15668 -0.002702 -0.014783 -0.014720 2.15220 3.30697 13.37585 -0.006332 0.017632 0.017835 1.84027 0.07596 16.97567 0.033316 -0.012021 0.006922 4.73402 9.43964 13.92248 0.009865 -0.004717 -0.000968 5.44551 5.02625 16.97567 0.033316 -0.012021 0.006922 1.12879 4.48935 13.92248 0.009865 -0.004717 -0.000968 1.12993 4.62660 16.34573 0.011562 -0.000854 -0.011775 5.73299 5.13529 13.88834 -0.016359 -0.011085 0.006886 4.73516 9.57690 16.34573 0.011562 -0.000854 -0.011775 2.12775 0.18500 13.88834 -0.016359 -0.011085 0.006886 1.49105 6.10913 16.52903 -0.015673 0.025477 -0.002323 4.98378 3.85074 13.20783 0.001961 -0.010619 -0.000867 5.09628 1.15884 16.52903 -0.015673 0.025477 -0.002323 1.37854 8.80104 13.20783 0.001961 -0.010619 -0.000867 1.43101 7.89831 15.46112 0.018158 -0.008487 0.002641 6.11912 2.00378 13.79711 -0.000521 0.001050 -0.002217 5.03625 2.94801 15.46112 0.018158 -0.008487 0.002641 2.51389 6.95407 13.79711 -0.000521 0.001050 -0.002217 0.17988 7.03929 15.15919 0.004513 -0.005093 0.003037 0.34127 2.38626 14.43446 -0.005609 -0.005402 0.005882 3.78512 2.08899 15.15919 0.004513 -0.005093 0.003037 3.94650 7.33656 14.43446 -0.005609 -0.005402 0.005882 1.10343 1.16318 19.86082 0.003245 0.010327 -0.002816 1.22313 6.95260 21.69184 -0.005654 -0.006332 -0.002617 4.70867 6.11347 19.86082 0.003245 0.010327 -0.002816 4.82836 2.00231 21.69184 -0.005654 -0.006332 -0.002617 2.08352 0.04058 20.45279 -0.002012 0.015761 0.004171 2.09421 8.20614 21.58719 -0.005519 -0.003700 -0.001588 5.68876 4.99088 20.45279 -0.002012 0.015761 0.004171 5.69944 3.25584 21.58719 -0.005519 -0.003700 -0.001588 0.95438 4.97088 20.55626 -0.031491 -0.023617 -0.002675 0.98963 3.19733 21.54382 -0.035567 0.026233 -0.015172 4.55961 0.02059 20.55626 -0.031491 -0.023617 -0.002675 4.59487 8.14763 21.54382 -0.035567 0.026233 -0.015172 1.93267 6.11412 19.97802 -0.002955 0.005229 -0.012733 1.84405 1.95268 21.72208 -0.001101 -0.001217 -0.027665 5.53791 1.16383 19.97802 -0.002955 0.005229 -0.012733 5.44929 6.90297 21.72208 -0.001101 -0.001217 -0.027665 2.66849 5.63182 23.47214 0.010783 0.004786 -0.002290 2.47475 3.13964 18.91258 0.014933 -0.001806 0.003288 6.27373 0.68153 23.47214 0.010783 0.004786 -0.002290 6.07999 8.08993 18.91258 0.014933 -0.001806 0.003288 0.07264 -0.44664 23.86164 -0.011877 -0.028231 0.018284 0.48348 7.97444 18.92576 0.002480 -0.010188 -0.011415 3.67788 4.50365 23.86164 -0.011877 -0.028231 0.018284 4.08872 3.02415 18.92576 0.002480 -0.010188 -0.011415 ----------------------------------------------------------------------------------- total drift: 0.018029 0.088418 -0.026062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7708283806 eV energy without entropy= -504.7708277080 energy(sigma->0) = -504.77082804 d Force = 0.3673564E-03[ 0.228E-04, 0.712E-03] d Energy = 0.4187484E-03-0.514E-04 d Force = 0.1484485E+01[ 0.149E+01, 0.148E+01] d Ewald = 0.1484485E+01 0.245E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9228246E-03 (-0.1480402E-01) number of electron 319.9999999 magnetization augmentation part 24.2930308 magnetization free energy = -0.499462219253E+03 energy without entropy= -0.499462218570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2750770E-03 (-0.3052091E-03) number of electron 319.9999999 magnetization augmentation part 24.2930620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.499462494330E+03 energy without entropy= -0.499462493688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1824557E-04 (-0.6157045E-05) number of electron 319.9999999 magnetization augmentation part 24.2930834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 0.9816 1.9688 free energy = -0.499462476085E+03 energy without entropy= -0.499462475424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2347879E-06 (-0.5552890E-05) number of electron 319.9999999 magnetization augmentation part 24.2930834 magnetization free energy = -0.499462475850E+03 energy without entropy= -0.499462475179E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6012 2 -41.6012 3 -44.6173 4 -44.6173 5-100.0670 6 -95.9807 7-100.0670 8 -95.9807 9 -79.8378 10 -75.6468 11 -79.8378 12 -75.6468 13 -80.1646 14 -75.2497 15 -80.1646 16 -75.2497 17 -79.3978 18 -76.1209 19 -79.3978 20 -76.1209 21 -79.7520 22 -75.8851 23 -79.7520 24 -75.8851 25 -78.5192 26 -77.0422 27 -78.5192 28 -77.0422 29 -78.3683 30 -76.6049 31 -78.3683 32 -76.6049 33 -77.5030 34 -77.2374 35 -77.5030 36 -77.2374 37 -80.7354 38 -80.7811 39 -80.7354 40 -80.7811 41 -80.7001 42 -80.5747 43 -80.7001 44 -80.5747 45 -81.6872 46 -79.8959 47 -81.6872 48 -79.8959 49 -42.4585 50 -39.3343 51 -42.4585 52 -39.3343 53 -42.3000 54 -40.4554 55 -42.3000 56 -40.4554 57 -42.2600 58 -39.8124 59 -42.2600 60 -39.8124 61 -41.8205 62 -39.7239 63 -41.8205 64 -39.7239 65 -41.3297 66 -39.6601 67 -41.3297 68 -39.6601 69 -39.9562 70 -40.9450 71 -39.9562 72 -40.9450 73 -43.7583 74 -44.2058 75 -43.7583 76 -44.2058 77 -44.0902 78 -44.1900 79 -44.0902 80 -44.1900 81 -44.0151 82 -44.0887 83 -44.0151 84 -44.0887 85 -43.4380 86 -44.0798 87 -43.4380 88 -44.0798 89 -45.5578 90 -43.2825 91 -45.5578 92 -43.2825 93 -45.5074 94 -43.2429 95 -45.5074 96 -43.2429 E-fermi : -1.7098 XC(G=0): -4.2246 alpha+bet : -3.1374 Fermi energy: -1.7098482331 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5148 2.00000 2 -28.4970 2.00000 3 -26.3912 2.00000 4 -26.3823 2.00000 5 -25.7302 2.00000 6 -25.6404 2.00000 7 -25.5132 2.00000 8 -25.4428 2.00000 9 -25.4251 2.00000 10 -25.1979 2.00000 11 -25.0733 2.00000 12 -25.0305 2.00000 13 -24.6149 2.00000 14 -24.6081 2.00000 15 -24.3883 2.00000 16 -24.3795 2.00000 17 -24.3663 2.00000 18 -24.3575 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-.882E-04 0.102E-03 ----------------------------------------------------------------------------------------------- -.730E+01 0.454E+02 0.143E+03 0.107E-12 -.391E-13 0.544E-12 0.732E+01 -.453E+02 -.143E+03 0.748E-03 -.414E-02 -.515E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22127 -0.11874 15.12188 0.004830 -0.003968 0.003300 3.38396 4.83155 15.12188 0.004830 -0.003968 0.003300 6.93565 9.13211 21.23152 -0.000498 0.005875 0.003142 3.33041 4.18182 21.23152 -0.000498 0.005875 0.003142 3.24612 8.18895 19.00552 -0.005240 0.016915 0.002035 3.82651 1.51163 12.62523 0.011073 -0.029725 0.020674 6.85135 3.23865 19.00552 -0.005240 0.016915 0.002035 0.22128 6.46193 12.62523 0.011073 -0.029725 0.020674 0.88030 2.44279 18.78571 0.006597 -0.023351 0.007434 6.33898 7.40563 12.30836 -0.010058 0.011857 -0.006755 4.48554 7.39309 18.78571 0.006597 -0.023351 0.007434 2.73375 2.45533 12.30836 -0.010058 0.011857 -0.006755 3.33486 8.74658 20.47267 -0.018131 -0.014226 0.015354 3.90246 0.35372 11.76918 0.006574 0.020261 -0.004749 6.94010 3.79628 20.47267 -0.018131 -0.014226 0.015354 0.29722 5.30402 11.76918 0.006574 0.020261 -0.004749 3.11819 9.32810 18.12519 -0.014693 -0.013958 0.017374 3.57927 0.99139 14.09585 0.008445 0.010045 -0.006234 6.72342 4.37780 18.12519 -0.014693 -0.013958 0.017374 -0.02596 5.94169 14.09585 0.008445 0.010045 -0.006234 2.07685 7.27846 18.96211 0.009717 0.005859 0.003528 5.13114 2.27319 12.70091 0.003871 -0.000460 -0.011178 5.68209 2.32817 18.96211 0.009717 0.005859 0.003528 1.52590 7.22348 12.70091 0.003871 -0.000460 -0.011178 1.14082 0.60720 16.54978 0.004294 0.006265 0.001525 5.42383 8.78690 14.21359 0.001852 -0.008630 -0.011996 4.74606 5.55749 16.54978 0.004294 0.006265 0.001525 1.81860 3.83660 14.21359 0.001852 -0.008630 -0.011996 1.86318 5.19852 16.63716 0.019176 -0.015037 -0.005493 4.87652 4.62026 13.83913 0.003136 0.008240 -0.001580 5.46842 0.24822 16.63716 0.019176 -0.015037 -0.005493 1.27128 9.57055 13.83913 0.003136 0.008240 -0.001580 0.54050 7.73255 15.85280 -0.007209 -0.004854 -0.002907 6.71998 1.90296 14.64123 -0.008777 0.003479 0.001497 4.14573 2.78225 15.85280 -0.007209 -0.004854 -0.002907 3.11475 6.85326 14.64123 -0.008777 0.003479 0.001497 1.26084 0.56680 20.65497 0.008857 0.008089 -0.001040 1.25345 7.89099 22.02188 -0.006477 0.026106 -0.025234 4.86607 5.51710 20.65497 0.008857 0.008089 -0.001040 4.85869 2.94070 22.02188 -0.006477 0.026106 -0.025234 1.76106 5.51351 20.78707 0.019632 -0.016363 0.023257 1.83395 2.90799 21.98112 0.007064 -0.002698 0.026347 5.36630 0.56322 20.78707 0.019632 -0.016363 0.023257 5.43919 7.85828 21.98112 0.007064 -0.002698 0.026347 3.43431 5.12511 23.15489 0.003703 -0.007665 -0.000895 3.29689 3.35502 19.41400 -0.002233 0.016394 0.012791 7.03955 0.17481 23.15489 0.003703 -0.007665 -0.000895 6.90213 8.30531 19.41400 -0.002233 0.016394 0.012791 0.94732 1.34276 17.15737 -0.005151 -0.002289 -0.003196 5.75772 8.25763 13.37570 -0.004896 0.014653 0.015847 4.55256 6.29306 17.15737 -0.005151 -0.002289 -0.003196 2.15248 3.30734 13.37570 -0.004896 0.014653 0.015847 1.84087 0.07597 16.97548 0.017164 0.002105 -0.001149 4.73479 9.44011 13.92210 0.001781 0.001893 -0.003718 5.44611 5.02627 16.97548 0.017164 0.002105 -0.001149 1.12956 4.48981 13.92210 0.001781 0.001893 -0.003718 1.13109 4.62515 16.34347 0.002507 -0.007665 -0.013874 5.73358 5.13504 13.88839 -0.004797 -0.005141 0.005760 4.73633 9.57544 16.34347 0.002507 -0.007665 -0.013874 2.12835 0.18475 13.88839 -0.004797 -0.005141 0.005760 1.49073 6.10772 16.53019 -0.008098 0.007573 -0.000495 4.98423 3.85020 13.20787 0.002638 -0.000535 0.006927 5.09596 1.15743 16.53019 -0.008098 0.007573 -0.000495 1.37900 8.80049 13.20787 0.002638 -0.000535 0.006927 1.43086 7.89737 15.46231 0.012149 -0.007804 0.005660 6.11886 2.00437 13.79707 0.002265 -0.000908 0.001984 5.03610 2.94708 15.46231 0.012149 -0.007804 0.005660 2.51363 6.95467 13.79707 0.002265 -0.000908 0.001984 0.17940 7.03910 15.15974 0.006933 0.002599 0.008018 0.34101 2.38658 14.43458 0.000535 -0.001974 0.004803 3.78464 2.08880 15.15974 0.006933 0.002599 0.008018 3.94624 7.33688 14.43458 0.000535 -0.001974 0.004803 1.10315 1.16310 19.86080 0.003519 0.012184 -0.005426 1.22317 6.95303 21.69170 -0.006580 -0.016627 -0.006998 4.70838 6.11339 19.86080 0.003519 0.012184 -0.005426 4.82841 2.00273 21.69170 -0.006580 -0.016627 -0.006998 2.08307 0.04040 20.45321 0.002460 0.014875 0.001008 2.09402 8.20648 21.58754 0.003474 -0.000763 -0.006921 5.68830 4.99070 20.45321 0.002460 0.014875 0.001008 5.69925 3.25619 21.58754 0.003474 -0.000763 -0.006921 0.95358 4.97075 20.55580 -0.018821 -0.017594 0.000521 0.98937 3.19829 21.54514 -0.024987 0.019135 -0.012427 4.55881 0.02046 20.55580 -0.018821 -0.017594 0.000521 4.59461 8.14859 21.54514 -0.024987 0.019135 -0.012427 1.93221 6.11402 19.97778 -0.002432 0.003728 -0.011716 1.84377 1.95272 21.72133 -0.003100 0.000307 -0.028080 5.53745 1.16373 19.97778 -0.002432 0.003728 -0.011716 5.44901 6.90302 21.72133 -0.003100 0.000307 -0.028080 2.66913 5.63342 23.47264 0.001225 0.009689 0.001703 2.47539 3.14021 18.91197 -0.005967 -0.005625 -0.007782 6.27436 0.68312 23.47264 0.001225 0.009689 0.001703 6.08063 8.09050 18.91197 -0.005967 -0.005625 -0.007782 0.07034 -0.44841 23.86152 -0.019775 -0.009889 0.000125 0.48346 7.97540 18.92501 0.002452 -0.010377 -0.010772 3.67557 4.50188 23.86152 -0.019775 -0.009889 0.000125 4.08869 3.02510 18.92501 0.002452 -0.010377 -0.010772 ----------------------------------------------------------------------------------- total drift: 0.025848 0.068330 -0.016238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7715720586 eV energy without entropy= -504.7715713872 energy(sigma->0) = -504.77157172 d Force = 0.6877466E-03[ 0.517E-03, 0.859E-03] d Energy = 0.7436780E-03-0.559E-04 d Force = 0.1720816E+01[ 0.172E+01, 0.172E+01] d Ewald = 0.1720816E+01-0.392E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000744 1 .order -0.000688 -0.000859 -0.000517 (g-gl).g = 0.344E-02 g.g = 0.346E-02 gl.gl = 0.313E-02 g(Force) = 0.346E-02 g(Stress)= 0.000E+00 ortho = 0.607E-04 gamma = 1.09731 trial = 0.24369 opt step = 0.38752 (harmonic = 0.61202) maximal distance =0.00253407 next E = -504.771736 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4439544E-03 (-0.5176028E-02) number of electron 320.0000000 magnetization augmentation part 24.2931052 magnetization free energy = -0.499462920039E+03 energy without entropy= -0.499462919359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9796421E-04 (-0.1085643E-03) number of electron 320.0000000 magnetization augmentation part 24.2931282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 1.0052 free energy = -0.499463018003E+03 energy without entropy= -0.499463017349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6267263E-05 (-0.2217140E-05) number of electron 320.0000000 magnetization augmentation part 24.2931282 magnetization free energy = -0.499463011736E+03 energy without entropy= -0.499463011070E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6008 2 -41.6008 3 -44.6172 4 -44.6172 5-100.0661 6 -95.9811 7-100.0661 8 -95.9811 9 -79.8334 10 -75.6448 11 -79.8334 12 -75.6448 13 -80.1653 14 -75.2515 15 -80.1653 16 -75.2515 17 -79.3954 18 -76.1209 19 -79.3954 20 -76.1209 21 -79.7543 22 -75.8871 23 -79.7543 24 -75.8871 25 -78.5174 26 -77.0423 27 -78.5174 28 -77.0423 29 -78.3696 30 -76.6031 31 -78.3696 32 -76.6031 33 -77.5040 34 -77.2367 35 -77.5040 36 -77.2367 37 -80.7361 38 -80.7826 39 -80.7361 40 -80.7826 41 -80.6981 42 -80.5743 43 -80.6981 44 -80.5743 45 -81.6866 46 -79.8960 47 -81.6866 48 -79.8960 49 -42.4604 50 -39.3345 51 -42.4604 52 -39.3345 53 -42.2950 54 -40.4579 55 -42.2950 56 -40.4579 57 -42.2623 58 -39.8156 59 -42.2623 60 -39.8156 61 -41.8170 62 -39.7208 63 -41.8170 64 -39.7208 65 -41.3277 66 -39.6580 67 -41.3277 68 -39.6580 69 -39.9552 70 -40.9462 71 -39.9552 72 -40.9462 73 -43.7571 74 -44.2086 75 -43.7571 76 -44.2086 77 -44.0916 78 -44.1933 79 -44.0916 80 -44.1933 81 -44.0114 82 -44.0865 83 -44.0114 84 -44.0865 85 -43.4380 86 -44.0791 87 -43.4380 88 -44.0791 89 -45.5604 90 -43.2859 91 -45.5604 92 -43.2859 93 -45.5032 94 -43.2432 95 -45.5032 96 -43.2432 E-fermi : -1.7105 XC(G=0): -4.2269 alpha+bet : -3.1374 Fermi energy: -1.7105187789 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5143 2.00000 2 -28.4965 2.00000 3 -26.3902 2.00000 4 -26.3812 2.00000 5 -25.7306 2.00000 6 -25.6413 2.00000 7 -25.5130 2.00000 8 -25.4430 2.00000 9 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-1.8708 1.99999 161 -1.5557 0.00001 162 -0.3796 0.00000 163 -0.0227 0.00000 164 0.3397 0.00000 165 1.0514 0.00000 166 1.2356 0.00000 167 1.4365 0.00000 168 1.8467 0.00000 169 1.9061 0.00000 170 1.9754 0.00000 171 1.9889 0.00000 172 2.2031 0.00000 173 2.4423 0.00000 174 2.5241 0.00000 175 2.6907 0.00000 176 2.7741 0.00000 177 2.8403 0.00000 178 2.9703 0.00000 179 2.9885 0.00000 180 2.9924 0.00000 181 3.0092 0.00000 182 3.1415 0.00000 183 3.1772 0.00000 184 3.2719 0.00000 185 3.3046 0.00000 186 3.5053 0.00000 187 3.5867 0.00000 188 3.6969 0.00000 189 3.7618 0.00000 190 3.7999 0.00000 191 3.8241 0.00000 192 3.9357 0.00000 193 4.1104 0.00000 194 4.1163 0.00000 195 4.1810 0.00000 196 4.2179 0.00000 197 4.3100 0.00000 198 4.4729 0.00000 199 4.5342 0.00000 200 4.6196 0.00000 201 4.7153 0.00000 202 4.9138 0.00000 203 4.9462 0.00000 204 5.0362 0.00000 205 5.1930 0.00000 206 5.2225 0.00000 207 5.2674 0.00000 208 5.3192 0.00000 209 5.3429 0.00000 210 5.3473 0.00000 211 5.4681 0.00000 212 5.4712 0.00000 213 5.5742 0.00000 214 5.6120 0.00000 215 5.6631 0.00000 216 5.6684 0.00000 217 5.7160 0.00000 218 5.7891 0.00000 219 5.8083 0.00000 220 5.8865 0.00000 221 5.9053 0.00000 222 5.9674 0.00000 223 5.9751 0.00000 224 6.0541 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5077 2.00000 2 -28.4987 2.00000 3 -26.3876 2.00000 4 -26.3831 2.00000 5 -25.7124 2.00000 6 -25.6689 2.00000 7 -25.4948 2.00000 8 -25.4607 2.00000 9 -25.3778 2.00000 10 -25.2646 2.00000 11 -25.0668 2.00000 12 -25.0466 2.00000 13 -24.6753 2.00000 14 -24.6620 2.00000 15 -24.4156 2.00000 16 -24.4023 2.00000 17 -24.3819 2.00000 18 -24.3710 2.00000 19 -24.2057 2.00000 20 -24.1737 2.00000 21 -24.1116 2.00000 22 -24.0346 2.00000 23 -23.2768 2.00000 24 -23.2650 2.00000 25 -23.0988 2.00000 26 -23.0978 2.00000 27 -22.1198 2.00000 28 -22.1192 2.00000 29 -21.8058 2.00000 30 -21.8055 2.00000 31 -21.5249 2.00000 32 -21.4833 2.00000 33 -21.2242 2.00000 34 -21.1731 2.00000 35 -20.3086 2.00000 36 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0.251E+02 -.558E+02 0.251E+03 -.230E+01 0.549E+01 -.599E+01 0.102E-02 0.354E-03 -.331E-03 -.333E+02 0.211E+02 -.618E+01 0.396E+02 -.237E+02 0.226E+01 -.637E+01 0.259E+01 0.387E+01 0.548E-03 -.507E-03 0.578E-03 ----------------------------------------------------------------------------------------------- -.732E+01 0.452E+02 0.143E+03 0.533E-12 -.554E-12 0.112E-11 0.740E+01 -.451E+02 -.143E+03 -.477E-01 -.259E-01 0.515E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.22102 -0.11863 15.12180 0.006881 -0.003505 0.002898 3.38421 4.83166 15.12180 0.006881 -0.003505 0.002898 6.93550 9.13231 21.23145 -0.002157 0.005042 0.001561 3.33026 4.18201 21.23145 -0.002157 0.005042 0.001561 3.24589 8.18889 19.00576 0.015673 0.021140 -0.007996 3.82672 1.51155 12.62515 0.005252 -0.016305 0.020363 6.85113 3.23859 19.00576 0.015673 0.021140 -0.007996 0.22148 6.46184 12.62515 0.005252 -0.016305 0.020363 0.88023 2.44264 18.78591 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8.14916 21.54592 -0.018658 0.014673 -0.010835 1.93194 6.11397 19.97764 -0.001992 0.002692 -0.011227 1.84361 1.95275 21.72089 -0.004163 0.001086 -0.028152 5.53717 1.16367 19.97764 -0.001992 0.002692 -0.011227 5.44884 6.90304 21.72089 -0.004163 0.001086 -0.028152 2.66951 5.63436 23.47294 -0.004061 0.012004 0.003924 2.47577 3.14054 18.91162 -0.018087 -0.008221 -0.014051 6.27474 0.68406 23.47294 -0.004061 0.012004 0.003924 6.08101 8.09084 18.91162 -0.018087 -0.008221 -0.014051 0.06898 -0.44946 23.86145 -0.023786 0.000728 -0.010133 0.48344 7.97596 18.92456 0.002556 -0.010937 -0.010301 3.67421 4.50083 23.86145 -0.023786 0.000728 -0.010133 4.08868 3.02567 18.92456 0.002556 -0.010937 -0.010301 ----------------------------------------------------------------------------------- total drift: 0.026860 0.077111 -0.010643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7718486756 eV energy without entropy= -504.7718480092 energy(sigma->0) = -504.77184834 d Force = 0.2578723E-03[ 0.211E-03, 0.305E-03] d Energy = 0.2766170E-03-0.187E-04 d Force = 0.1017590E+01[ 0.102E+01, 0.102E+01] d Ewald = 0.1017590E+01-0.195E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3666189E-03 (-0.2041404E-01) number of electron 320.0000002 magnetization augmentation part 24.2931784 magnetization free energy = -0.499463384622E+03 energy without entropy= -0.499463383919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3591028E-03 (-0.4057849E-03) number of electron 320.0000002 magnetization augmentation part 24.2932266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0301 1.0301 free energy = -0.499463743725E+03 energy without entropy= -0.499463743074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2262678E-04 (-0.8458267E-05) number of electron 320.0000002 magnetization augmentation part 24.2932585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 1.0037 1.9759 free energy = -0.499463721098E+03 energy without entropy= -0.499463720436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9840223E-06 (-0.7719105E-05) number of electron 320.0000002 magnetization augmentation part 24.2932585 magnetization free energy = -0.499463720114E+03 energy without entropy= -0.499463719436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6002 2 -41.6002 3 -44.6171 4 -44.6171 5-100.0635 6 -95.9824 7-100.0635 8 -95.9824 9 -79.8260 10 -75.6431 11 -79.8260 12 -75.6431 13 -80.1655 14 -75.2539 15 -80.1655 16 -75.2539 17 -79.3912 18 -76.1250 19 -79.3912 20 -76.1250 21 -79.7568 22 -75.8859 23 -79.7568 24 -75.8859 25 -78.5156 26 -77.0428 27 -78.5156 28 -77.0428 29 -78.3694 30 -76.6029 31 -78.3694 32 -76.6029 33 -77.5041 34 -77.2359 35 -77.5041 36 -77.2359 37 -80.7360 38 -80.7862 39 -80.7360 40 -80.7862 41 -80.6964 42 -80.5732 43 -80.6964 44 -80.5732 45 -81.6870 46 -79.8955 47 -81.6870 48 -79.8955 49 -42.4612 50 -39.3341 51 -42.4612 52 -39.3341 53 -42.2864 54 -40.4624 55 -42.2864 56 -40.4624 57 -42.2636 58 -39.8198 59 -42.2636 60 -39.8198 61 -41.8167 62 -39.7149 63 -41.8167 64 -39.7149 65 -41.3268 66 -39.6536 67 -41.3268 68 -39.6536 69 -39.9550 70 -40.9481 71 -39.9550 72 -40.9481 73 -43.7542 74 -44.2151 75 -43.7542 76 -44.2151 77 -44.0954 78 -44.2006 79 -44.0954 80 -44.2006 81 -44.0034 82 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-0.013033 -0.027299 0.06626 -0.45155 23.86131 -0.033020 0.022677 -0.031776 0.48342 7.97709 18.92368 0.002978 -0.011213 -0.009397 3.67149 4.49874 23.86131 -0.033020 0.022677 -0.031776 4.08865 3.02680 18.92368 0.002978 -0.011213 -0.009397 ----------------------------------------------------------------------------------- total drift: 0.007285 0.068091 -0.014035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7720354350 eV energy without entropy= -504.7720347568 energy(sigma->0) = -504.77203510 d Force = 0.1478658E-03[-0.126E-03, 0.421E-03] d Energy = 0.1867594E-03-0.389E-04 d Force = 0.2039419E+01[ 0.204E+01, 0.204E+01] d Ewald = 0.2039420E+01-0.938E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6761431E-03 (-0.1034411E-01) number of electron 320.0000003 magnetization augmentation part 24.2926456 magnetization free energy = -0.499464397242E+03 energy without entropy= -0.499464396528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1900314E-03 (-0.2033556E-03) number of electron 320.0000003 magnetization augmentation part 24.2926561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0306 1.0306 free energy = -0.499464587273E+03 energy without entropy= -0.499464586592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8737588E-05 (-0.3919688E-05) number of electron 320.0000003 magnetization augmentation part 24.2926561 magnetization free energy = -0.499464578535E+03 energy without entropy= -0.499464577849E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6008 2 -41.6008 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0.012939 -0.002284 0.001027 3.38516 4.83203 15.12152 0.012939 -0.002284 0.001027 6.93494 9.13300 21.23122 -0.005617 0.000676 -0.002026 3.32970 4.18271 21.23122 -0.005617 0.000676 -0.002026 3.24552 8.18889 19.00642 0.056124 0.011595 -0.019205 3.82740 1.51134 12.62497 -0.010048 0.024728 0.006912 6.85075 3.23860 19.00642 0.056124 0.011595 -0.019205 0.22216 6.46164 12.62497 -0.010048 0.024728 0.006912 0.87989 2.44197 18.78668 -0.007926 -0.021652 0.009402 6.33864 7.40534 12.30886 0.019157 -0.002961 -0.004918 4.48513 7.39226 18.78668 -0.007926 -0.021652 0.009402 2.73340 2.45504 12.30886 0.019157 -0.002961 -0.004918 3.33588 8.74633 20.47300 -0.035029 -0.006045 0.031812 3.90322 0.35504 11.76731 0.012098 0.005056 -0.006725 6.94112 3.79603 20.47300 -0.035029 -0.006045 0.031812 0.29798 5.30533 11.76731 0.012098 0.005056 -0.006725 3.11973 9.32827 18.12621 -0.027255 -0.006983 0.014133 3.58060 0.99151 14.09467 0.013171 0.000621 0.013752 6.72496 4.37797 18.12621 -0.027255 -0.006983 0.014133 -0.02464 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0.026067 -0.006291 4.86518 5.51673 20.65498 -0.000186 0.015001 0.004538 4.85814 2.94151 22.02078 -0.020413 0.026067 -0.006291 1.76066 5.51247 20.78608 -0.010928 -0.018944 0.010101 1.83433 2.90749 21.98212 -0.017381 0.007170 0.012558 5.36590 0.56217 20.78608 -0.010928 -0.018944 0.010101 5.43957 7.85778 21.98212 -0.017381 0.007170 0.012558 3.43212 5.12456 23.15547 0.018741 -0.031262 0.021903 3.29698 3.35645 19.41275 0.024780 0.023783 0.022137 7.03736 0.17427 23.15547 0.018741 -0.031262 0.021903 6.90221 8.30675 19.41275 0.024780 0.023783 0.022137 0.94741 1.34261 17.15932 -0.006747 0.012621 0.013127 5.75846 8.25866 13.37536 0.000557 0.003671 0.006649 4.55264 6.29291 17.15932 -0.006747 0.012621 0.013127 2.15322 3.30836 13.37536 0.000557 0.003671 0.006649 1.84239 0.07620 16.97490 -0.008377 0.025567 -0.011750 4.73674 9.44141 13.92104 -0.011949 0.011824 -0.007784 5.44762 5.02650 16.97490 -0.008377 0.025567 -0.011750 1.13150 4.49112 13.92104 -0.011949 0.011824 -0.007784 1.13407 4.62117 16.33738 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21.69125 -0.008141 -0.026676 -0.011911 2.08195 0.04002 20.45430 0.012514 0.012400 -0.005642 2.09365 8.20741 21.58836 0.020978 0.004710 -0.017662 5.68718 4.99031 20.45430 0.012514 0.012400 -0.005642 5.69888 3.25712 21.58836 0.020978 0.004710 -0.017662 0.95149 4.97036 20.55463 0.012314 -0.004061 0.010100 0.98865 3.20087 21.54857 0.005040 -0.000718 -0.003547 4.55673 0.02006 20.55463 0.012314 -0.004061 0.010100 4.59388 8.15117 21.54857 0.005040 -0.000718 -0.003547 1.93099 6.11377 19.97710 -0.000339 -0.001822 -0.005363 1.84299 1.95286 21.71916 -0.007727 0.007409 -0.026592 5.53622 1.16348 19.97710 -0.000339 -0.001822 -0.005363 5.44823 6.90316 21.71916 -0.007727 0.007409 -0.026592 2.67071 5.63773 23.47403 -0.004576 0.009590 0.004733 2.47679 3.14162 18.91020 -0.037581 -0.010126 -0.020408 6.27595 0.68744 23.47403 -0.004576 0.009590 0.004733 6.08203 8.09191 18.91020 -0.037581 -0.010126 -0.020408 0.06404 -0.45293 23.86099 -0.030658 0.017298 -0.022844 0.48342 7.97784 18.92296 0.003484 -0.010668 -0.005865 3.66928 4.49736 23.86099 -0.030658 0.017298 -0.022844 4.08865 3.02755 18.92296 0.003484 -0.010668 -0.005865 ----------------------------------------------------------------------------------- total drift: 0.019277 0.070582 -0.019647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7725455966 eV energy without entropy= -504.7725449099 energy(sigma->0) = -504.77254525 d Force = 0.4826111E-03[ 0.432E-03, 0.533E-03] d Energy = 0.5101616E-03-0.276E-04 d Force = 0.2795769E+01[ 0.280E+01, 0.279E+01] d Ewald = 0.2795769E+01 0.335E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000510 1 .order -0.000483 -0.000533 -0.000432 (g-gl).g = 0.522E-02 g.g = 0.448E-02 gl.gl = 0.346E-02 g(Force) = 0.448E-02 g(Stress)= 0.000E+00 ortho =-0.437E-03 gamma = 1.50928 trial = 0.13936 opt step = 0.55746 (harmonic = 0.74075) maximal distance =0.00597669 next E = -504.773451 (d E = -0.00142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2462501E-03 (-0.9219857E-01) number of electron 320.0000007 magnetization augmentation part 24.2908760 magnetization free energy = -0.499464833523E+03 energy without entropy= -0.499464832705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1624366E-02 (-0.1746880E-02) number of electron 320.0000007 magnetization augmentation part 24.2909690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 1.0454 free energy = -0.499466457889E+03 energy without entropy= -0.499466457190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8228917E-04 (-0.3116542E-04) number of electron 320.0000007 magnetization augmentation part 24.2911643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5701 0.9779 2.1623 free energy = -0.499466375600E+03 energy without entropy= -0.499466374912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1159497E-05 (-0.3295612E-04) number of electron 320.0000007 magnetization augmentation part 24.2912066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 2.2616 0.9443 0.9443 free energy = -0.499466376759E+03 energy without entropy= -0.499466376113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 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-.586E+01 0.396E+02 -.236E+02 0.194E+01 -.636E+01 0.258E+01 0.389E+01 0.646E-04 0.158E-03 -.153E-02 ----------------------------------------------------------------------------------------------- -.770E+01 0.447E+02 0.143E+03 -.547E-12 -.345E-12 0.888E-14 0.769E+01 -.446E+02 -.142E+03 0.122E-01 -.200E-01 -.749E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21874 -0.11783 15.12118 0.020528 -0.001747 -0.002550 3.38650 4.83247 15.12118 0.020528 -0.001747 -0.002550 6.93417 9.13392 21.23091 -0.007650 -0.004528 -0.000324 3.32894 4.18362 21.23091 -0.007650 -0.004528 -0.000324 3.24574 8.18924 19.00692 0.043893 -0.044945 0.015492 3.82820 1.51126 12.62496 -0.023453 0.058620 -0.034631 6.85097 3.23895 19.00692 0.043893 -0.044945 0.015492 0.22297 6.46155 12.62496 -0.023453 0.058620 -0.034631 0.87933 2.44086 18.78778 -0.003082 -0.020212 0.006294 6.33849 7.40507 12.30927 0.040641 -0.013532 0.001848 4.48457 7.39115 18.78778 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0.012410 -0.010021 0.94737 1.34273 17.16146 0.001479 -0.008111 0.001134 5.75916 8.25978 13.37520 0.009316 -0.012216 -0.011393 4.55260 6.29303 17.16146 0.001479 -0.008111 0.001134 2.15393 3.30949 13.37520 0.009316 -0.012216 -0.011393 1.84372 0.07680 16.97412 -0.000181 0.022909 -0.003061 4.73849 9.44288 13.91989 -0.010886 0.008925 -0.006890 5.44896 5.02709 16.97412 -0.000181 0.022909 -0.003061 1.13326 4.49258 13.91989 -0.010886 0.008925 -0.006890 1.13682 4.61700 16.33116 0.012065 -0.000039 -0.005343 5.73713 5.13390 13.88877 0.013794 0.001360 -0.001661 4.74205 9.56730 16.33116 0.012065 -0.000039 -0.005343 2.13189 0.18360 13.88877 0.013794 0.001360 -0.001661 1.48923 6.09972 16.53635 0.016284 -0.041066 0.002702 4.98671 3.84782 13.20863 0.008457 0.015921 0.016397 5.09446 1.14943 16.53635 0.016284 -0.041066 0.002702 1.38148 8.79812 13.20863 0.008457 0.015921 0.016397 1.43014 7.89231 15.46877 -0.009555 -0.005617 0.014532 6.11767 2.00736 13.79712 0.004926 -0.009703 0.006615 5.03537 2.94202 15.46877 -0.009555 -0.005617 0.014532 2.51244 6.95766 13.79712 0.004926 -0.009703 0.006615 0.17721 7.03855 15.16303 0.010873 0.022998 0.015061 0.33999 2.38836 14.43530 -0.000883 -0.004031 0.005736 3.78244 2.08825 15.16303 0.010873 0.022998 0.015061 3.94522 7.33865 14.43530 -0.000883 -0.004031 0.005736 1.10177 1.16307 19.86043 0.007185 0.006415 0.000822 1.22319 6.95430 21.69061 -0.008634 -0.000195 -0.004934 4.70700 6.11337 19.86043 0.007185 0.006415 0.000822 4.82842 2.00400 21.69061 -0.008634 -0.000195 -0.004934 2.08099 0.03982 20.45530 0.019313 0.009489 -0.009734 2.09354 8.20839 21.58895 0.025717 0.006941 -0.023350 5.68622 4.99011 20.45530 0.019313 0.009489 -0.009734 5.69878 3.25809 21.58895 0.025717 0.006941 -0.023350 0.94950 4.96987 20.55357 0.040565 0.007394 0.021836 0.98785 3.20349 21.55184 0.038424 -0.020998 0.009290 4.55473 0.01957 20.55357 0.040565 0.007394 0.021836 4.59309 8.15378 21.55184 0.038424 -0.020998 0.009290 1.92977 6.11353 19.97630 0.001768 -0.010667 0.009594 1.84214 1.95304 21.71663 -0.011756 0.021678 -0.021338 5.53501 1.16324 19.97630 0.001768 -0.010667 0.009594 5.44737 6.90334 21.71663 -0.011756 0.021678 -0.021338 2.67208 5.64221 23.47550 0.027381 -0.015181 -0.007627 2.47758 3.14282 18.90808 -0.019675 -0.000342 -0.000034 6.27731 0.69192 23.47550 0.027381 -0.015181 -0.007627 6.08282 8.09312 18.90808 -0.019675 -0.000342 -0.000034 0.05741 -0.45706 23.86004 -0.025951 0.000182 0.001688 0.48341 7.98009 18.92083 0.005968 -0.008430 0.004137 3.66264 4.49323 23.86004 -0.025951 0.000182 0.001688 4.08865 3.02980 18.92083 0.005968 -0.008430 0.004137 ----------------------------------------------------------------------------------- total drift: 0.005294 0.080813 -0.016836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7732839511 eV energy without entropy= -504.7732833432 energy(sigma->0) = -504.77328365 d Force = 0.7300773E-03[ 0.163E-03, 0.130E-02] d Energy = 0.7383545E-03-0.828E-05 d Force = 0.8409953E+01[ 0.843E+01, 0.839E+01] d Ewald = 0.8409964E+01-0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8285080E-03 (-0.1348477E-01) number of electron 320.0000007 magnetization augmentation part 24.2917473 magnetization free energy = -0.499467205267E+03 energy without entropy= -0.499467204693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2692607E-03 (-0.2874780E-03) number of electron 320.0000007 magnetization augmentation part 24.2917567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 1.1581 free energy = -0.499467474528E+03 energy without entropy= -0.499467473986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1386485E-04 (-0.6759967E-05) number of electron 320.0000007 magnetization augmentation part 24.2916693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 1.0210 1.9122 free energy = -0.499467460663E+03 energy without entropy= -0.499467460134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2385805E-05 (-0.2860175E-05) number of electron 320.0000007 magnetization augmentation part 24.2916693 magnetization free energy = -0.499467463049E+03 energy without entropy= -0.499467462541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6100 2 -41.6100 3 -44.6105 4 -44.6105 5-100.0675 6 -95.9854 7-100.0675 8 -95.9854 9 -79.8353 10 -75.6452 11 -79.8353 12 -75.6452 13 -80.1662 14 -75.2523 15 -80.1662 16 -75.2523 17 -79.3987 18 -76.1353 19 -79.3987 20 -76.1353 21 -79.7532 22 -75.8896 23 -79.7532 24 -75.8896 25 -78.5258 26 -77.0546 27 -78.5258 28 -77.0546 29 -78.3870 30 -76.6074 31 -78.3870 32 -76.6074 33 -77.5195 34 -77.2458 35 -77.5195 36 -77.2458 37 -80.7366 38 -80.7839 39 -80.7366 40 -80.7839 41 -80.6887 42 -80.5647 43 -80.6887 44 -80.5647 45 -81.6804 46 -79.8939 47 -81.6804 48 -79.8939 49 -42.4598 50 -39.3501 51 -42.4598 52 -39.3501 53 -42.3071 54 -40.4691 55 -42.3071 56 -40.4691 57 -42.2663 58 -39.8220 59 -42.2663 60 -39.8220 61 -41.8444 62 -39.7211 63 -41.8444 64 -39.7211 65 -41.3393 66 -39.6577 67 -41.3393 68 -39.6577 69 -39.9814 70 -40.9543 71 -39.9814 72 -40.9543 73 -43.7479 74 -44.2025 75 -43.7479 76 -44.2025 77 -44.0995 78 -44.1965 79 -44.0995 80 -44.1965 81 -43.9900 82 -44.0726 83 -43.9900 84 -44.0726 85 -43.4257 86 -44.0615 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6265.86998 41.06188 -37.45054 -29.84052 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71858 -6.47778 -5.86426 0.07559 -0.12630 -0.00555 ------------------------------------------------------------------------------------- Total 2.93624 0.58501 -3.34597 0.67120 -0.05365 -0.96918 in kB 2.53457 0.50499 -2.88825 0.57938 -0.04631 -0.83660 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-.258E+01 -.434E-03 0.900E-04 -.793E-04 0.381E+02 0.114E+02 -.413E+01 -.447E+02 -.131E+02 0.918E-01 0.662E+01 0.166E+01 0.402E+01 -.508E-03 -.228E-03 -.809E-03 -.219E+02 0.510E+02 -.245E+03 0.241E+02 -.566E+02 0.251E+03 -.222E+01 0.557E+01 -.598E+01 0.220E-03 -.124E-03 0.185E-03 -.332E+02 0.210E+02 -.581E+01 0.396E+02 -.236E+02 0.189E+01 -.635E+01 0.258E+01 0.389E+01 -.186E-03 -.436E-04 -.759E-03 -.219E+02 0.510E+02 -.245E+03 0.241E+02 -.566E+02 0.251E+03 -.222E+01 0.557E+01 -.598E+01 0.220E-03 -.124E-03 0.185E-03 -.332E+02 0.210E+02 -.581E+01 0.396E+02 -.236E+02 0.189E+01 -.635E+01 0.258E+01 0.389E+01 -.186E-03 -.436E-04 -.759E-03 ----------------------------------------------------------------------------------------------- -.777E+01 0.446E+02 0.143E+03 -.604E-12 -.112E-11 -.176E-11 0.776E+01 -.445E+02 -.143E+03 0.710E-02 0.153E-02 -.640E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21804 -0.11769 15.12104 0.019713 -0.001742 -0.001877 3.38719 4.83260 15.12104 0.019713 -0.001742 -0.001877 6.93382 9.13419 21.23079 -0.006482 -0.005842 0.001237 3.32858 4.18390 21.23079 -0.006482 -0.005842 0.001237 3.24629 8.18889 19.00727 0.002319 -0.004356 0.006818 3.82824 1.51186 12.62458 0.006078 0.007207 -0.027114 6.85152 3.23859 19.00727 0.002319 -0.004356 0.006818 0.22300 6.46215 12.62458 0.006078 0.007207 -0.027114 0.87910 2.44025 18.78824 0.014237 -0.023784 0.001779 6.33887 7.40483 12.30943 0.012557 0.011453 -0.007668 4.48434 7.39054 18.78824 0.014237 -0.023784 0.001779 2.73364 2.45453 12.30943 0.012557 0.011453 -0.007668 3.33617 8.74583 20.47439 -0.035549 -0.005236 0.021307 3.90455 0.35687 11.76467 0.006185 0.007138 0.016120 6.94141 3.79554 20.47439 -0.035549 -0.005236 0.021307 0.29931 5.30716 11.76467 0.006185 0.007138 0.016120 3.12093 9.32851 18.12778 -0.022463 0.002751 0.000122 3.58274 0.99161 14.09367 0.007961 -0.015394 0.024473 6.72616 4.37821 18.12778 -0.022463 0.002751 0.000122 -0.02249 5.94190 14.09367 0.007961 -0.015394 0.024473 2.07559 7.28007 18.96241 0.012008 0.009326 0.005363 5.13361 2.27379 12.69980 -0.017684 0.001423 -0.007096 5.68082 2.32977 18.96241 0.012008 0.009326 0.005363 1.52837 7.22409 12.69980 -0.017684 0.001423 -0.007096 1.14169 0.60871 16.55242 -0.004370 0.011672 -0.008213 5.42639 8.78926 14.21189 -0.003825 0.004219 0.010546 4.74693 5.55900 16.55242 -0.004370 0.011672 -0.008213 1.82116 3.83897 14.21189 -0.003825 0.004219 0.010546 1.86535 5.18892 16.63582 -0.007067 -0.006695 -0.015187 4.88113 4.61907 13.83947 -0.018669 0.006725 0.010344 5.47059 0.23863 16.63582 -0.007067 -0.006695 -0.015187 1.27589 9.56936 13.83947 -0.018669 0.006725 0.010344 0.53589 7.73320 15.85594 0.010191 -0.016329 -0.002674 6.71883 1.90459 14.64194 -0.004106 0.007337 0.003303 4.14113 2.78290 15.85594 0.010191 -0.016329 -0.002674 3.11359 6.85489 14.64194 -0.004106 0.007337 0.003303 1.25876 0.56648 20.65513 0.004590 0.025660 -0.002005 1.25151 7.89347 22.01911 -0.009982 -0.012442 -0.015349 4.86399 5.51677 20.65513 0.004590 0.025660 -0.002005 4.85675 2.94317 22.01911 -0.009982 -0.012442 -0.015349 1.75967 5.51059 20.78492 -0.021986 0.008227 -0.011581 1.83419 2.90703 21.98371 -0.018565 0.004179 -0.004106 5.36490 0.56029 20.78492 -0.021986 0.008227 -0.011581 5.43943 7.85733 21.98371 -0.018565 0.004179 -0.004106 3.42969 5.12308 23.15683 -0.004232 0.010757 -0.001527 3.29765 3.35895 19.41160 -0.015471 0.006000 -0.021910 7.03492 0.17278 23.15683 -0.004232 0.010757 -0.001527 6.90289 8.30925 19.41160 -0.015471 0.006000 -0.021910 0.94737 1.34269 17.16223 0.004817 -0.018511 -0.006835 5.75951 8.26005 13.37502 0.007186 -0.009500 -0.005677 4.55261 6.29298 17.16223 0.004817 -0.018511 -0.006835 2.15427 3.30975 13.37502 0.007186 -0.009500 -0.005677 1.84419 0.07725 16.97381 0.014884 0.011783 0.006799 4.73900 9.44349 13.91940 -0.006759 0.005564 -0.003755 5.44943 5.02755 16.97381 0.014884 0.011783 0.006799 1.13376 4.49319 13.91940 -0.006759 0.005564 -0.003755 1.13792 4.61552 16.32891 0.014769 0.004116 -0.003392 5.73794 5.13373 13.88883 0.000522 -0.006190 -0.002041 4.74316 9.56582 16.32891 0.014769 0.004116 -0.003392 2.13270 0.18343 13.88883 0.000522 -0.006190 -0.002041 1.48915 6.09782 16.53746 0.006493 -0.016923 -0.000457 4.98725 3.84761 13.20898 0.008752 0.007178 0.008596 5.09439 1.14752 16.53746 0.006493 -0.016923 -0.000457 1.38202 8.79791 13.20898 0.008752 0.007178 0.008596 1.42991 7.89134 15.47008 -0.000565 -0.004122 0.010164 6.11753 2.00777 13.79722 0.002989 -0.010622 0.004369 5.03515 2.94105 15.47008 -0.000565 -0.004122 0.010164 2.51230 6.95806 13.79722 0.002989 -0.010622 0.004369 0.17696 7.03874 15.16381 0.006643 0.013817 0.005043 0.33983 2.38864 14.43550 -0.005874 -0.006185 0.006581 3.78220 2.08844 15.16381 0.006643 0.013817 0.005043 3.94506 7.33893 14.43550 -0.005874 -0.006185 0.006581 1.10161 1.16317 19.86035 0.007420 0.004687 0.001346 1.22308 6.95443 21.69033 -0.009675 0.005286 -0.003561 4.70685 6.11347 19.86035 0.007420 0.004687 0.001346 4.82831 2.00414 21.69033 -0.009675 0.005286 -0.003561 2.08085 0.03985 20.45556 0.011317 0.013995 -0.008555 2.09379 8.20881 21.58891 0.008968 0.000876 -0.017154 5.68609 4.99014 20.45556 0.011317 0.013995 -0.008555 5.69902 3.25851 21.58891 0.008968 0.000876 -0.017154 0.94922 4.96977 20.55342 0.023855 -0.003276 0.016952 0.98799 3.20419 21.55310 0.018257 -0.015843 -0.000189 4.55446 0.01948 20.55342 0.023855 -0.003276 0.016952 4.59322 8.15448 21.55310 0.018257 -0.015843 -0.000189 1.92936 6.11333 19.97612 0.000649 -0.011558 0.010005 1.84171 1.95334 21.71551 -0.012749 0.022360 -0.019704 5.53459 1.16304 19.97612 0.000649 -0.011558 0.010005 5.44694 6.90363 21.71551 -0.012749 0.022360 -0.019704 2.67285 5.64364 23.47595 0.017837 -0.009440 -0.003465 2.47765 3.14325 18.90733 -0.006120 0.004071 0.009581 6.27809 0.69334 23.47595 0.017837 -0.009440 -0.003465 6.08289 8.09354 18.90733 -0.006120 0.004071 0.009581 0.05478 -0.45852 23.85972 -0.023278 -0.007218 0.011632 0.48348 7.98080 18.92011 0.004275 -0.006600 0.008612 3.66001 4.49177 23.85972 -0.023278 -0.007218 0.011632 4.08871 3.03050 18.92011 0.004275 -0.006600 0.008612 ----------------------------------------------------------------------------------- total drift: -0.003380 0.080711 -0.013612 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7741167012 eV energy without entropy= -504.7741161927 energy(sigma->0) = -504.77411645 d Force = 0.8052107E-03[ 0.539E-03, 0.107E-02] d Energy = 0.8327500E-03-0.275E-04 d Force = 0.2767580E+01[ 0.277E+01, 0.277E+01] d Ewald = 0.2767580E+01-0.274E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000833 1 .order -0.000805 -0.001071 -0.000539 (g-gl).g = 0.298E-02 g.g = 0.455E-02 gl.gl = 0.448E-02 g(Force) = 0.455E-02 g(Stress)= 0.000E+00 ortho = 0.389E-03 gamma = 0.66398 trial = 0.22298 opt step = 0.44905 (harmonic = 0.44905) maximal distance =0.00286780 next E = -504.774363 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3295584E-03 (-0.1387105E-01) number of electron 320.0000008 magnetization augmentation part 24.2922653 magnetization free energy = -0.499467790222E+03 energy without entropy= -0.499467789736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2718796E-03 (-0.2927718E-03) number of electron 320.0000008 magnetization augmentation part 24.2922783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 free energy = -0.499468062101E+03 energy without entropy= -0.499468061637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1619181E-04 (-0.7129088E-05) number of electron 320.0000008 magnetization augmentation part 24.2921956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 1.0173 1.9091 free energy = -0.499468045909E+03 energy without entropy= -0.499468045452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1438006E-05 (-0.2966675E-05) number of electron 320.0000008 magnetization augmentation part 24.2921956 magnetization free energy = -0.499468047347E+03 energy without entropy= -0.499468046901E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6117 2 -41.6117 3 -44.6102 4 -44.6102 5-100.0684 6 -95.9857 7-100.0684 8 -95.9857 9 -79.8437 10 -75.6532 11 -79.8437 12 -75.6532 13 -80.1653 14 -75.2492 15 -80.1653 16 -75.2492 17 -79.3951 18 -76.1324 19 -79.3951 20 -76.1324 21 -79.7518 22 -75.8900 23 -79.7518 24 -75.8900 25 -78.5283 26 -77.0561 27 -78.5283 28 -77.0561 29 -78.3902 30 -76.6083 31 -78.3902 32 -76.6083 33 -77.5217 34 -77.2482 35 -77.5217 36 -77.2482 37 -80.7365 38 -80.7820 39 -80.7365 40 -80.7820 41 -80.6890 42 -80.5646 43 -80.6890 44 -80.5646 45 -81.6794 46 -79.8939 47 -81.6794 48 -79.8939 49 -42.4599 50 -39.3529 51 -42.4599 52 -39.3529 53 -42.3141 54 -40.4665 55 -42.3141 56 -40.4665 57 -42.2670 58 -39.8165 59 -42.2670 60 -39.8165 61 -41.8568 62 -39.7254 63 -41.8568 64 -39.7254 65 -41.3442 66 -39.6602 67 -41.3442 68 -39.6602 69 -39.9886 70 -40.9554 71 -39.9886 72 -40.9554 73 -43.7491 74 -44.2003 75 -43.7491 76 -44.2003 77 -44.0962 78 -44.1886 79 -44.0962 80 -44.1886 81 -43.9960 82 -44.0797 83 -43.9960 84 -44.0797 85 -43.4251 86 -44.0598 87 -43.4251 88 -44.0598 89 -45.5512 90 -43.2781 91 -45.5512 92 -43.2781 93 -45.5048 94 -43.2366 95 -45.5048 96 -43.2366 E-fermi : -1.7091 XC(G=0): -4.2409 alpha+bet : -3.1374 Fermi energy: -1.7091055586 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5150 2.00000 2 -28.4972 2.00000 3 -26.3834 2.00000 4 -26.3745 2.00000 5 -25.7225 2.00000 6 -25.6327 2.00000 7 -25.5073 2.00000 8 -25.4351 2.00000 9 -25.4165 2.00000 10 -25.1896 2.00000 11 -25.0632 2.00000 12 -25.0211 2.00000 13 -24.6123 2.00000 14 -24.6047 2.00000 15 -24.3958 2.00000 16 -24.3837 2.00000 17 -24.3736 2.00000 18 -24.3614 2.00000 19 -24.3084 2.00000 20 -24.2988 2.00000 21 -24.1320 2.00000 22 -24.0283 2.00000 23 -23.2907 2.00000 24 -23.2669 2.00000 25 -23.1177 2.00000 26 -23.1154 2.00000 27 -22.1427 2.00000 28 -22.1424 2.00000 29 -21.7846 2.00000 30 -21.7775 2.00000 31 -21.5865 2.00000 32 -21.5045 2.00000 33 -21.2643 2.00000 34 -21.1554 2.00000 35 -20.3298 2.00000 36 -20.2672 2.00000 37 -20.2419 2.00000 38 -20.2119 2.00000 39 -20.0638 2.00000 40 -19.9906 2.00000 41 -14.8325 2.00000 42 -14.4356 2.00000 43 -14.2627 2.00000 44 -14.2397 2.00000 45 -13.8474 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289266 Edisp (eV): -5.30639 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78549.25173 78894.52911-85439.04294 -400.01504 386.78407 329.32093 Hartree 83315.55595 83636.56286-77684.93787 -199.85461 190.52390 189.40020 E(xc) -1470.53972 -1470.16212 -1473.75683 -1.00256 1.01802 0.90344 Local ************************158758.24788 560.34956 -538.89009 -489.98373 n-local -842.95307 -835.81208 -856.78658 -2.82249 0.83833 1.01599 augment 206.78550 209.19874 220.00386 2.51262 -2.50431 -1.76049 Kinetic 6062.68090 6084.58286 6265.96993 41.33091 -37.70080 -29.79025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71892 -6.47688 -5.86352 0.07581 -0.12489 -0.00634 ------------------------------------------------------------------------------------- Total 3.04826 0.60208 -3.42741 0.57419 -0.05576 -0.90025 in kB 2.63126 0.51971 -2.95855 0.49564 -0.04813 -0.77710 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.344E+01 0.118E+01 0.145E+03 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-.524E-03 -.217E+02 0.512E+02 -.245E+03 0.239E+02 -.567E+02 0.251E+03 -.220E+01 0.558E+01 -.598E+01 0.213E-03 -.110E-03 0.157E-03 -.332E+02 0.210E+02 -.576E+01 0.396E+02 -.236E+02 0.185E+01 -.635E+01 0.258E+01 0.389E+01 -.206E-03 -.424E-04 -.473E-03 -.217E+02 0.512E+02 -.245E+03 0.239E+02 -.567E+02 0.251E+03 -.220E+01 0.558E+01 -.598E+01 0.213E-03 -.110E-03 0.157E-03 -.332E+02 0.210E+02 -.576E+01 0.396E+02 -.236E+02 0.185E+01 -.635E+01 0.258E+01 0.389E+01 -.206E-03 -.424E-04 -.473E-03 ----------------------------------------------------------------------------------------------- -.784E+01 0.446E+02 0.143E+03 0.639E-12 0.107E-12 0.142E-11 0.785E+01 -.445E+02 -.143E+03 0.760E-02 0.164E-02 -.519E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21734 -0.11755 15.12089 0.018231 -0.001630 -0.000121 3.38790 4.83274 15.12089 0.018231 -0.001630 -0.000121 6.93346 9.13447 21.23068 -0.005796 -0.007774 0.002455 3.32823 4.18418 21.23068 -0.005796 -0.007774 0.002455 3.24685 8.18852 19.00762 -0.040823 0.037418 -0.003218 3.82827 1.51247 12.62419 0.035915 -0.045353 -0.018814 6.85208 3.23823 19.00762 -0.040823 0.037418 -0.003218 0.22304 6.46276 12.62419 0.035915 -0.045353 -0.018814 0.87887 2.43963 18.78870 0.031244 -0.026459 -0.003899 6.33926 7.40458 12.30960 -0.016522 0.037112 -0.014815 4.48410 7.38992 18.78870 0.031244 -0.026459 -0.003899 2.73403 2.45429 12.30960 -0.016522 0.037112 -0.014815 3.33593 8.74570 20.47502 -0.031193 -0.008415 0.011316 3.90498 0.35731 11.76398 0.003094 0.020086 0.027552 6.94116 3.79540 20.47502 -0.031193 -0.008415 0.011316 0.29975 5.30761 11.76398 0.003094 0.020086 0.027552 3.12098 9.32884 18.12804 -0.011929 -0.024209 0.020811 3.58343 0.99150 14.09371 0.004573 -0.013053 0.011648 6.72622 4.37855 18.12804 -0.011929 -0.024209 0.020811 -0.02180 5.94180 14.09371 0.004573 -0.013053 0.011648 2.07542 7.28041 18.96252 0.018207 0.006222 0.006245 5.13377 2.27382 12.69952 -0.013822 0.008456 -0.007301 5.68066 2.33012 18.96252 0.018207 0.006222 0.006245 1.52854 7.22411 12.69952 -0.013822 0.008456 -0.007301 1.14206 0.60875 16.55279 -0.022788 0.034372 -0.010933 5.42682 8.78962 14.21180 -0.008684 0.006998 0.003081 4.74729 5.55905 16.55279 -0.022788 0.034372 -0.010933 1.82158 3.83932 14.21180 -0.008684 0.006998 0.003081 1.86558 5.18774 16.63544 0.001734 -0.038659 -0.012932 4.88144 4.61869 13.83950 -0.000652 0.025744 0.018399 5.47082 0.23745 16.63544 0.001734 -0.038659 -0.012932 1.27621 9.56899 13.83950 -0.000652 0.025744 0.018399 0.53534 7.73301 15.85621 0.007184 -0.004478 0.014082 6.71848 1.90489 14.64205 0.004669 0.008894 0.002872 4.14058 2.78271 15.85621 0.007184 -0.004478 0.014082 3.11324 6.85518 14.64205 0.004669 0.008894 0.002872 1.25840 0.56674 20.65518 0.013423 0.020900 -0.001947 1.25091 7.89382 22.01859 0.008386 -0.017946 -0.021860 4.86364 5.51703 20.65518 0.013423 0.020900 -0.001947 4.85615 2.94353 22.01859 0.008386 -0.017946 -0.021860 1.75907 5.51001 20.78447 -0.002639 0.025208 -0.007929 1.83379 2.90699 21.98405 0.005480 -0.002613 0.003571 5.36430 0.55972 20.78447 -0.002639 0.025208 -0.007929 5.43903 7.85729 21.98405 0.005480 -0.002613 0.003571 3.42893 5.12276 23.15730 0.007790 0.012210 -0.017316 3.29780 3.35972 19.41122 -0.030157 -0.001204 -0.036483 7.03417 0.17246 23.15730 0.007790 0.012210 -0.017316 6.90304 8.31001 19.41122 -0.030157 -0.001204 -0.036483 0.94737 1.34264 17.16301 0.007923 -0.029292 -0.015130 5.75986 8.26032 13.37483 0.004721 -0.006473 0.000438 4.55261 6.29294 17.16301 0.007923 -0.029292 -0.015130 2.15463 3.31002 13.37483 0.004721 -0.006473 0.000438 1.84467 0.07771 16.97350 0.029746 0.000671 0.016682 4.73951 9.44411 13.91891 -0.002927 0.002222 -0.000563 5.44991 5.02801 16.97350 0.029746 0.000671 0.016682 1.13427 4.49382 13.91891 -0.002927 0.002222 -0.000563 1.13904 4.61403 16.32661 0.017375 0.008377 -0.001261 5.73876 5.13355 13.88889 -0.013005 -0.013993 -0.002251 4.74428 9.56432 16.32661 0.017375 0.008377 -0.001261 2.13352 0.18325 13.88889 -0.013005 -0.013993 -0.002251 1.48908 6.09589 16.53859 -0.003914 0.007123 -0.003877 4.98780 3.84741 13.20935 0.008683 -0.001344 0.001035 5.09431 1.14559 16.53859 -0.003914 0.007123 -0.003877 1.38256 8.79770 13.20935 0.008683 -0.001344 0.001035 1.42968 7.89037 15.47142 0.008289 -0.002743 0.005698 6.11739 2.00818 13.79732 0.000886 -0.011622 0.002487 5.03492 2.94007 15.47142 0.008289 -0.002743 0.005698 2.51216 6.95848 13.79732 0.000886 -0.011622 0.002487 0.17672 7.03893 15.16460 0.002121 0.004350 -0.004914 0.33967 2.38892 14.43569 -0.011430 -0.008313 0.007488 3.78195 2.08863 15.16460 0.002121 0.004350 -0.004914 3.94490 7.33921 14.43569 -0.011430 -0.008313 0.007488 1.10145 1.16327 19.86027 0.007272 0.003079 0.001643 1.22297 6.95457 21.69005 -0.011212 0.011055 -0.002309 4.70669 6.11357 19.86027 0.007272 0.003079 0.001643 4.82820 2.00427 21.69005 -0.011212 0.011055 -0.002309 2.08072 0.03988 20.45581 0.003114 0.018340 -0.007501 2.09403 8.20923 21.58886 -0.008297 -0.005173 -0.011087 5.68596 4.99017 20.45581 0.003114 0.018340 -0.007501 5.69926 3.25894 21.58886 -0.008297 -0.005173 -0.011087 0.94895 4.96968 20.55328 0.006602 -0.014001 0.011986 0.98812 3.20490 21.55437 -0.002608 -0.010574 -0.009744 4.55418 0.01938 20.55328 0.006602 -0.014001 0.011986 4.59336 8.15519 21.55437 -0.002608 -0.010574 -0.009744 1.92894 6.11313 19.97593 -0.000844 -0.012472 0.010222 1.84127 1.95364 21.71437 -0.014251 0.023112 -0.017967 5.53418 1.16283 19.97593 -0.000844 -0.012472 0.010222 5.44651 6.90393 21.71437 -0.014251 0.023112 -0.017967 2.67364 5.64508 23.47639 0.007893 -0.003505 0.000792 2.47772 3.14368 18.90657 0.007292 0.008726 0.019010 6.27888 0.69479 23.47639 0.007893 -0.003505 0.000792 6.08296 8.09397 18.90657 0.007292 0.008726 0.019010 0.05211 -0.46001 23.85940 -0.020847 -0.014802 0.021762 0.48354 7.98152 18.91939 0.002491 -0.004575 0.012899 3.65735 4.49029 23.85940 -0.020847 -0.014802 0.021762 4.08877 3.03122 18.91939 0.002491 -0.004575 0.012899 ----------------------------------------------------------------------------------- total drift: 0.020611 0.079071 -0.011010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7744392551 eV energy without entropy= -504.7744388090 energy(sigma->0) = -504.77443903 d Force = 0.2871968E-03[ 0.277E-04, 0.547E-03] d Energy = 0.3225539E-03-0.354E-04 d Force = 0.2808963E+01[ 0.281E+01, 0.281E+01] d Ewald = 0.2808962E+01 0.513E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6557885E-03 (-0.1542489E-01) number of electron 320.0000008 magnetization augmentation part 24.2932668 magnetization free energy = -0.499468701698E+03 energy without entropy= -0.499468701317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3043882E-03 (-0.3237814E-03) number of electron 320.0000008 magnetization augmentation part 24.2932627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 1.1282 free energy = -0.499469006086E+03 energy without entropy= -0.499469005721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1856011E-04 (-0.6320918E-05) number of electron 320.0000008 magnetization augmentation part 24.2931753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 1.0227 2.0119 free energy = -0.499468987526E+03 energy without entropy= -0.499468987170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1234541E-05 (-0.3633685E-05) number of electron 320.0000008 magnetization augmentation part 24.2931753 magnetization free energy = -0.499468988761E+03 energy without entropy= -0.499468988418E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6117 2 -41.6117 3 -44.6106 4 -44.6106 5-100.0681 6 -95.9866 7-100.0681 8 -95.9866 9 -79.8404 10 -75.6518 11 -79.8404 12 -75.6518 13 -80.1641 14 -75.2565 15 -80.1641 16 -75.2565 17 -79.3984 18 -76.1274 19 -79.3984 20 -76.1274 21 -79.7507 22 -75.8923 23 -79.7507 24 -75.8923 25 -78.5290 26 -77.0534 27 -78.5290 28 -77.0534 29 -78.3912 30 -76.6095 31 -78.3912 32 -76.6095 33 -77.5228 34 -77.2499 35 -77.5228 36 -77.2499 37 -80.7345 38 -80.7805 39 -80.7345 40 -80.7805 41 -80.6897 42 -80.5648 43 -80.6897 44 -80.5648 45 -81.6786 46 -79.8928 47 -81.6786 48 -79.8928 49 -42.4659 50 -39.3490 51 -42.4659 52 -39.3490 53 -42.3098 54 -40.4626 55 -42.3098 56 -40.4626 57 -42.2723 58 -39.8156 59 -42.2723 60 -39.8156 61 -41.8604 62 -39.7256 63 -41.8604 64 -39.7256 65 -41.3475 66 -39.6630 67 -41.3475 68 -39.6630 69 -39.9930 70 -40.9588 71 -39.9930 72 -40.9588 73 -43.7478 74 -44.2028 75 -43.7478 76 -44.2028 77 -44.0932 78 -44.1830 79 -44.0932 80 -44.1830 81 -44.0007 82 -44.0850 83 -44.0007 84 -44.0850 85 -43.4293 86 -44.0605 87 -43.4293 88 -44.0605 89 -45.5536 90 -43.2818 91 -45.5536 92 -43.2818 93 -45.5006 94 -43.2343 95 -45.5006 96 -43.2343 E-fermi : -1.7103 XC(G=0): -4.2350 alpha+bet : -3.1374 Fermi energy: -1.7103282317 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5130 2.00000 2 -28.4951 2.00000 3 -26.3827 2.00000 4 -26.3739 2.00000 5 -25.7228 2.00000 6 -25.6323 2.00000 7 -25.5075 2.00000 8 -25.4353 2.00000 9 -25.4182 2.00000 10 -25.1909 2.00000 11 -25.0647 2.00000 12 -25.0222 2.00000 13 -24.6121 2.00000 14 -24.6050 2.00000 15 -24.3972 2.00000 16 -24.3793 2.00000 17 -24.3751 2.00000 18 -24.3580 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-.424E-05 -.341E-03 ----------------------------------------------------------------------------------------------- -.795E+01 0.445E+02 0.143E+03 -.448E-12 0.352E-12 -.248E-11 0.796E+01 -.445E+02 -.142E+03 -.282E-02 0.147E-02 -.668E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21646 -0.11745 15.12075 0.012394 -0.001909 0.000761 3.38877 4.83285 15.12075 0.012394 -0.001909 0.000761 6.93306 9.13463 21.23060 -0.004398 -0.006957 -0.000575 3.32783 4.18433 21.23060 -0.004398 -0.006957 -0.000575 3.24683 8.18867 19.00789 -0.020812 0.012082 0.008189 3.82877 1.51243 12.62360 0.012010 -0.012187 0.023957 6.85206 3.23838 19.00789 -0.020812 0.012082 0.008189 0.22353 6.46273 12.62360 0.012010 -0.012187 0.023957 0.87906 2.43872 18.78908 0.002281 0.002248 -0.003252 6.33940 7.40484 12.30956 -0.006484 0.026514 -0.013078 4.48430 7.38902 18.78908 0.002281 0.002248 -0.003252 2.73417 2.45454 12.30956 -0.006484 0.026514 -0.013078 3.33530 8.74546 20.47574 -0.024623 -0.008374 0.001760 3.90542 0.35798 11.76372 0.003098 -0.012089 0.003638 6.94054 3.79517 20.47574 -0.024623 -0.008374 0.001760 0.30018 5.30827 11.76372 0.003098 -0.012089 0.003638 3.12088 9.32883 18.12854 -0.006570 -0.014318 0.012609 3.58412 0.99123 14.09390 0.005309 -0.011652 -0.009593 6.72611 4.37853 18.12854 -0.006570 -0.014318 0.012609 -0.02112 5.94153 14.09390 0.005309 -0.011652 -0.009593 2.07551 7.28080 18.96270 0.009286 -0.002607 0.005577 5.13374 2.27395 12.69917 -0.000548 0.013969 -0.009199 5.68074 2.33051 18.96270 0.009286 -0.002607 0.005577 1.52851 7.22425 12.69917 -0.000548 0.013969 -0.009199 1.14210 0.60924 16.55298 0.002584 -0.000018 -0.012427 5.42709 8.79003 14.21176 -0.009094 0.006521 -0.003745 4.74733 5.55954 16.55298 0.002584 -0.000018 -0.012427 1.82185 3.83974 14.21176 -0.009094 0.006521 -0.003745 1.86581 5.18617 16.63492 0.015151 -0.024568 -0.002806 4.88172 4.61868 13.83977 0.008416 0.020414 0.010911 5.47105 0.23587 16.63492 0.015151 -0.024568 -0.002806 1.27648 9.56897 13.83977 0.008416 0.020414 0.010911 0.53494 7.73277 15.85664 0.005157 0.002902 0.024508 6.71822 1.90527 14.64219 -0.001284 0.002015 0.003904 4.14017 2.78248 15.85664 0.005157 0.002902 0.024508 3.11299 6.85556 14.64219 -0.001284 0.002015 0.003904 1.25825 0.56725 20.65519 0.021213 0.008886 0.005480 1.25048 7.89392 22.01783 0.013930 -0.003766 -0.014883 4.86349 5.51754 20.65519 0.021213 0.008886 0.005480 4.85571 2.94362 22.01783 0.013930 -0.003766 -0.014883 1.75848 5.50981 20.78396 0.010547 0.026656 0.008246 1.83350 2.90692 21.98441 0.021429 0.002393 0.008192 5.36372 0.55952 20.78396 0.010547 0.026656 0.008246 5.43873 7.85722 21.98441 0.021429 0.002393 0.008192 3.42835 5.12262 23.15750 0.021781 -0.005105 -0.009973 3.29755 3.36040 19.41040 -0.006941 0.003083 -0.023590 7.03358 0.17233 23.15750 0.021781 -0.005105 -0.009973 6.90279 8.31069 19.41040 -0.006941 0.003083 -0.023590 0.94748 1.34222 17.16352 0.001819 -0.009678 -0.000235 5.76025 8.26048 13.37467 0.003787 -0.004831 0.005452 4.55271 6.29251 17.16352 0.001819 -0.009678 -0.000235 2.15501 3.31019 13.37467 0.003787 -0.004831 0.005452 1.84549 0.07814 16.97343 0.013051 0.012658 0.005644 4.73994 9.44471 13.91846 -0.000645 0.000723 0.003278 5.45073 5.02844 16.97343 0.013051 0.012658 0.005644 1.13470 4.49441 13.91846 -0.000645 0.000723 0.003278 1.14029 4.61277 16.32451 0.001175 -0.004335 -0.008861 5.73934 5.13321 13.88892 -0.012991 -0.011452 -0.000243 4.74552 9.56306 16.32451 0.001175 -0.004335 -0.008861 2.13410 0.18291 13.88892 -0.012991 -0.011452 -0.000243 1.48896 6.09422 16.53957 -0.003896 0.008291 -0.004924 4.98841 3.84720 13.20969 0.004549 0.001804 0.003957 5.09419 1.14392 16.53957 -0.003896 0.008291 -0.004924 1.38317 8.79749 13.20969 0.004549 0.001804 0.003957 1.42958 7.88944 15.47271 0.014630 -0.001737 0.002567 6.11727 2.00841 13.79745 0.001599 -0.011349 0.002367 5.03481 2.93914 15.47271 0.014630 -0.001737 0.002567 2.51204 6.95871 13.79745 0.001599 -0.011349 0.002367 0.17652 7.03916 15.16526 -0.001308 -0.003709 -0.013067 0.33937 2.38907 14.43597 -0.004826 -0.003254 0.004934 3.78176 2.08886 15.16526 -0.001308 -0.003709 -0.013067 3.94461 7.33936 14.43597 -0.004826 -0.003254 0.004934 1.10141 1.16341 19.86022 0.004752 0.009206 -0.005742 1.22272 6.95484 21.68976 -0.011645 0.001905 -0.006761 4.70664 6.11370 19.86022 0.004752 0.009206 -0.005742 4.82796 2.00454 21.68976 -0.011645 0.001905 -0.006761 2.08064 0.04014 20.45595 -0.002482 0.021376 -0.005567 2.09415 8.20955 21.58868 -0.017330 -0.009244 -0.009310 5.68587 4.99044 20.45595 -0.002482 0.021376 -0.005567 5.69938 3.25926 21.58868 -0.017330 -0.009244 -0.009310 0.94878 4.96941 20.55330 -0.005833 -0.019795 0.007320 0.98821 3.20541 21.55541 -0.017425 -0.004767 -0.015869 4.55402 0.01911 20.55330 -0.005833 -0.019795 0.007320 4.59345 8.15570 21.55541 -0.017425 -0.004767 -0.015869 1.92855 6.11278 19.97590 -0.000627 -0.007039 0.001333 1.84069 1.95421 21.71310 -0.012855 0.012116 -0.018578 5.53379 1.16249 19.97590 -0.000627 -0.007039 0.001333 5.44593 6.90450 21.71310 -0.012855 0.012116 -0.018578 2.67446 5.64635 23.47681 -0.003033 0.004633 0.003340 2.47788 3.14418 18.90613 -0.008601 0.003748 0.007150 6.27970 0.69606 23.47681 -0.003033 0.004633 0.003340 6.08312 8.09448 18.90613 -0.008601 0.003748 0.007150 0.04941 -0.46155 23.85938 -0.022592 -0.006455 0.011941 0.48363 7.98211 18.91890 -0.003103 -0.002950 0.015260 3.65465 4.48875 23.85938 -0.022592 -0.006455 0.011941 4.08886 3.03182 18.91890 -0.003103 -0.002950 0.015260 ----------------------------------------------------------------------------------- total drift: 0.015036 0.058487 0.004683 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7751576976 eV energy without entropy= -504.7751573552 energy(sigma->0) = -504.77515753 d Force = 0.6631858E-03[ 0.423E-03, 0.903E-03] d Energy = 0.7184426E-03-0.553E-04 d Force = 0.8441417E+00[ 0.846E+00, 0.843E+00] d Ewald = 0.8441424E+00-0.740E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000718 1 .order -0.000663 -0.000903 -0.000423 (g-gl).g = 0.350E-02 g.g = 0.327E-02 gl.gl = 0.455E-02 g(Force) = 0.327E-02 g(Stress)= 0.000E+00 ortho = 0.122E-03 gamma = 0.76905 trial = 0.26820 opt step = 0.38675 (harmonic = 0.50490) maximal distance =0.00186270 next E = -504.775256 (d E = -0.00082) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2131308E-03 (-0.3033520E-02) number of electron 320.0000008 magnetization augmentation part 24.2936306 magnetization free energy = -0.499469200657E+03 energy without entropy= -0.499469200339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6084799E-04 (-0.6415979E-04) number of electron 320.0000008 magnetization augmentation part 24.2936193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 1.1645 free energy = -0.499469261505E+03 energy without entropy= -0.499469261194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3110617E-05 (-0.1250330E-05) number of electron 320.0000008 magnetization augmentation part 24.2936193 magnetization free energy = -0.499469258394E+03 energy without entropy= -0.499469258088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6115 2 -41.6115 3 -44.6106 4 -44.6106 5-100.0676 6 -95.9870 7-100.0676 8 -95.9870 9 -79.8393 10 -75.6512 11 -79.8393 12 -75.6512 13 -80.1640 14 -75.2590 15 -80.1640 16 -75.2590 17 -79.3995 18 -76.1251 19 -79.3995 20 -76.1251 21 -79.7494 22 -75.8942 23 -79.7494 24 -75.8942 25 -78.5288 26 -77.0522 27 -78.5288 28 -77.0522 29 -78.3921 30 -76.6097 31 -78.3921 32 -76.6097 33 -77.5234 34 -77.2505 35 -77.5234 36 -77.2505 37 -80.7337 38 -80.7791 39 -80.7337 40 -80.7791 41 -80.6895 42 -80.5651 43 -80.6895 44 -80.5651 45 -81.6780 46 -79.8920 47 -81.6780 48 -79.8920 49 -42.4689 50 -39.3472 51 -42.4689 52 -39.3472 53 -42.3072 54 -40.4610 55 -42.3072 56 -40.4610 57 -42.2754 58 -39.8153 59 -42.2754 60 -39.8153 61 -41.8605 62 -39.7254 63 -41.8605 64 -39.7254 65 -41.3485 66 -39.6640 67 -41.3485 68 -39.6640 69 -39.9951 70 -40.9601 71 -39.9951 72 -40.9601 73 -43.7476 74 -44.2039 75 -43.7476 76 -44.2039 77 -44.0914 78 -44.1804 79 -44.0914 80 -44.1804 81 -44.0030 82 -44.0875 83 -44.0030 84 -44.0875 85 -43.4311 86 -44.0608 87 -43.4311 88 -44.0608 89 -45.5550 90 -43.2839 91 -45.5550 92 -43.2839 93 -45.4987 94 -43.2328 95 -45.4987 96 -43.2328 E-fermi : -1.7109 XC(G=0): -4.2335 alpha+bet : -3.1374 Fermi energy: -1.7108674509 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5118 2.00000 2 -28.4939 2.00000 3 -26.3824 2.00000 4 -26.3735 2.00000 5 -25.7228 2.00000 6 -25.6320 2.00000 7 -25.5076 2.00000 8 -25.4353 2.00000 9 -25.4189 2.00000 10 -25.1912 2.00000 11 -25.0652 2.00000 12 -25.0226 2.00000 13 -24.6119 2.00000 14 -24.6050 2.00000 15 -24.3979 2.00000 16 -24.3771 2.00000 17 -24.3759 2.00000 18 -24.3563 2.00000 19 -24.3107 2.00000 20 -24.3006 2.00000 21 -24.1304 2.00000 22 -24.0257 2.00000 23 -23.2924 2.00000 24 -23.2685 2.00000 25 -23.1223 2.00000 26 -23.1199 2.00000 27 -22.1477 2.00000 28 -22.1473 2.00000 29 -21.7876 2.00000 30 -21.7804 2.00000 31 -21.5822 2.00000 32 -21.5004 2.00000 33 -21.2649 2.00000 34 -21.1568 2.00000 35 -20.3348 2.00000 36 -20.2778 2.00000 37 -20.2459 2.00000 38 -20.2138 2.00000 39 -20.0592 2.00000 40 -19.9833 2.00000 41 -14.8329 2.00000 42 -14.4354 2.00000 43 -14.2598 2.00000 44 -14.2367 2.00000 45 -13.8491 2.00000 46 -13.7249 2.00000 47 -13.4606 2.00000 48 -13.1395 2.00000 49 -12.9662 2.00000 50 -12.8479 2.00000 51 -12.8395 2.00000 52 -12.7924 2.00000 53 -12.6052 2.00000 54 -12.5753 2.00000 55 -12.0720 2.00000 56 -11.8404 2.00000 57 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-7.7326 2.00000 109 -7.7131 2.00000 110 -7.5249 2.00000 111 -7.4879 2.00000 112 -7.4448 2.00000 113 -7.4389 2.00000 114 -7.2912 2.00000 115 -7.1042 2.00000 116 -6.9129 2.00000 117 -6.7643 2.00000 118 -6.7355 2.00000 119 -6.7285 2.00000 120 -6.6934 2.00000 121 -6.6775 2.00000 122 -6.6691 2.00000 123 -6.4533 2.00000 124 -6.4478 2.00000 125 -6.3148 2.00000 126 -6.2888 2.00000 127 -6.2151 2.00000 128 -6.2110 2.00000 129 -6.1644 2.00000 130 -6.0204 2.00000 131 -6.0057 2.00000 132 -5.9627 2.00000 133 -5.3557 2.00000 134 -5.2921 2.00000 135 -5.2907 2.00000 136 -5.1743 2.00000 137 -5.0124 2.00000 138 -4.9508 2.00000 139 -4.8103 2.00000 140 -4.7132 2.00000 141 -4.4772 2.00000 142 -4.4508 2.00000 143 -4.3850 2.00000 144 -4.2475 2.00000 145 -4.2274 2.00000 146 -4.1180 2.00000 147 -3.8920 2.00000 148 -3.8642 2.00000 149 -3.7652 2.00000 150 -3.7569 2.00000 151 -3.6586 2.00000 152 -3.6371 2.00000 153 -3.5146 2.00000 154 -3.3904 2.00000 155 -2.4189 2.00000 156 -2.3600 2.00000 157 -2.2106 2.00000 158 -2.1071 2.00000 159 -1.9035 2.00000 160 -1.8766 2.00000 161 -1.5499 0.00001 162 -0.3647 0.00000 163 -0.0212 0.00000 164 0.3382 0.00000 165 1.0451 0.00000 166 1.2350 0.00000 167 1.4463 0.00000 168 1.8428 0.00000 169 1.9150 0.00000 170 1.9746 0.00000 171 1.9855 0.00000 172 2.1960 0.00000 173 2.4402 0.00000 174 2.5204 0.00000 175 2.6886 0.00000 176 2.7632 0.00000 177 2.8387 0.00000 178 2.9592 0.00000 179 2.9803 0.00000 180 2.9929 0.00000 181 3.0119 0.00000 182 3.1442 0.00000 183 3.1737 0.00000 184 3.2672 0.00000 185 3.3103 0.00000 186 3.4942 0.00000 187 3.5841 0.00000 188 3.7161 0.00000 189 3.7550 0.00000 190 3.7775 0.00000 191 3.8181 0.00000 192 3.9390 0.00000 193 4.1010 0.00000 194 4.1143 0.00000 195 4.1766 0.00000 196 4.2057 0.00000 197 4.3019 0.00000 198 4.4734 0.00000 199 4.5212 0.00000 200 4.6226 0.00000 201 4.7167 0.00000 202 4.9012 0.00000 203 4.9435 0.00000 204 5.0263 0.00000 205 5.1809 0.00000 206 5.2215 0.00000 207 5.2699 0.00000 208 5.3182 0.00000 209 5.3376 0.00000 210 5.3437 0.00000 211 5.4682 0.00000 212 5.4714 0.00000 213 5.5748 0.00000 214 5.6081 0.00000 215 5.6598 0.00000 216 5.6711 0.00000 217 5.7046 0.00000 218 5.7880 0.00000 219 5.8218 0.00000 220 5.8813 0.00000 221 5.9009 0.00000 222 5.9541 0.00000 223 5.9741 0.00000 224 6.0417 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5052 2.00000 2 -28.4962 2.00000 3 -26.3798 2.00000 4 -26.3754 2.00000 5 -25.7043 2.00000 6 -25.6602 2.00000 7 -25.4882 2.00000 8 -25.4532 2.00000 9 -25.3723 2.00000 10 -25.2587 2.00000 11 -25.0593 2.00000 12 -25.0393 2.00000 13 -24.6700 2.00000 14 -24.6569 2.00000 15 -24.4183 2.00000 16 -24.4047 2.00000 17 -24.3915 2.00000 18 -24.3805 2.00000 19 -24.2025 2.00000 20 -24.1704 2.00000 21 -24.1077 2.00000 22 -24.0300 2.00000 23 -23.2875 2.00000 24 -23.2754 2.00000 25 -23.1218 2.00000 26 -23.1206 2.00000 27 -22.1442 2.00000 28 -22.1441 2.00000 29 -21.8176 2.00000 30 -21.8170 2.00000 31 -21.5362 2.00000 32 -21.4948 2.00000 33 -21.2293 2.00000 34 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-0.022332 0.005251 4.59349 8.15593 21.55587 -0.023799 -0.002548 -0.018528 1.92838 6.11263 19.97588 -0.000654 -0.004836 -0.002630 1.84044 1.95446 21.71254 -0.012235 0.007283 -0.018660 5.53361 1.16233 19.97588 -0.000654 -0.004836 -0.002630 5.44567 6.90476 21.71254 -0.012235 0.007283 -0.018660 2.67483 5.64692 23.47700 -0.007860 0.007843 0.004431 2.47795 3.14441 18.90593 -0.015441 0.001434 0.002047 6.28006 0.69662 23.47700 -0.007860 0.007843 0.004431 6.08319 8.09470 18.90593 -0.015441 0.001434 0.002047 0.04822 -0.46223 23.85938 -0.022920 -0.002700 0.007664 0.48367 7.98237 18.91868 -0.005520 -0.002463 0.016119 3.65345 4.48806 23.85938 -0.022920 -0.002700 0.007664 4.08890 3.03208 18.91868 -0.005520 -0.002463 0.016119 ----------------------------------------------------------------------------------- total drift: 0.016164 0.061447 0.010248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7753274987 eV energy without entropy= -504.7753271923 energy(sigma->0) = -504.77532735 d Force = 0.1551132E-03[ 0.123E-03, 0.187E-03] d Energy = 0.1698010E-03-0.147E-04 d Force = 0.3740160E+00[ 0.374E+00, 0.374E+00] d Ewald = 0.3740164E+00-0.455E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6089035E-04 (-0.1195643E-01) number of electron 320.0000008 magnetization augmentation part 24.2944893 magnetization free energy = -0.499469322395E+03 energy without entropy= -0.499469322129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2290708E-03 (-0.2456171E-03) number of electron 320.0000008 magnetization augmentation part 24.2944788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 1.1445 free energy = -0.499469551466E+03 energy without entropy= -0.499469551210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1428062E-04 (-0.4803621E-05) number of electron 320.0000008 magnetization augmentation part 24.2944053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 1.0283 2.0388 free energy = -0.499469537185E+03 energy without entropy= -0.499469536936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1642256E-06 (-0.2817800E-05) number of electron 320.0000008 magnetization augmentation part 24.2944053 magnetization free energy = -0.499469537350E+03 energy without entropy= -0.499469537110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6107 2 -41.6107 3 -44.6108 4 -44.6108 5-100.0669 6 -95.9874 7-100.0669 8 -95.9874 9 -79.8352 10 -75.6501 11 -79.8352 12 -75.6501 13 -80.1621 14 -75.2654 15 -80.1621 16 -75.2654 17 -79.4019 18 -76.1208 19 -79.4019 20 -76.1208 21 -79.7482 22 -75.8953 23 -79.7482 24 -75.8953 25 -78.5290 26 -77.0494 27 -78.5290 28 -77.0494 29 -78.3917 30 -76.6108 31 -78.3917 32 -76.6108 33 -77.5237 34 -77.2517 35 -77.5237 36 -77.2517 37 -80.7311 38 -80.7777 39 -80.7311 40 -80.7777 41 -80.6901 42 -80.5648 43 -80.6901 44 -80.5648 45 -81.6775 46 -79.8905 47 -81.6775 48 -79.8905 49 -42.4730 50 -39.3430 51 -42.4730 52 -39.3430 53 -42.3029 54 -40.4566 55 -42.3029 56 -40.4566 57 -42.2784 58 -39.8141 59 -42.2784 60 -39.8141 61 -41.8637 62 -39.7255 63 -41.8637 64 -39.7255 65 -41.3510 66 -39.6662 67 -41.3510 68 -39.6662 69 -39.9983 70 -40.9626 71 -39.9983 72 -40.9626 73 -43.7452 74 -44.2057 75 -43.7452 76 -44.2057 77 -44.0882 78 -44.1750 79 -44.0882 80 -44.1750 81 -44.0065 82 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3.5867 0.00000 188 3.7200 0.00000 189 3.7598 0.00000 190 3.7836 0.00000 191 3.8198 0.00000 192 3.9397 0.00000 193 4.1026 0.00000 194 4.1163 0.00000 195 4.1761 0.00000 196 4.2069 0.00000 197 4.3041 0.00000 198 4.4741 0.00000 199 4.5343 0.00000 200 4.6231 0.00000 201 4.7165 0.00000 202 4.9093 0.00000 203 4.9444 0.00000 204 5.0318 0.00000 205 5.1800 0.00000 206 5.2221 0.00000 207 5.2707 0.00000 208 5.3201 0.00000 209 5.3387 0.00000 210 5.3514 0.00000 211 5.4702 0.00000 212 5.4754 0.00000 213 5.5789 0.00000 214 5.6105 0.00000 215 5.6606 0.00000 216 5.6742 0.00000 217 5.7080 0.00000 218 5.7869 0.00000 219 5.8266 0.00000 220 5.8834 0.00000 221 5.9015 0.00000 222 5.9548 0.00000 223 5.9766 0.00000 224 6.0430 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5028 2.00000 2 -28.4938 2.00000 3 -26.3792 2.00000 4 -26.3747 2.00000 5 -25.7041 2.00000 6 -25.6598 2.00000 7 -25.4880 2.00000 8 -25.4530 2.00000 9 -25.3730 2.00000 10 -25.2593 2.00000 11 -25.0600 2.00000 12 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18.90553 -0.029835 -0.003132 -0.008606 0.04583 -0.46360 23.85937 -0.024604 0.004691 -0.001368 0.48375 7.98290 18.91825 -0.010634 -0.001035 0.018236 3.65107 4.48670 23.85937 -0.024604 0.004691 -0.001368 4.08899 3.03260 18.91825 -0.010634 -0.001035 0.018236 ----------------------------------------------------------------------------------- total drift: 0.010720 0.061599 0.019094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7754044760 eV energy without entropy= -504.7754042361 energy(sigma->0) = -504.77540436 d Force = 0.5594109E-04[-0.134E-03, 0.246E-03] d Energy = 0.7697732E-04-0.210E-04 d Force = 0.7496696E+00[ 0.751E+00, 0.749E+00] d Ewald = 0.7496688E+00 0.827E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4545317E-03 (-0.8289136E-02) number of electron 320.0000009 magnetization augmentation part 24.2938672 magnetization free energy = -0.499469991717E+03 energy without entropy= -0.499469991461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1491441E-03 (-0.1587185E-03) number of electron 320.0000009 magnetization augmentation part 24.2941234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 1.0390 free energy = -0.499470140861E+03 energy without entropy= -0.499470140618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6177324E-05 (-0.2720773E-05) number of electron 320.0000009 magnetization augmentation part 24.2941234 magnetization free energy = -0.499470134684E+03 energy without entropy= -0.499470134443E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6107 2 -41.6107 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-.260E+01 -.150E-03 0.604E-04 -.454E-03 0.383E+02 0.115E+02 -.401E+01 -.450E+02 -.132E+02 -.634E-01 0.664E+01 0.168E+01 0.403E+01 -.286E-03 -.663E-03 0.645E-03 -.211E+02 0.515E+02 -.244E+03 0.232E+02 -.570E+02 0.250E+03 -.214E+01 0.560E+01 -.595E+01 0.675E-03 0.205E-03 -.765E-04 -.333E+02 0.210E+02 -.580E+01 0.396E+02 -.236E+02 0.190E+01 -.635E+01 0.258E+01 0.388E+01 0.222E-03 -.847E-03 0.417E-03 -.211E+02 0.515E+02 -.244E+03 0.232E+02 -.570E+02 0.250E+03 -.214E+01 0.560E+01 -.595E+01 0.675E-03 0.205E-03 -.765E-04 -.333E+02 0.210E+02 -.580E+01 0.396E+02 -.236E+02 0.190E+01 -.635E+01 0.258E+01 0.388E+01 0.222E-03 -.847E-03 0.417E-03 ----------------------------------------------------------------------------------------------- -.815E+01 0.445E+02 0.142E+03 -.831E-12 -.540E-12 0.218E-12 0.820E+01 -.444E+02 -.142E+03 -.387E-01 0.141E-02 -.180E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21464 -0.11725 15.12048 -0.004426 -0.003224 0.002418 3.39060 4.83305 15.12048 -0.004426 -0.003224 0.002418 6.93223 9.13491 21.23042 0.002082 -0.006707 -0.005526 3.32700 4.18461 21.23042 0.002082 -0.006707 -0.005526 3.24681 8.18886 19.00859 0.006043 -0.026113 0.021264 3.82967 1.51256 12.62284 -0.027620 0.024444 0.069236 6.85205 3.23856 19.00859 0.006043 -0.026113 0.021264 0.22444 6.46285 12.62284 -0.027620 0.024444 0.069236 0.87928 2.43706 18.78987 -0.032777 0.041221 0.006436 6.33973 7.40544 12.30940 0.010121 0.006208 -0.006889 4.48452 7.38735 18.78987 -0.032777 0.041221 0.006436 2.73449 2.45515 12.30940 0.010121 0.006208 -0.006889 3.33390 8.74494 20.47718 -0.012629 -0.004224 -0.010608 3.90634 0.35904 11.76300 0.001128 -0.044576 -0.021747 6.93914 3.79464 20.47718 -0.012629 -0.004224 -0.010608 0.30110 5.30933 11.76300 0.001128 -0.044576 -0.021747 3.12067 9.32880 18.12960 0.007138 0.002605 0.000054 3.58558 0.99062 14.09408 0.007284 -0.004527 -0.038590 6.72590 4.37851 18.12960 0.007138 0.002605 0.000054 -0.01966 5.94092 14.09408 0.007284 -0.004527 -0.038590 2.07567 7.28156 18.96308 -0.006815 -0.013805 0.000703 5.13377 2.27434 12.69838 0.018501 0.023379 -0.006683 5.68091 2.33126 18.96308 -0.006815 -0.013805 0.000703 1.52853 7.22463 12.69838 0.018501 0.023379 -0.006683 1.14237 0.61000 16.55327 0.035799 -0.037201 -0.015568 5.42762 8.79092 14.21159 -0.002375 0.005515 -0.016153 4.74761 5.56030 16.55327 0.035799 -0.037201 -0.015568 1.82238 3.84063 14.21159 -0.002375 0.005515 -0.016153 1.86649 5.18286 16.63392 0.030335 -0.007850 0.013085 4.88241 4.61874 13.84034 0.021042 0.009076 -0.002386 5.47173 0.23257 16.63392 0.030335 -0.007850 0.013085 1.27717 9.56904 13.84034 0.021042 0.009076 -0.002386 0.53412 7.73238 15.85775 0.004313 0.012566 0.033915 6.71765 1.90604 14.64251 -0.009008 -0.005801 0.009232 4.13936 2.78208 15.85775 0.004313 0.012566 0.033915 3.11242 6.85633 14.64251 -0.009008 -0.005801 0.009232 1.25811 0.56827 20.65533 0.024534 -0.000482 0.014802 1.24970 7.89419 22.01624 0.014999 0.015786 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-0.021451 -0.018393 5.74046 5.13246 13.88898 -0.008689 -0.004178 0.003753 4.74797 9.56035 16.32007 -0.019312 -0.021451 -0.018393 2.13522 0.18216 13.88898 -0.008689 -0.004178 0.003753 1.48869 6.09083 16.54155 -0.000524 0.003609 -0.005972 4.98965 3.84680 13.21045 -0.003099 0.007762 0.009300 5.09392 1.14054 16.54155 -0.000524 0.003609 -0.005972 1.38442 8.79710 13.21045 -0.003099 0.007762 0.009300 1.42950 7.88752 15.47536 0.021567 -0.000561 -0.000241 6.11705 2.00882 13.79772 0.002966 -0.010793 0.001741 5.03474 2.93723 15.47536 0.021567 -0.000561 -0.000241 2.51182 6.95911 13.79772 0.002966 -0.010793 0.001741 0.17609 7.03955 15.16648 -0.005271 -0.014189 -0.021730 0.33878 2.38939 14.43655 0.005362 0.005042 0.000702 3.78132 2.08925 15.16648 -0.005271 -0.014189 -0.021730 3.94402 7.33969 14.43655 0.005362 0.005042 0.000702 1.10131 1.16378 19.86002 0.001071 0.016202 -0.013703 1.22214 6.95533 21.68910 -0.011825 -0.012396 -0.013977 4.70655 6.11408 19.86002 0.001071 0.016202 -0.013703 4.82738 2.00503 21.68910 -0.011825 -0.012396 -0.013977 2.08041 0.04083 20.45621 -0.006788 0.022312 -0.003052 2.09422 8.21013 21.58827 -0.026878 -0.014835 -0.009694 5.68565 4.99113 20.45621 -0.006788 0.022312 -0.003052 5.69945 3.25983 21.58827 -0.026878 -0.014835 -0.009694 0.94832 4.96870 20.55336 -0.019472 -0.024042 0.001589 0.98819 3.20647 21.55740 -0.032482 0.002481 -0.020220 4.55355 0.01840 20.55336 -0.019472 -0.024042 0.001589 4.59342 8.15677 21.55740 -0.032482 0.002481 -0.020220 1.92774 6.11207 19.97577 -0.000008 0.003713 -0.016292 1.83943 1.95537 21.71037 -0.008404 -0.007626 -0.017628 5.53298 1.16177 19.97577 -0.000008 0.003713 -0.016292 5.44467 6.90567 21.71037 -0.008404 -0.007626 -0.017628 2.67605 5.64906 23.47771 -0.010398 0.010599 0.001567 2.47804 3.14521 18.90516 -0.031538 -0.004683 -0.011544 6.28129 0.69876 23.47771 -0.010398 0.010599 0.001567 6.08327 8.09550 18.90516 -0.031538 -0.004683 -0.011544 0.04372 -0.46470 23.85935 -0.022336 0.003922 -0.001327 0.48376 7.98333 18.91799 -0.008494 -0.003110 0.015395 3.64895 4.48560 23.85935 -0.022336 0.003922 -0.001327 4.08899 3.03303 18.91799 -0.008494 -0.003110 0.015395 ----------------------------------------------------------------------------------- total drift: 0.011677 0.061087 0.015561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7758397013 eV energy without entropy= -504.7758394601 energy(sigma->0) = -504.77583958 d Force = 0.4086863E-03[ 0.366E-03, 0.452E-03] d Energy = 0.4352253E-03-0.265E-04 d Force = 0.1259743E+01[ 0.126E+01, 0.126E+01] d Ewald = 0.1259744E+01-0.816E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000435 1 .order -0.000409 -0.000452 -0.000366 (g-gl).g = 0.546E-02 g.g = 0.478E-02 gl.gl = 0.327E-02 g(Force) = 0.478E-02 g(Stress)= 0.000E+00 ortho =-0.567E-03 gamma = 1.66779 trial = 0.11765 opt step = 0.47061 (harmonic = 0.61931) maximal distance =0.00406307 next E = -504.776593 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7574557E-04 (-0.7399567E-01) number of electron 320.0000010 magnetization augmentation part 24.2923772 magnetization free energy = -0.499470065116E+03 energy without entropy= -0.499470064811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1294310E-02 (-0.1387316E-02) number of electron 320.0000010 magnetization augmentation part 24.2932453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0369 1.0369 free energy = -0.499471359425E+03 energy without entropy= -0.499471359163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6180890E-04 (-0.2400204E-04) number of electron 320.0000010 magnetization augmentation part 24.2930251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 1.0241 1.9877 free energy = -0.499471297616E+03 energy without entropy= -0.499471297359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2876113E-06 (-0.1788729E-04) number of electron 320.0000010 magnetization augmentation part 24.2928647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 2.2628 0.9971 0.9971 free energy = -0.499471297329E+03 energy without entropy= -0.499471297079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) 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-.581E+01 0.397E+02 -.236E+02 0.191E+01 -.636E+01 0.259E+01 0.388E+01 -.239E-05 0.335E-04 -.730E-03 ----------------------------------------------------------------------------------------------- -.835E+01 0.446E+02 0.142E+03 -.213E-13 0.757E-12 0.483E-12 0.835E+01 -.445E+02 -.142E+03 0.295E-02 -.716E-02 -.365E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21267 -0.11707 15.12021 -0.020535 -0.003411 0.005791 3.39257 4.83323 15.12021 -0.020535 -0.003411 0.005791 6.93134 9.13514 21.23019 0.007238 -0.006189 -0.011017 3.32611 4.18484 21.23019 0.007238 -0.006189 -0.011017 3.24686 8.18880 19.00959 0.009719 -0.034877 0.020133 3.83042 1.51305 12.62293 -0.047188 -0.001103 0.024640 6.85209 3.23851 19.00959 0.009719 -0.034877 0.020133 0.22519 6.46334 12.62293 -0.047188 -0.001103 0.024640 0.87920 2.43568 18.79076 -0.046291 0.065929 0.012710 6.34012 7.40624 12.30910 0.021630 -0.012034 0.009649 4.48443 7.38598 18.79076 -0.046291 0.065929 0.012710 2.73489 2.45595 12.30910 0.021630 -0.012034 0.009649 3.33219 8.74431 20.47863 0.012926 -0.002021 -0.019909 3.90735 0.35957 11.76191 -0.001454 -0.014910 0.000214 6.93743 3.79401 20.47863 0.012926 -0.002021 -0.019909 0.30212 5.30987 11.76191 -0.001454 -0.014910 0.000214 3.12046 9.32876 18.13076 0.021996 0.005730 0.003761 3.58723 0.98988 14.09387 -0.001493 0.006268 -0.044112 6.72570 4.37847 18.13076 0.021996 0.005730 0.003761 -0.01800 5.94017 14.09387 -0.001493 0.006268 -0.044112 2.07582 7.28224 18.96352 -0.022355 -0.027757 -0.004262 5.13395 2.27498 12.69742 0.037801 0.034944 0.004567 5.68106 2.33194 18.96352 -0.022355 -0.027757 -0.004262 1.52872 7.22527 12.69742 0.037801 0.034944 0.004567 1.14306 0.61035 16.55336 0.037446 -0.023074 -0.003044 5.42811 8.79194 14.21124 0.008744 -0.002212 -0.015468 4.74829 5.56064 16.55336 0.037446 -0.023074 -0.003044 1.82287 3.84164 14.21124 0.008744 -0.002212 -0.015468 1.86761 5.17923 16.63296 0.016679 0.019084 0.017878 4.88337 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0.94777 1.34079 17.16616 -0.008200 0.009456 0.008483 5.76194 8.26111 13.37426 -0.002426 0.001165 0.015210 4.55301 6.29109 17.16616 -0.008200 0.009456 0.008483 2.15670 3.31082 13.37426 -0.002426 0.001165 0.015210 1.84878 0.08061 16.97293 -0.006157 0.020236 -0.011120 4.74181 9.44721 13.91672 0.001287 -0.000976 0.007749 5.45402 5.03090 16.97293 -0.006157 0.020236 -0.011120 1.13657 4.49691 13.91672 0.001287 -0.000976 0.007749 1.14514 4.60694 16.31513 -0.019246 -0.024864 -0.019589 5.74150 5.13156 13.88908 0.005304 0.008110 0.006741 4.75037 9.55723 16.31513 -0.019246 -0.024864 -0.019589 2.13627 0.18127 13.88908 0.005304 0.008110 0.006741 1.48836 6.08732 16.54360 0.010021 -0.015586 -0.004975 4.99097 3.84644 13.21134 -0.009052 0.013074 0.013017 5.09359 1.13703 16.54360 0.010021 -0.015586 -0.004975 1.38574 8.79674 13.21134 -0.009052 0.013074 0.013017 1.42967 7.88547 15.47817 0.017369 -0.001149 0.003269 6.11684 2.00912 13.79804 0.002150 -0.008774 -0.002586 5.03491 2.93517 15.47817 0.017369 -0.001149 0.003269 2.51161 6.95942 13.79804 0.002150 -0.008774 -0.002586 0.17556 7.03981 15.16752 -0.003424 -0.013609 -0.016861 0.33819 2.38977 14.43719 0.009870 0.010704 -0.002424 3.78079 2.08951 15.16752 -0.003424 -0.013609 -0.016861 3.94343 7.34007 14.43719 0.009870 0.010704 -0.002424 1.10123 1.16437 19.85964 0.000252 0.013028 -0.007775 1.22139 6.95574 21.68825 -0.010528 -0.017375 -0.017903 4.70646 6.11466 19.85964 0.000252 0.013028 -0.007775 4.82663 2.00544 21.68825 -0.010528 -0.017375 -0.017903 2.08007 0.04184 20.45646 0.002700 0.014229 -0.003402 2.09397 8.21057 21.58774 -0.020463 -0.014136 -0.017310 5.68530 4.99214 20.45646 0.002700 0.014229 -0.003402 5.69921 3.26028 21.58774 -0.020463 -0.014136 -0.017310 0.94757 4.96764 20.55343 -0.010718 -0.013035 0.003364 0.98775 3.20764 21.55927 -0.019042 0.002614 -0.009003 4.55281 0.01734 20.55343 -0.010718 -0.013035 0.003364 4.59298 8.15793 21.55927 -0.019042 0.002614 -0.009003 1.92687 6.11130 19.97551 0.001394 0.015613 -0.033502 1.83797 1.95658 21.70726 -0.000985 -0.022257 -0.013276 5.53211 1.16101 19.97551 0.001394 0.015613 -0.033502 5.44321 6.90688 21.70726 -0.000985 -0.022257 -0.013276 2.67756 5.65210 23.47874 0.011338 -0.002864 -0.013535 2.47788 3.14626 18.90403 -0.036905 -0.008478 -0.021440 6.28280 0.70181 23.47874 0.011338 -0.002864 -0.013535 6.08311 8.09656 18.90403 -0.036905 -0.008478 -0.021440 0.03737 -0.46801 23.85930 -0.018100 0.000915 -0.002139 0.48377 7.98461 18.91722 -0.002300 -0.007990 0.006550 3.64260 4.48229 23.85930 -0.018100 0.000915 -0.002139 4.08901 3.03432 18.91722 -0.002300 -0.007990 0.006550 ----------------------------------------------------------------------------------- total drift: 0.006830 0.067240 0.015430 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7765076521 eV energy without entropy= -504.7765074085 energy(sigma->0) = -504.77650753 d Force = 0.6564476E-03[ 0.216E-03, 0.110E-02] d Energy = 0.6679508E-03-0.115E-04 d Force = 0.3796389E+01[ 0.381E+01, 0.378E+01] d Ewald = 0.3796394E+01-0.518E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5989083E-03 (-0.4030280E-02) number of electron 320.0000011 magnetization augmentation part 24.2916501 magnetization free energy = -0.499471896237E+03 energy without entropy= -0.499471895981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8968875E-04 (-0.1102359E-03) number of electron 320.0000011 magnetization augmentation part 24.2918119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 1.1933 free energy = -0.499471985926E+03 energy without entropy= -0.499471985679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1168683E-04 (-0.3174409E-05) number of electron 320.0000011 magnetization augmentation part 24.2919488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 1.0189 1.9207 free energy = -0.499471974239E+03 energy without entropy= -0.499471973996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1706187E-05 (-0.1406684E-05) number of electron 320.0000011 magnetization augmentation part 24.2919488 magnetization free energy = -0.499471972533E+03 energy without entropy= -0.499471972297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6157 2 -41.6157 3 -44.6129 4 -44.6129 5-100.0702 6 -95.9902 7-100.0702 8 -95.9902 9 -79.8461 10 -75.6542 11 -79.8461 12 -75.6542 13 -80.1675 14 -75.2567 15 -80.1675 16 -75.2567 17 -79.4015 18 -76.1339 19 -79.4015 20 -76.1339 21 -79.7473 22 -75.8964 23 -79.7473 24 -75.8964 25 -78.5372 26 -77.0503 27 -78.5372 28 -77.0503 29 -78.3991 30 -76.6210 31 -78.3991 32 -76.6210 33 -77.5321 34 -77.2612 35 -77.5321 36 -77.2612 37 -80.7318 38 -80.7723 39 -80.7318 40 -80.7723 41 -80.6919 42 -80.5642 43 -80.6919 44 -80.5642 45 -81.6741 46 -79.8916 47 -81.6741 48 -79.8916 49 -42.4726 50 -39.3423 51 -42.4726 52 -39.3423 53 -42.3171 54 -40.4574 55 -42.3171 56 -40.4574 57 -42.2753 58 -39.8331 59 -42.2753 60 -39.8331 61 -41.8700 62 -39.7308 63 -41.8700 64 -39.7308 65 -41.3541 66 -39.6756 67 -41.3541 68 -39.6756 69 -40.0067 70 -40.9708 71 -40.0067 72 -40.9708 73 -43.7383 74 -44.2022 75 -43.7383 76 -44.2022 77 -44.0967 78 -44.1744 79 -44.0967 80 -44.1744 81 -44.0018 82 -44.0858 83 -44.0018 84 -44.0858 85 -43.4417 86 -44.0529 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6265.74738 41.93027 -38.92218 -29.32915 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72143 -6.47431 -5.85851 0.07675 -0.11637 -0.01007 ------------------------------------------------------------------------------------- Total 3.14755 0.67675 -3.55631 0.92175 -0.00001 -0.80680 in kB 2.71697 0.58417 -3.06982 0.79565 -0.00001 -0.69643 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-.260E+01 -.209E-03 0.424E-04 -.266E-03 0.383E+02 0.115E+02 -.402E+01 -.450E+02 -.132E+02 -.361E-01 0.663E+01 0.168E+01 0.402E+01 -.192E-03 -.801E-04 -.554E-03 -.205E+02 0.518E+02 -.244E+03 0.226E+02 -.574E+02 0.250E+03 -.208E+01 0.563E+01 -.595E+01 0.882E-04 -.991E-04 -.174E-03 -.333E+02 0.211E+02 -.581E+01 0.397E+02 -.237E+02 0.190E+01 -.636E+01 0.259E+01 0.388E+01 0.180E-03 -.973E-04 -.493E-03 -.205E+02 0.518E+02 -.244E+03 0.226E+02 -.574E+02 0.250E+03 -.208E+01 0.563E+01 -.595E+01 0.882E-04 -.991E-04 -.174E-03 -.333E+02 0.211E+02 -.581E+01 0.397E+02 -.237E+02 0.190E+01 -.636E+01 0.259E+01 0.388E+01 0.180E-03 -.973E-04 -.493E-03 ----------------------------------------------------------------------------------------------- -.826E+01 0.446E+02 0.142E+03 -.384E-12 -.107E-13 0.112E-11 0.826E+01 -.445E+02 -.142E+03 -.268E-02 -.557E-02 -.342E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21255 -0.11707 15.12022 -0.017139 -0.003258 0.005018 3.39269 4.83322 15.12022 -0.017139 -0.003258 0.005018 6.93127 9.13512 21.23006 0.007639 -0.004711 -0.007721 3.32604 4.18482 21.23006 0.007639 -0.004711 -0.007721 3.24695 8.18848 19.00993 -0.021089 0.001635 0.005841 3.83011 1.51312 12.62317 -0.003989 -0.010400 -0.004183 6.85219 3.23818 19.00993 -0.021089 0.001635 0.005841 0.22487 6.46341 12.62317 -0.003989 -0.010400 -0.004183 0.87876 2.43606 18.79102 -0.017650 0.044212 0.006642 6.34038 7.40626 12.30914 0.007901 -0.002937 0.007951 4.48400 7.38636 18.79102 -0.017650 0.044212 0.006642 2.73515 2.45596 12.30914 0.007901 -0.002937 0.007951 3.33204 8.74419 20.47867 0.013317 -0.001910 -0.013505 3.90750 0.35952 11.76175 -0.004286 -0.000059 0.012679 6.93728 3.79389 20.47867 0.013317 -0.001910 -0.013505 0.30226 5.30982 11.76175 -0.004286 -0.000059 0.012679 3.12063 9.32881 18.13098 0.022167 -0.008015 0.014514 3.58747 0.98982 14.09343 -0.005033 0.005252 -0.025227 6.72587 4.37851 18.13098 0.022167 -0.008015 0.014514 -0.01776 5.94011 14.09343 -0.005033 0.005252 -0.025227 2.07564 7.28209 18.96354 -0.019129 -0.029225 -0.002641 5.13432 2.27539 12.69731 0.014752 0.018982 0.010345 5.68088 2.33180 18.96354 -0.019129 -0.029225 -0.002641 1.52909 7.22569 12.69731 0.014752 0.018982 0.010345 1.14351 0.61019 16.55335 0.012690 0.005471 -0.001609 5.42827 8.79208 14.21104 0.007940 -0.000405 -0.009352 4.74874 5.56048 16.55335 0.012690 0.005471 -0.001609 1.82303 3.84178 14.21104 0.007940 -0.000405 -0.009352 1.86794 5.17884 16.63298 -0.001670 -0.005382 0.009179 4.88367 4.61890 13.84088 0.010105 -0.001373 -0.005862 5.47317 0.22854 16.63298 -0.001670 -0.005382 0.009179 1.27843 9.56919 13.84088 0.010105 -0.001373 -0.005862 0.53325 7.73218 15.85984 0.008461 0.003692 0.010948 6.71674 1.90679 14.64312 0.002898 -0.011023 0.013274 4.13849 2.78188 15.85984 0.008461 0.003692 0.010948 3.11151 6.85708 14.64312 0.002898 -0.011023 0.013274 1.25839 0.56953 20.65583 0.004422 0.016531 0.002581 1.24901 7.89490 22.01429 -0.004225 0.003563 0.010354 4.86363 5.51982 20.65583 0.004422 0.016531 0.002581 4.85425 2.94461 22.01429 -0.004225 0.003563 0.010354 1.75656 5.50950 20.78264 0.001005 -0.004155 0.028071 1.83329 2.90700 21.98641 0.000921 0.008891 -0.016340 5.36180 0.55920 20.78264 0.001005 -0.004155 0.028071 5.43853 7.85729 21.98641 0.000921 0.008891 -0.016340 3.42668 5.12121 23.15861 0.003793 -0.001390 0.012783 3.29717 3.36396 19.40664 -0.005769 0.015641 0.005395 7.03192 0.17092 23.15861 0.003793 -0.001390 0.012783 6.90240 8.31425 19.40664 -0.005769 0.015641 0.005395 0.94772 1.34078 17.16647 -0.004022 -0.005636 -0.004753 5.76205 8.26117 13.37438 -0.002484 0.000730 0.010766 4.55295 6.29107 17.16647 -0.004022 -0.005636 -0.004753 2.15682 3.31087 13.37438 -0.002484 0.000730 0.010766 1.84898 0.08102 16.97278 0.012691 0.005379 0.000149 4.74197 9.44740 13.91666 0.001581 -0.001238 0.005481 5.45422 5.03131 16.97278 0.012691 0.005379 0.000149 1.13674 4.49710 13.91666 0.001581 -0.001238 0.005481 1.14533 4.60622 16.31418 0.001796 -0.008594 -0.009542 5.74171 5.13150 13.88916 0.005264 0.007187 0.005677 4.75057 9.55652 16.31418 0.001796 -0.008594 -0.009542 2.13648 0.18120 13.88916 0.005264 0.007187 0.005677 1.48840 6.08663 16.54387 0.007726 -0.007773 -0.005137 4.99110 3.84650 13.21159 -0.006156 0.001546 0.003068 5.09363 1.13634 16.54387 0.007726 -0.007773 -0.005137 1.38586 8.79680 13.21159 -0.006156 0.001546 0.003068 1.42986 7.88514 15.47864 0.011952 -0.001458 0.006115 6.11683 2.00909 13.79807 -0.001522 -0.007856 -0.005956 5.03509 2.93484 15.47864 0.011952 -0.001458 0.006115 2.51159 6.95939 13.79807 -0.001522 -0.007856 -0.005956 0.17545 7.03973 15.16753 0.001517 -0.004635 -0.007140 0.33819 2.38993 14.43727 -0.001057 0.004285 0.000687 3.78068 2.08943 15.16753 0.001517 -0.004635 -0.007140 3.94342 7.34022 14.43727 -0.001057 0.004285 0.000687 1.10122 1.16458 19.85951 0.001817 0.007074 0.000028 1.22118 6.95564 21.68795 -0.009775 -0.004633 -0.012909 4.70645 6.11487 19.85951 0.001817 0.007074 0.000028 4.82642 2.00535 21.68795 -0.009775 -0.004633 -0.012909 2.08004 0.04213 20.45647 0.006030 0.011764 -0.003919 2.09375 8.21052 21.58750 -0.014421 -0.010895 -0.019258 5.68527 4.99242 20.45647 0.006030 0.011764 -0.003919 5.69899 3.26022 21.58750 -0.014421 -0.010895 -0.019258 0.94736 4.96735 20.55347 -0.002053 -0.007300 0.006980 0.98751 3.20784 21.55948 -0.010704 0.001572 -0.004071 4.55259 0.01706 20.55347 -0.002053 -0.007300 0.006980 4.59274 8.15814 21.55948 -0.010704 0.001572 -0.004071 1.92675 6.11133 19.97516 -0.000597 0.007662 -0.019946 1.83774 1.95657 21.70665 0.000259 -0.008182 -0.007631 5.53199 1.16103 19.97516 -0.000597 0.007662 -0.019946 5.44297 6.90686 21.70665 0.000259 -0.008182 -0.007631 2.67790 5.65255 23.47878 0.010982 -0.002177 -0.013624 2.47751 3.14635 18.90366 -0.012103 -0.001161 -0.005826 6.28314 0.70226 23.47878 0.010982 -0.002177 -0.013624 6.08275 8.09664 18.90366 -0.012103 -0.001161 -0.005826 0.03621 -0.46851 23.85927 -0.015203 -0.006710 0.006287 0.48376 7.98474 18.91716 0.000450 -0.008580 0.005341 3.64145 4.48178 23.85927 -0.015203 -0.006710 0.006287 4.08899 3.03445 18.91716 0.000450 -0.008580 0.005341 ----------------------------------------------------------------------------------- total drift: -0.003829 0.052548 0.009570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7771234649 eV energy without entropy= -504.7771232289 energy(sigma->0) = -504.77712335 d Force = 0.6106838E-03[ 0.393E-03, 0.828E-03] d Energy = 0.6158128E-03-0.513E-05 d Force = 0.1449743E+01[ 0.145E+01, 0.145E+01] d Ewald = 0.1449744E+01-0.132E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000616 1 .order -0.000611 -0.000828 -0.000393 (g-gl).g = 0.140E-02 g.g = 0.422E-02 gl.gl = 0.478E-02 g(Force) = 0.422E-02 g(Stress)= 0.000E+00 ortho = 0.611E-03 gamma = 0.29210 trial = 0.18824 opt step = 0.35847 (harmonic = 0.35847) maximal distance =0.00096067 next E = -504.777296 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1771756E-03 (-0.3304432E-02) number of electron 320.0000011 magnetization augmentation part 24.2907649 magnetization free energy = -0.499472151414E+03 energy without entropy= -0.499472151170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7215584E-04 (-0.8982184E-04) number of electron 320.0000011 magnetization augmentation part 24.2909062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 1.2301 free energy = -0.499472223570E+03 energy without entropy= -0.499472223335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1037455E-04 (-0.2654322E-05) number of electron 320.0000011 magnetization augmentation part 24.2910289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 1.0039 1.9611 free energy = -0.499472213196E+03 energy without entropy= -0.499472212965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1604356E-05 (-0.1243313E-05) number of electron 320.0000011 magnetization augmentation part 24.2910289 magnetization free energy = -0.499472211591E+03 energy without entropy= -0.499472211367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6183 2 -41.6183 3 -44.6125 4 -44.6125 5-100.0719 6 -95.9912 7-100.0719 8 -95.9912 9 -79.8528 10 -75.6581 11 -79.8528 12 -75.6581 13 -80.1693 14 -75.2547 15 -80.1693 16 -75.2547 17 -79.3989 18 -76.1402 19 -79.3989 20 -76.1402 21 -79.7492 22 -75.8925 23 -79.7492 24 -75.8925 25 -78.5399 26 -77.0542 27 -78.5399 28 -77.0542 29 -78.4021 30 -76.6226 31 -78.4021 32 -76.6226 33 -77.5340 34 -77.2627 35 -77.5340 36 -77.2627 37 -80.7341 38 -80.7715 39 -80.7341 40 -80.7715 41 -80.6912 42 -80.5634 43 -80.6912 44 -80.5634 45 -81.6727 46 -79.8929 47 -81.6727 48 -79.8929 49 -42.4715 50 -39.3478 51 -42.4715 52 -39.3478 53 -42.3248 54 -40.4611 55 -42.3248 56 -40.4611 57 -42.2716 58 -39.8367 59 -42.2716 60 -39.8367 61 -41.8749 62 -39.7337 63 -41.8749 64 -39.7337 65 -41.3540 66 -39.6750 67 -41.3540 68 -39.6750 69 -40.0067 70 -40.9699 71 -40.0067 72 -40.9699 73 -43.7393 74 -44.1977 75 -43.7393 76 -44.1977 77 -44.0998 78 -44.1759 79 -44.0998 80 -44.1759 81 -43.9992 82 -44.0835 83 -43.9992 84 -44.0835 85 -43.4365 86 -44.0480 87 -43.4365 88 -44.0480 89 -45.5429 90 -43.2810 91 -45.5429 92 -43.2810 93 -45.4951 94 -43.2377 95 -45.4951 96 -43.2377 E-fermi : -1.7084 XC(G=0): -4.2476 alpha+bet : -3.1374 Fermi energy: -1.7084235717 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5181 2.00000 2 -28.5002 2.00000 3 -26.3767 2.00000 4 -26.3678 2.00000 5 -25.7207 2.00000 6 -25.6293 2.00000 7 -25.5084 2.00000 8 -25.4344 2.00000 9 -25.4175 2.00000 10 -25.1893 2.00000 11 -25.0627 2.00000 12 -25.0205 2.00000 13 -24.6130 2.00000 14 -24.6049 2.00000 15 -24.3970 2.00000 16 -24.3858 2.00000 17 -24.3748 2.00000 18 -24.3633 2.00000 19 -24.3109 2.00000 20 -24.3014 2.00000 21 -24.1350 2.00000 22 -24.0304 2.00000 23 -23.3033 2.00000 24 -23.2798 2.00000 25 -23.1290 2.00000 26 -23.1270 2.00000 27 -22.1546 2.00000 28 -22.1542 2.00000 29 -21.7974 2.00000 30 -21.7904 2.00000 31 -21.5849 2.00000 32 -21.5015 2.00000 33 -21.2802 2.00000 34 -21.1735 2.00000 35 -20.3344 2.00000 36 -20.2714 2.00000 37 -20.2428 2.00000 38 -20.2128 2.00000 39 -20.0685 2.00000 40 -19.9965 2.00000 41 -14.8369 2.00000 42 -14.4396 2.00000 43 -14.2458 2.00000 44 -14.2223 2.00000 45 -13.8519 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289238 Edisp (eV): -5.30510 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78535.12122 78886.60398-85426.77118 -402.73454 390.08005 325.07604 Hartree 83302.80193 83626.01045-77672.82178 -201.26600 190.64821 187.49457 E(xc) -1470.55335 -1470.14231 -1473.74094 -1.00532 1.04048 0.89187 Local ************************158734.05276 564.02379 -540.95475 -484.27699 n-local -843.00108 -835.81266 -856.78195 -2.88745 0.85633 1.00322 augment 206.82208 209.14886 219.97667 2.56273 -2.59344 -1.73094 Kinetic 6063.47480 6084.03279 6265.63778 41.97726 -39.01906 -29.29491 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72147 -6.47414 -5.85834 0.07688 -0.11600 -0.01031 ------------------------------------------------------------------------------------- Total 3.10894 0.58889 -3.56833 0.74735 -0.05819 -0.84746 in kB 2.68364 0.50833 -3.08019 0.64511 -0.05023 -0.73153 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.332E+01 0.990E+00 0.145E+03 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-.535E-03 -.205E+02 0.518E+02 -.244E+03 0.225E+02 -.574E+02 0.250E+03 -.207E+01 0.564E+01 -.596E+01 0.909E-04 -.811E-04 -.243E-03 -.333E+02 0.211E+02 -.580E+01 0.397E+02 -.237E+02 0.189E+01 -.636E+01 0.259E+01 0.388E+01 0.190E-03 -.794E-04 -.460E-03 -.205E+02 0.518E+02 -.244E+03 0.225E+02 -.574E+02 0.250E+03 -.207E+01 0.564E+01 -.596E+01 0.909E-04 -.811E-04 -.243E-03 -.333E+02 0.211E+02 -.580E+01 0.397E+02 -.237E+02 0.189E+01 -.636E+01 0.259E+01 0.388E+01 0.190E-03 -.794E-04 -.460E-03 ----------------------------------------------------------------------------------------------- -.819E+01 0.446E+02 0.142E+03 -.178E-12 -.544E-12 -.206E-11 0.817E+01 -.446E+02 -.142E+03 0.346E-03 -.439E-02 -.327E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21244 -0.11707 15.12023 -0.014123 -0.002906 0.004575 3.39280 4.83322 15.12023 -0.014123 -0.002906 0.004575 6.93120 9.13510 21.22993 0.008146 -0.003378 -0.004614 3.32597 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0.18114 13.88923 0.005112 0.006095 0.004627 1.48844 6.08601 16.54412 0.005777 -0.000829 -0.005258 4.99121 3.84656 13.21183 -0.003401 -0.009004 -0.005828 5.09367 1.13571 16.54412 0.005777 -0.000829 -0.005258 1.38597 8.79686 13.21183 -0.003401 -0.009004 -0.005828 1.43002 7.88484 15.47906 0.007376 -0.001719 0.008687 6.11682 2.00906 13.79809 -0.004871 -0.007111 -0.009044 5.03526 2.93455 15.47906 0.007376 -0.001719 0.008687 2.51158 6.95936 13.79809 -0.004871 -0.007111 -0.009044 0.17534 7.03965 15.16754 0.006132 0.003254 0.001628 0.33819 2.39007 14.43734 -0.010902 -0.001712 0.003575 3.78058 2.08936 15.16754 0.006132 0.003254 0.001628 3.94342 7.34036 14.43734 -0.010902 -0.001712 0.003575 1.10121 1.16477 19.85939 0.003381 0.001597 0.007146 1.22099 6.95556 21.68769 -0.008970 0.006871 -0.008236 4.70644 6.11506 19.85939 0.003381 0.001597 0.007146 4.82623 2.00526 21.68769 -0.008970 0.006871 -0.008236 2.08001 0.04239 20.45648 0.009236 0.009394 -0.004408 2.09355 8.21046 21.58729 -0.008996 -0.008123 -0.020874 5.68524 4.99268 20.45648 0.009236 0.009394 -0.004408 5.69878 3.26017 21.58729 -0.008996 -0.008123 -0.020874 0.94717 4.96710 20.55351 0.005947 -0.002263 0.010297 0.98729 3.20803 21.55967 -0.003080 0.000431 0.000432 4.55240 0.01680 20.55351 0.005947 -0.002263 0.010297 4.59253 8.15832 21.55967 -0.003080 0.000431 0.000432 1.92664 6.11135 19.97485 -0.002311 0.000332 -0.007651 1.83752 1.95655 21.70610 0.001409 0.004305 -0.002451 5.53188 1.16105 19.97485 -0.002311 0.000332 -0.007651 5.44276 6.90685 21.70610 0.001409 0.004305 -0.002451 2.67821 5.65296 23.47881 0.010726 -0.001829 -0.013699 2.47719 3.14643 18.90332 0.010324 0.005400 0.008220 6.28344 0.70266 23.47881 0.010726 -0.001829 -0.013699 6.08242 8.09672 18.90332 0.010324 0.005400 0.008220 0.03517 -0.46897 23.85925 -0.012392 -0.013826 0.014124 0.48374 7.98486 18.91711 0.002989 -0.009172 0.004304 3.64041 4.48132 23.85925 -0.012392 -0.013826 0.014124 4.08897 3.03456 18.91711 0.002989 -0.009172 0.004304 ----------------------------------------------------------------------------------- total drift: -0.022787 0.052199 -0.001957 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7773118782 eV energy without entropy= -504.7773116538 energy(sigma->0) = -504.77731177 d Force = 0.1802852E-03[ 0.494E-05, 0.356E-03] d Energy = 0.1884133E-03-0.813E-05 d Force = 0.1310104E+01[ 0.131E+01, 0.131E+01] d Ewald = 0.1310104E+01-0.708E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3801513E-03 (-0.3234843E-02) number of electron 320.0000012 magnetization augmentation part 24.2910321 magnetization free energy = -0.499472593347E+03 energy without entropy= -0.499472593148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5740252E-04 (-0.7608354E-04) number of electron 320.0000012 magnetization augmentation part 24.2908292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 1.0240 free energy = -0.499472650750E+03 energy without entropy= -0.499472650560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5970644E-05 (-0.2435578E-05) number of electron 320.0000012 magnetization augmentation part 24.2908292 magnetization free energy = -0.499472644779E+03 energy without entropy= -0.499472644596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6194 2 -41.6194 3 -44.6121 4 -44.6121 5-100.0728 6 -95.9922 7-100.0728 8 -95.9922 9 -79.8493 10 -75.6566 11 -79.8493 12 -75.6566 13 -80.1705 14 -75.2589 15 -80.1705 16 -75.2589 17 -79.4019 18 -76.1412 19 -79.4019 20 -76.1412 21 -79.7519 22 -75.8933 23 -79.7519 24 -75.8933 25 -78.5408 26 -77.0561 27 -78.5408 28 -77.0561 29 -78.4041 30 -76.6222 31 -78.4041 32 -76.6222 33 -77.5349 34 -77.2633 35 -77.5349 36 -77.2633 37 -80.7354 38 -80.7712 39 -80.7354 40 -80.7712 41 -80.6894 42 -80.5622 43 -80.6894 44 -80.5622 45 -81.6714 46 -79.8927 47 -81.6714 48 -79.8927 49 -42.4759 50 -39.3512 51 -42.4759 52 -39.3512 53 -42.3231 54 -40.4636 55 -42.3231 56 -40.4636 57 -42.2751 58 -39.8379 59 -42.2751 60 -39.8379 61 -41.8756 62 -39.7336 63 -41.8756 64 -39.7336 65 -41.3541 66 -39.6721 67 -41.3541 68 -39.6721 69 -40.0056 70 -40.9706 71 -40.0056 72 -40.9706 73 -43.7410 74 -44.1955 75 -43.7410 76 -44.1955 77 -44.0998 78 -44.1755 79 -44.0998 80 -44.1755 81 -43.9972 82 -44.0828 83 -43.9972 84 -44.0828 85 -43.4301 86 -44.0455 87 -43.4301 88 -44.0455 89 -45.5441 90 -43.2808 91 -45.5441 92 -43.2808 93 -45.4943 94 -43.2350 95 -45.4943 96 -43.2350 E-fermi : -1.7089 XC(G=0): -4.2456 alpha+bet : -3.1374 Fermi energy: -1.7088612455 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5209 2.00000 2 -28.5031 2.00000 3 -26.3763 2.00000 4 -26.3675 2.00000 5 -25.7200 2.00000 6 -25.6282 2.00000 7 -25.5084 2.00000 8 -25.4341 2.00000 9 -25.4160 2.00000 10 -25.1876 2.00000 11 -25.0613 2.00000 12 -25.0189 2.00000 13 -24.6135 2.00000 14 -24.6054 2.00000 15 -24.3990 2.00000 16 -24.3846 2.00000 17 -24.3767 2.00000 18 -24.3627 2.00000 19 -24.3133 2.00000 20 -24.3043 2.00000 21 -24.1377 2.00000 22 -24.0320 2.00000 23 -23.3047 2.00000 24 -23.2811 2.00000 25 -23.1310 2.00000 26 -23.1290 2.00000 27 -22.1544 2.00000 28 -22.1539 2.00000 29 -21.7971 2.00000 30 -21.7901 2.00000 31 -21.5872 2.00000 32 -21.5040 2.00000 33 -21.2804 2.00000 34 -21.1737 2.00000 35 -20.3369 2.00000 36 -20.2757 2.00000 37 -20.2418 2.00000 38 -20.2117 2.00000 39 -20.0720 2.00000 40 -19.9983 2.00000 41 -14.8366 2.00000 42 -14.4396 2.00000 43 -14.2454 2.00000 44 -14.2220 2.00000 45 -13.8508 2.00000 46 -13.7268 2.00000 47 -13.4579 2.00000 48 -13.1371 2.00000 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-3.7636 2.00000 151 -3.6602 2.00000 152 -3.6440 2.00000 153 -3.5247 2.00000 154 -3.4036 2.00000 155 -2.4256 2.00000 156 -2.3655 2.00000 157 -2.2142 2.00000 158 -2.1109 2.00000 159 -1.9049 2.00000 160 -1.8785 2.00000 161 -1.5440 0.00000 162 -0.3555 0.00000 163 -0.0204 0.00000 164 0.3416 0.00000 165 1.0457 0.00000 166 1.2355 0.00000 167 1.4532 0.00000 168 1.8395 0.00000 169 1.9231 0.00000 170 1.9730 0.00000 171 1.9827 0.00000 172 2.1897 0.00000 173 2.4418 0.00000 174 2.5174 0.00000 175 2.6873 0.00000 176 2.7546 0.00000 177 2.8349 0.00000 178 2.9479 0.00000 179 2.9776 0.00000 180 2.9949 0.00000 181 3.0153 0.00000 182 3.1496 0.00000 183 3.1670 0.00000 184 3.2627 0.00000 185 3.3149 0.00000 186 3.4864 0.00000 187 3.5702 0.00000 188 3.7209 0.00000 189 3.7452 0.00000 190 3.7548 0.00000 191 3.8122 0.00000 192 3.9386 0.00000 193 4.0912 0.00000 194 4.1119 0.00000 195 4.1736 0.00000 196 4.1968 0.00000 197 4.2906 0.00000 198 4.4620 0.00000 199 4.4806 0.00000 200 4.6275 0.00000 201 4.7137 0.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289240 Edisp (eV): -5.30508 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78534.24185 78887.30415-85426.27731 -402.31091 390.26240 324.93634 Hartree 83302.63273 83626.21076-77672.62052 -201.03681 190.60088 187.45980 E(xc) -1470.55745 -1470.14358 -1473.74255 -1.00443 1.04172 0.89148 Local ************************158733.38450 563.41674 -540.98721 -484.13315 n-local -843.01765 -835.77232 -856.75230 -2.88305 0.85002 1.00090 augment 206.82451 209.14676 219.97964 2.55705 -2.59970 -1.73039 Kinetic 6063.58869 6083.97742 6265.64405 41.88701 -39.09805 -29.28495 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72145 -6.47440 -5.85839 0.07761 -0.11549 -0.01029 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-0.007025 -0.018993 5.68532 4.99298 20.45644 0.005959 0.011335 -0.002659 5.69854 3.26004 21.58690 -0.009039 -0.007025 -0.018993 0.94709 4.96688 20.55365 0.010112 0.000255 0.011815 0.98710 3.20817 21.55981 -0.001007 -0.000331 0.000920 4.55232 0.01659 20.55365 0.010112 0.000255 0.011815 4.59233 8.15846 21.55981 -0.001007 -0.000331 0.000920 1.92654 6.11137 19.97454 -0.004007 -0.007364 0.004715 1.83738 1.95659 21.70567 0.001431 0.008304 -0.001035 5.53177 1.16107 19.97454 -0.004007 -0.007364 0.004715 5.44261 6.90689 21.70567 0.001431 0.008304 -0.001035 2.67855 5.65324 23.47869 0.003662 0.002978 -0.010878 2.47706 3.14654 18.90316 0.009510 0.005920 0.008674 6.28378 0.70294 23.47869 0.003662 0.002978 -0.010878 6.08229 8.09684 18.90316 0.009510 0.005920 0.008674 0.03427 -0.46946 23.85938 -0.012174 -0.013359 0.013731 0.48376 7.98484 18.91711 -0.004925 -0.006384 0.008978 3.63950 4.48084 23.85938 -0.012174 -0.013359 0.013731 4.08899 3.03455 18.91711 -0.004925 -0.006384 0.008978 ----------------------------------------------------------------------------------- total drift: -0.025654 0.060211 -0.001970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7777253405 eV energy without entropy= -504.7777251573 energy(sigma->0) = -504.77772525 d Force = 0.4083607E-03[ 0.327E-03, 0.490E-03] d Energy = 0.4134623E-03-0.510E-05 d Force =-0.3146804E+00[-0.315E+00,-0.315E+00] d Ewald =-0.3146806E+00 0.123E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000413 1 .order -0.000408 -0.000490 -0.000327 (g-gl).g = 0.240E-02 g.g = 0.219E-02 gl.gl = 0.422E-02 g(Force) = 0.219E-02 g(Stress)= 0.000E+00 ortho = 0.290E-04 gamma = 0.56745 trial = 0.22229 opt step = 0.66875 (harmonic = 0.66875) maximal distance =0.00161658 next E = -504.778049 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1491370E-03 (-0.1293653E-01) number of electron 320.0000012 magnetization augmentation part 24.2911102 magnetization free energy = -0.499472799887E+03 energy without entropy= -0.499472799745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2127725E-03 (-0.2952870E-03) number of electron 320.0000012 magnetization augmentation part 24.2906675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 1.0392 free energy = -0.499473012659E+03 energy without entropy= -0.499473012531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2612405E-04 (-0.1030182E-04) number of electron 320.0000012 magnetization augmentation part 24.2910727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 1.0935 1.8703 free energy = -0.499472986535E+03 energy without entropy= -0.499472986417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4880971E-05 (-0.5491411E-05) number of electron 320.0000012 magnetization augmentation part 24.2910727 magnetization free energy = -0.499472981654E+03 energy without entropy= -0.499472981549E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6220 2 -41.6220 3 -44.6101 4 -44.6101 5-100.0729 6 -95.9946 7-100.0729 8 -95.9946 9 -79.8446 10 -75.6553 11 -79.8446 12 -75.6553 13 -80.1721 14 -75.2674 15 -80.1721 16 -75.2674 17 -79.4082 18 -76.1462 19 -79.4082 20 -76.1462 21 -79.7540 22 -75.8926 23 -79.7540 24 -75.8926 25 -78.5430 26 -77.0605 27 -78.5430 28 -77.0605 29 -78.4076 30 -76.6220 31 -78.4076 32 -76.6220 33 -77.5371 34 -77.2638 35 -77.5371 36 -77.2638 37 -80.7361 38 -80.7691 39 -80.7361 40 -80.7691 41 -80.6848 42 -80.5587 43 -80.6848 44 -80.5587 45 -81.6679 46 -79.8916 47 -81.6679 48 -79.8916 49 -42.4831 50 -39.3578 51 -42.4831 52 -39.3578 53 -42.3202 54 -40.4692 55 -42.3202 56 -40.4692 57 -42.2810 58 -39.8395 59 -42.2810 60 -39.8395 61 -41.8797 62 -39.7326 63 -41.8797 64 -39.7326 65 -41.3546 66 -39.6668 67 -41.3546 68 -39.6668 69 -40.0057 70 -40.9725 71 -40.0057 72 -40.9725 73 -43.7425 74 -44.1902 75 -43.7425 76 -44.1902 77 -44.1001 78 -44.1739 79 -44.1001 80 -44.1739 81 -43.9924 82 -44.0800 83 -43.9924 84 -44.0800 85 -43.4176 86 -44.0393 87 -43.4176 88 -44.0393 89 -45.5446 90 -43.2788 91 -45.5446 92 -43.2788 93 -45.4901 94 -43.2301 95 -45.4901 96 -43.2301 E-fermi : -1.7093 XC(G=0): -4.2458 alpha+bet : -3.1374 Fermi energy: -1.7092582698 k-point 1 : 0.0000 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----------------------------------------------------------------------------------- total drift: -0.005235 0.047589 -0.026532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7780213271 eV energy without entropy= -504.7780212223 energy(sigma->0) = -504.77802127 d Force = 0.2775017E-03[-0.102E-03, 0.657E-03] d Energy = 0.2959866E-03-0.185E-04 d Force =-0.6314699E+00[-0.631E+00,-0.632E+00] d Ewald =-0.6314697E+00-0.148E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2203938E-03 (-0.2418516E-02) number of electron 320.0000012 magnetization augmentation part 24.2913517 magnetization free energy = -0.499473206929E+03 energy without entropy= -0.499473206831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3924358E-04 (-0.5494332E-04) number of electron 320.0000012 magnetization augmentation part 24.2913550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 1.0512 free energy = -0.499473246172E+03 energy without entropy= -0.499473246081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4342422E-05 (-0.2004275E-05) number of electron 320.0000012 magnetization augmentation part 24.2913550 magnetization free energy = -0.499473241830E+03 energy without entropy= -0.499473241739E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6226 2 -41.6226 3 -44.6101 4 -44.6101 5-100.0731 6 -95.9957 7-100.0731 8 -95.9957 9 -79.8411 10 -75.6563 11 -79.8411 12 -75.6563 13 -80.1729 14 -75.2660 15 -80.1729 16 -75.2660 17 -79.4053 18 -76.1439 19 -79.4053 20 -76.1439 21 -79.7584 22 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-0.013198 5.68555 4.99393 20.45632 -0.000217 0.014984 0.001260 5.69776 3.25965 21.58569 -0.009679 -0.004074 -0.013198 0.94699 4.96630 20.55415 0.016657 0.005340 0.013665 0.98656 3.20857 21.56025 0.000302 -0.001499 0.000063 4.55222 0.01601 20.55415 0.016657 0.005340 0.013665 4.59179 8.15886 21.56025 0.000302 -0.001499 0.000063 1.92617 6.11126 19.97385 -0.008580 -0.022954 0.029300 1.83698 1.95682 21.70444 0.000789 0.009830 -0.000247 5.53141 1.16096 19.97385 -0.008580 -0.022954 0.029300 5.44221 6.90711 21.70444 0.000789 0.009830 -0.000247 2.67946 5.65414 23.47831 -0.006130 0.009940 -0.007598 2.47673 3.14693 18.90277 0.000335 0.005605 0.004938 6.28469 0.70384 23.47831 -0.006130 0.009940 -0.007598 6.08197 8.09723 18.90277 0.000335 0.005605 0.004938 0.03157 -0.47095 23.85985 -0.012726 -0.010432 0.010481 0.48366 7.98481 18.91726 -0.021745 -0.001211 0.016566 3.63681 4.47935 23.85985 -0.012726 -0.010432 0.010481 4.08890 3.03451 18.91726 -0.021745 -0.001211 0.016566 ----------------------------------------------------------------------------------- total drift: 0.005249 0.063427 -0.006083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7783362349 eV energy without entropy= -504.7783361443 energy(sigma->0) = -504.77833619 d Force = 0.3141592E-03[ 0.275E-03, 0.354E-03] d Energy = 0.3149078E-03-0.749E-06 d Force =-0.1231777E+01[-0.123E+01,-0.123E+01] d Ewald =-0.1231777E+01 0.749E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000315 1 .order -0.000314 -0.000354 -0.000275 (g-gl).g = 0.293E-02 g.g = 0.276E-02 gl.gl = 0.219E-02 g(Force) = 0.276E-02 g(Stress)= 0.000E+00 ortho =-0.228E-03 gamma = 1.34037 trial = 0.14436 opt step = 0.57743 (harmonic = 0.64635) maximal distance =0.00183720 next E = -504.778813 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1238169E-03 (-0.2161176E-01) number of electron 320.0000012 magnetization augmentation part 24.2920823 magnetization free energy = -0.499473122355E+03 energy without entropy= -0.499473122265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3113694E-03 (-0.4597994E-03) number of electron 320.0000012 magnetization augmentation part 24.2921818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 free energy = -0.499473433725E+03 energy without entropy= -0.499473433644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3920360E-04 (-0.1791121E-04) number of electron 320.0000012 magnetization augmentation part 24.2921949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 0.9794 1.6210 free energy = -0.499473394521E+03 energy without entropy= -0.499473394439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6478378E-05 (-0.5591539E-05) number of electron 320.0000012 magnetization augmentation part 24.2921949 magnetization free energy = -0.499473388043E+03 energy without entropy= -0.499473387960E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6223 2 -41.6223 3 -44.6130 4 -44.6130 5-100.0725 6 -95.9961 7-100.0725 8 -95.9961 9 -79.8371 10 -75.6593 11 -79.8371 12 -75.6593 13 -80.1752 14 -75.2592 15 -80.1752 16 -75.2592 17 -79.3976 18 -76.1383 19 -79.3976 20 -76.1383 21 -79.7645 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289228 Edisp (eV): -5.30526 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78538.08595 78894.06974-85431.33319 -398.54763 391.12836 324.72284 Hartree 83306.83185 83631.82123-77677.00023 -199.73745 190.28750 187.25324 E(xc) -1470.58654 -1470.15951 -1473.76544 -0.99957 1.04691 0.88895 Local ************************158742.63177 558.89169 -541.10458 -483.77062 n-local -843.05966 -835.81618 -856.78367 -2.81055 0.84935 1.01590 augment 206.84388 209.13348 220.00362 2.52145 -2.62600 -1.72667 Kinetic 6063.82490 6083.78304 6265.99472 41.22056 -39.48057 -29.23635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71959 -6.47402 -5.85714 0.08064 -0.11234 -0.01026 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----------------------------------------------------------------------------------- total drift: 0.017352 0.042982 0.000095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7786432842 eV energy without entropy= -504.7786432018 energy(sigma->0) = -504.77864324 d Force = 0.3045144E-03[-0.215E-03, 0.824E-03] d Energy = 0.3070493E-03-0.253E-05 d Force =-0.3690606E+01[-0.369E+01,-0.369E+01] d Ewald =-0.3690605E+01-0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1018831E-03 (-0.5121778E-02) number of electron 320.0000012 magnetization augmentation part 24.2921196 magnetization free energy = -0.499473496404E+03 energy without entropy= -0.499473496327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9260529E-04 (-0.1049517E-03) number of electron 320.0000012 magnetization augmentation part 24.2923502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 1.0770 free energy = -0.499473589010E+03 energy without entropy= -0.499473588935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6615388E-05 (-0.2193638E-05) number of electron 320.0000012 magnetization augmentation part 24.2923502 magnetization free energy = -0.499473582394E+03 energy without entropy= -0.499473582320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6222 2 -41.6222 3 -44.6141 4 -44.6141 5-100.0724 6 -95.9963 7-100.0724 8 -95.9963 9 -79.8387 10 -75.6590 11 -79.8387 12 -75.6590 13 -80.1738 14 -75.2623 15 -80.1738 16 -75.2623 17 -79.3976 18 -76.1354 19 -79.3976 20 -76.1354 21 -79.7640 22 -75.9102 23 -79.7640 24 -75.9102 25 -78.5394 26 -77.0630 27 -78.5394 28 -77.0630 29 -78.4109 30 -76.6144 31 -78.4109 32 -76.6144 33 -77.5382 34 -77.2678 35 -77.5382 36 -77.2678 37 -80.7391 38 -80.7696 39 -80.7391 40 -80.7696 41 -80.6882 42 -80.5579 43 -80.6882 44 -80.5579 45 -81.6651 46 -79.8947 47 -81.6651 48 -79.8947 49 -42.4742 50 -39.3591 51 -42.4742 52 -39.3591 53 -42.3177 54 -40.4684 55 -42.3177 56 -40.4684 57 -42.2855 58 -39.8264 59 -42.2855 60 -39.8264 61 -41.8847 62 -39.7220 63 -41.8847 64 -39.7220 65 -41.3584 66 -39.6698 67 -41.3584 68 -39.6698 69 -40.0152 70 -40.9797 71 -40.0152 72 -40.9797 73 -43.7404 74 -44.1980 75 -43.7404 76 -44.1980 77 -44.1068 78 -44.1721 79 -44.1068 80 -44.1721 81 -44.0015 82 -44.0865 83 -44.0015 84 -44.0865 85 -43.4313 86 -44.0452 87 -43.4313 88 -44.0452 89 -45.5338 90 -43.2858 91 -45.5338 92 -43.2858 93 -45.4844 94 -43.2409 95 -45.4844 96 -43.2409 E-fermi : -1.7099 XC(G=0): -4.2353 alpha+bet : -3.1374 Fermi energy: -1.7099263669 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289228 Edisp (eV): -5.30545 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78539.37707 78896.20845-85433.18466 -398.85352 391.27154 324.62290 Hartree 83308.28879 83633.58380-77678.68089 -199.80687 190.25432 187.24993 E(xc) -1470.58781 -1470.15855 -1473.76585 -0.99947 1.04761 0.88844 Local ************************158746.18017 559.22924 -541.17803 -483.70750 n-local -843.07564 -835.82096 -856.80213 -2.81982 0.86583 1.01396 augment 206.84503 209.12937 220.00361 2.51753 -2.62813 -1.72494 Kinetic 6063.85175 6083.71066 6266.04430 41.16949 -39.53950 -29.22073 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71964 -6.47419 -5.85659 0.08011 -0.11157 -0.01041 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0.569E-03 -.197E+02 0.521E+02 -.244E+03 0.217E+02 -.577E+02 0.250E+03 -.199E+01 0.566E+01 -.595E+01 -.816E-04 0.977E-04 -.461E-03 -.334E+02 0.213E+02 -.605E+01 0.397E+02 -.239E+02 0.216E+01 -.636E+01 0.262E+01 0.385E+01 -.120E-03 -.442E-03 0.558E-03 -.197E+02 0.521E+02 -.244E+03 0.217E+02 -.577E+02 0.250E+03 -.199E+01 0.566E+01 -.595E+01 -.816E-04 0.977E-04 -.461E-03 -.334E+02 0.213E+02 -.605E+01 0.397E+02 -.239E+02 0.216E+01 -.636E+01 0.262E+01 0.385E+01 -.120E-03 -.442E-03 0.558E-03 ----------------------------------------------------------------------------------------------- -.632E+01 0.456E+02 0.143E+03 -.249E-12 -.657E-12 0.459E-12 0.639E+01 -.455E+02 -.143E+03 -.695E-01 -.398E-01 -.714E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21285 -0.11748 15.12076 0.017960 -0.002740 0.001814 3.39238 4.83281 15.12076 0.017960 -0.002740 0.001814 6.93164 9.13486 21.22894 -0.000844 0.007704 0.003983 3.32641 4.18456 21.22894 -0.000844 0.007704 0.003983 3.24364 8.18796 19.01183 0.026740 0.016564 -0.029466 3.83193 1.51412 12.62212 -0.020468 -0.032245 0.010514 6.84888 3.23766 19.01183 0.026740 0.016564 -0.029466 0.22669 6.46441 12.62212 -0.020468 -0.032245 0.010514 0.87703 2.44022 18.79281 0.012225 -0.032729 0.001944 6.34181 7.40655 12.30980 -0.001973 0.011591 -0.013824 4.48227 7.39051 18.79281 0.012225 -0.032729 0.001944 2.73658 2.45625 12.30980 -0.001973 0.011591 -0.013824 3.33142 8.74337 20.47891 -0.038841 -0.002938 0.025478 3.90820 0.35940 11.76202 0.017612 0.018773 -0.003098 6.93666 3.79307 20.47891 -0.038841 -0.002938 0.025478 0.30296 5.30970 11.76202 0.017612 0.018773 -0.003098 3.12269 9.32904 18.13336 -0.038302 0.000242 0.005847 3.58849 0.98992 14.09096 0.009241 0.005110 0.019546 6.72793 4.37874 18.13336 -0.038302 0.000242 0.005847 -0.01674 5.94021 14.09096 0.009241 0.005110 0.019546 2.07327 7.27870 18.96317 0.010416 0.022131 -0.010982 5.13566 2.27777 12.69816 0.009113 -0.004617 -0.008259 5.67851 2.32841 18.96317 0.010416 0.022131 -0.010982 1.53043 7.22806 12.69816 0.009113 -0.004617 -0.008259 1.14651 0.61120 16.55276 0.005977 0.005183 0.001082 5.42963 8.79338 14.21044 -0.000324 -0.001725 0.009270 4.75175 5.56150 16.55276 0.005977 0.005183 0.001082 1.82440 3.84309 14.21044 -0.000324 -0.001725 0.009270 1.86826 5.17419 16.63330 0.011951 -0.003580 0.005044 4.88541 4.61949 13.84152 -0.000728 -0.007982 -0.000091 5.47350 0.22390 16.63330 0.011951 -0.003580 0.005044 1.28017 9.56979 13.84152 -0.000728 -0.007982 -0.000091 0.53397 7.73115 15.86180 0.003651 -0.003169 0.002393 6.71645 1.90625 14.64495 -0.020187 -0.001791 -0.018103 4.13921 2.78086 15.86180 0.003651 -0.003169 0.002393 3.11122 6.85654 14.64495 -0.020187 -0.001791 -0.018103 1.25934 0.57274 20.65628 -0.003809 0.000535 -0.002755 1.24762 7.89474 22.01367 0.001438 0.002378 -0.004645 4.86457 5.52303 20.65628 -0.003809 0.000535 -0.002755 4.85285 2.94444 22.01367 0.001438 0.002378 -0.004645 1.75535 5.51006 20.78394 0.004983 0.000279 0.000499 1.83298 2.90743 21.98387 0.010701 0.015989 0.002081 5.36059 0.55976 20.78394 0.004983 0.000279 0.000499 5.43822 7.85773 21.98387 0.010701 0.015989 0.002081 3.42752 5.11991 23.16031 -0.001086 -0.005972 0.006436 3.29587 3.36728 19.40460 0.003993 0.012700 0.011475 7.03275 0.16962 23.16031 -0.001086 -0.005972 0.006436 6.90110 8.31757 19.40460 0.003993 0.012700 0.011475 0.94700 1.33960 17.16736 -0.001296 -0.004726 -0.004507 5.76269 8.26121 13.37520 0.002054 -0.002433 -0.005217 4.55223 6.28990 17.16736 -0.001296 -0.004726 -0.004507 2.15746 3.31092 13.37520 0.002054 -0.002433 -0.005217 1.85289 0.08333 16.97256 0.009168 0.005694 0.000559 4.74302 9.44848 13.91652 -0.003724 0.002868 -0.002187 5.45812 5.03362 16.97256 0.009168 0.005694 0.000559 1.13779 4.49819 13.91652 -0.003724 0.002868 -0.002187 1.14826 4.60199 16.30807 -0.006793 -0.009300 -0.006071 5.74383 5.13192 13.89008 -0.000698 0.001164 -0.001260 4.75350 9.55229 16.30807 -0.006793 -0.009300 -0.006071 2.13859 0.18163 13.89008 -0.000698 0.001164 -0.001260 1.48940 6.08205 16.54491 -0.000558 -0.001537 -0.004034 4.99154 3.84597 13.21254 0.000047 0.019758 0.013573 5.09463 1.13176 16.54491 -0.000558 -0.001537 -0.004034 1.38631 8.79626 13.21254 0.000047 0.019758 0.013573 1.43170 7.88292 15.48266 0.007639 -0.000258 0.002473 6.11653 2.00793 13.79800 0.009476 -0.005353 0.020354 5.03694 2.93262 15.48266 0.007639 -0.000258 0.002473 2.51130 6.95823 13.79800 0.009476 -0.005353 0.020354 0.17589 7.04013 15.16831 0.008247 -0.002084 -0.002006 0.33694 2.39058 14.43832 0.002532 -0.000585 0.004257 3.78113 2.08984 15.16831 0.008247 -0.002084 -0.002006 3.94218 7.34088 14.43832 0.002532 -0.000585 0.004257 1.10139 1.16665 19.85913 -0.000555 0.012262 0.000133 1.21862 6.95611 21.68538 -0.012793 -0.012395 -0.003892 4.70662 6.11694 19.85913 -0.000555 0.012262 0.000133 4.82386 2.00582 21.68538 -0.012793 -0.012395 -0.003892 2.08061 0.04539 20.45621 0.008134 0.008220 0.000358 2.09117 8.20929 21.58366 -0.005122 0.000671 -0.008442 5.68585 4.99569 20.45621 0.008134 0.008220 0.000358 5.69640 3.25899 21.58366 -0.005122 0.000671 -0.008442 0.94737 4.96570 20.55525 0.003825 0.002171 0.004900 0.98581 3.20906 21.56081 -0.009292 -0.000607 -0.007472 4.55261 0.01540 20.55525 0.003825 0.002171 0.004900 4.59105 8.15936 21.56081 -0.009292 -0.000607 -0.007472 1.92541 6.11040 19.97385 -0.007890 -0.010487 0.009460 1.83645 1.95737 21.70276 -0.000339 -0.011951 -0.007070 5.53065 1.16010 19.97385 -0.007890 -0.010487 0.009460 5.44169 6.90766 21.70276 -0.000339 -0.011951 -0.007070 2.68054 5.65564 23.47752 0.010601 -0.000660 -0.015880 2.47623 3.14762 18.90235 -0.012362 0.003242 -0.005295 6.28577 0.70535 23.47752 0.010601 -0.000660 -0.015880 6.08147 8.09792 18.90235 -0.012362 0.003242 -0.005295 0.02754 -0.47326 23.86080 -0.013509 -0.003919 0.001963 0.48285 7.98471 18.91798 -0.006226 -0.009451 -0.000879 3.63277 4.47704 23.86080 -0.013509 -0.003919 0.001963 4.08808 3.03442 18.91798 -0.006226 -0.009451 -0.000879 ----------------------------------------------------------------------------------- total drift: 0.003966 0.032312 -0.002418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7790372273 eV energy without entropy= -504.7790371534 energy(sigma->0) = -504.77903719 d Force = 0.3843894E-03[ 0.291E-03, 0.478E-03] d Energy = 0.3939432E-03-0.955E-05 d Force =-0.1578301E+01[-0.158E+01,-0.158E+01] d Ewald =-0.1578302E+01 0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000394 1 .order -0.000384 -0.000478 -0.000291 (g-gl).g = 0.266E-02 g.g = 0.268E-02 gl.gl = 0.276E-02 g(Force) = 0.268E-02 g(Stress)= 0.000E+00 ortho =-0.496E-03 gamma = 0.96454 trial = 0.21686 opt step = 0.55557 (harmonic = 0.55557) maximal distance =0.00173988 next E = -504.779255 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3139115E-03 (-0.1238129E-01) number of electron 320.0000012 magnetization augmentation part 24.2920785 magnetization free energy = -0.499473275098E+03 energy without entropy= -0.499473275032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2134169E-03 (-0.2455533E-03) number of electron 320.0000012 magnetization augmentation part 24.2924407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 1.0629 free energy = -0.499473488515E+03 energy without entropy= -0.499473488454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1563272E-04 (-0.5181695E-05) number of electron 320.0000012 magnetization augmentation part 24.2922671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 1.0135 2.0245 free energy = -0.499473472882E+03 energy without entropy= -0.499473472823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7968411E-06 (-0.3563635E-05) number of electron 320.0000012 magnetization augmentation part 24.2922671 magnetization free energy = -0.499473472086E+03 energy without entropy= -0.499473472028E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6225 2 -41.6225 3 -44.6156 4 -44.6156 5-100.0730 6 -95.9970 7-100.0730 8 -95.9970 9 -79.8434 10 -75.6609 11 -79.8434 12 -75.6609 13 -80.1709 14 -75.2675 15 -80.1709 16 -75.2675 17 -79.3984 18 -76.1333 19 -79.3984 20 -76.1333 21 -79.7602 22 -75.9068 23 -79.7602 24 -75.9068 25 -78.5402 26 -77.0638 27 -78.5402 28 -77.0638 29 -78.4111 30 -76.6118 31 -78.4111 32 -76.6118 33 -77.5389 34 -77.2695 35 -77.5389 36 -77.2695 37 -80.7391 38 -80.7678 39 -80.7391 40 -80.7678 41 -80.6911 42 -80.5575 43 -80.6911 44 -80.5575 45 -81.6638 46 -79.8955 47 -81.6638 48 -79.8955 49 -42.4706 50 -39.3575 51 -42.4706 52 -39.3575 53 -42.3209 54 -40.4664 55 -42.3209 56 -40.4664 57 -42.2785 58 -39.8183 59 -42.2785 60 -39.8183 61 -41.8895 62 -39.7201 63 -41.8895 64 -39.7201 65 -41.3598 66 -39.6757 67 -41.3598 68 -39.6757 69 -40.0209 70 -40.9805 71 -40.0209 72 -40.9805 73 -43.7371 74 -44.1978 75 -43.7371 76 -44.1978 77 -44.1094 78 -44.1699 79 -44.1094 80 -44.1699 81 -44.0076 82 -44.0854 83 -44.0076 84 -44.0854 85 -43.4426 86 -44.0434 87 -43.4426 88 -44.0434 89 -45.5311 90 -43.2831 91 -45.5311 92 -43.2831 93 -45.4816 94 -43.2485 95 -45.4816 96 -43.2485 E-fermi : -1.7106 XC(G=0): -4.2339 alpha+bet : -3.1374 Fermi energy: -1.7105761555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5205 2.00000 2 -28.5025 2.00000 3 -26.3655 2.00000 4 -26.3565 2.00000 5 -25.7235 2.00000 6 -25.6326 2.00000 7 -25.5135 2.00000 8 -25.4389 2.00000 9 -25.4183 2.00000 10 -25.1907 2.00000 11 -25.0630 2.00000 12 -25.0205 2.00000 13 -24.6167 2.00000 14 -24.6087 2.00000 15 -24.4064 2.00000 16 -24.3843 2.00000 17 -24.3830 2.00000 18 -24.3604 2.00000 19 -24.3158 2.00000 20 -24.3065 2.00000 21 -24.1401 2.00000 22 -24.0351 2.00000 23 -23.3030 2.00000 24 -23.2789 2.00000 25 -23.1387 2.00000 26 -23.1362 2.00000 27 -22.1624 2.00000 28 -22.1615 2.00000 29 -21.8032 2.00000 30 -21.7962 2.00000 31 -21.5934 2.00000 32 -21.5110 2.00000 33 -21.2675 2.00000 34 -21.1590 2.00000 35 -20.3462 2.00000 36 -20.2864 2.00000 37 -20.2547 2.00000 38 -20.2220 2.00000 39 -20.0657 2.00000 40 -19.9916 2.00000 41 -14.8393 2.00000 42 -14.4400 2.00000 43 -14.2312 2.00000 44 -14.2076 2.00000 45 -13.8565 2.00000 46 -13.7302 2.00000 47 -13.4615 2.00000 48 -13.1375 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289234 Edisp (eV): -5.30576 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78541.39207 78899.54622-85436.07452 -399.32866 391.49504 324.46585 Hartree 83310.55008 83636.33274-77681.28187 -199.93801 190.20562 187.23437 E(xc) -1470.58964 -1470.15683 -1473.76654 -0.99970 1.04868 0.88730 Local ************************158751.68594 559.77382 -541.29496 -483.59722 n-local -843.08265 -835.82055 -856.83387 -2.82445 0.89048 1.01070 augment 206.84608 209.12188 220.00293 2.51143 -2.63164 -1.72240 Kinetic 6063.90136 6083.60199 6266.12857 41.09059 -39.63501 -29.19499 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71970 -6.47445 -5.85574 0.07928 -0.11037 -0.01064 ------------------------------------------------------------------------------------- Total 3.00960 0.70401 -3.25647 0.36430 -0.03216 -0.92703 in kB 2.59789 0.60770 -2.81099 0.31446 -0.02776 -0.80021 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.309E+01 0.991E+00 0.145E+03 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21.22875 -0.001434 0.009680 0.005188 3.24332 8.18784 19.01187 -0.004567 0.019046 -0.016698 3.83234 1.51417 12.62171 -0.015539 -0.008835 0.039606 6.84855 3.23755 19.01187 -0.004567 0.019046 -0.016698 0.22710 6.46447 12.62171 -0.015539 -0.008835 0.039606 0.87685 2.44077 18.79324 0.024197 -0.044287 -0.007137 6.34215 7.40674 12.30981 -0.003182 0.009395 -0.017037 4.48208 7.39106 18.79324 0.024197 -0.044287 -0.007137 2.73692 2.45644 12.30981 -0.003182 0.009395 -0.017037 3.33069 8.74321 20.47945 -0.037547 -0.008446 0.015842 3.90858 0.35956 11.76209 0.019041 0.006773 -0.018430 6.93592 3.79291 20.47945 -0.037547 -0.008446 0.015842 0.30334 5.30986 11.76209 0.019041 0.006773 -0.018430 3.12258 9.32935 18.13383 -0.037948 -0.006569 0.005873 3.58882 0.99006 14.09089 0.008789 0.001670 0.009815 6.72781 4.37905 18.13383 -0.037948 -0.006569 0.005873 -0.01641 5.94035 14.09089 0.008789 0.001670 0.009815 2.07270 7.27802 18.96291 0.043684 0.048756 -0.010981 5.13607 2.27822 12.69844 -0.001548 -0.015269 -0.018071 5.67793 2.32772 18.96291 0.043684 0.048756 -0.010981 1.53084 7.22852 12.69844 -0.001548 -0.015269 -0.018071 1.14757 0.61126 16.55250 -0.019874 0.035600 0.011170 5.42996 8.79369 14.21064 -0.005770 -0.003202 -0.001719 4.75281 5.56155 16.55250 -0.019874 0.035600 0.011170 1.82473 3.84339 14.21064 -0.005770 -0.003202 -0.001719 1.86852 5.17332 16.63352 -0.004820 -0.030269 -0.005722 4.88558 4.61953 13.84179 0.014317 0.005586 0.002642 5.47376 0.22303 16.63352 -0.004820 -0.030269 -0.005722 1.28035 9.56982 13.84179 0.014317 0.005586 0.002642 0.53426 7.73057 15.86192 0.002892 0.009979 0.019627 6.71601 1.90610 14.64495 0.002431 -0.001186 -0.000561 4.13950 2.78028 15.86192 0.002892 0.009979 0.019627 3.11078 6.85639 14.64495 0.002431 -0.001186 -0.000561 1.25967 0.57335 20.65641 -0.019048 0.014403 -0.012536 1.24734 7.89454 22.01345 -0.006903 0.003452 -0.003705 4.86491 5.52365 20.65641 -0.019048 0.014403 -0.012536 4.85258 2.94424 22.01345 -0.006903 0.003452 -0.003705 1.75500 5.51054 20.78370 0.011749 -0.021516 0.034913 1.83297 2.90758 21.98300 0.009344 0.013449 0.010192 5.36024 0.56025 20.78370 0.011749 -0.021516 0.034913 5.43820 7.85788 21.98300 0.009344 0.013449 0.010192 3.42787 5.11947 23.16073 -0.008593 -0.004398 0.005738 3.29585 3.36808 19.40403 -0.032833 0.019053 0.023464 7.03310 0.16918 23.16073 -0.008593 -0.004398 0.005738 6.90108 8.31838 19.40403 -0.032833 0.019053 0.023464 0.94671 1.33946 17.16763 0.004642 -0.022590 -0.018804 5.76288 8.26110 13.37520 0.001564 0.000839 0.000951 4.55194 6.28976 17.16763 0.004642 -0.022590 -0.018804 2.15764 3.31081 13.37520 0.001564 0.000839 0.000951 1.85389 0.08404 16.97246 0.020015 -0.002978 0.007346 4.74315 9.44878 13.91645 0.001371 -0.000858 0.001296 5.45913 5.03433 16.97246 0.020015 -0.002978 0.007346 1.13791 4.49849 13.91645 0.001371 -0.000858 0.001296 1.14871 4.60076 16.30654 0.015085 0.009329 0.003909 5.74447 5.13217 13.89030 -0.014857 -0.007081 -0.001515 4.75394 9.55105 16.30654 0.015085 0.009329 0.003909 2.13923 0.18187 13.89030 -0.014857 -0.007081 -0.001515 1.48972 6.08090 16.54504 -0.006253 0.008682 -0.004381 4.99162 3.84604 13.21287 0.000852 0.017285 0.012024 5.09496 1.13061 16.54504 -0.006253 0.008682 -0.004381 1.38638 8.79633 13.21287 0.000852 0.017285 0.012024 1.43221 7.88241 15.48370 0.011625 -0.000383 -0.001806 6.11667 2.00749 13.79840 -0.000172 -0.001570 0.006307 5.03744 2.93212 15.48370 0.011625 -0.000383 -0.001806 2.51143 6.95779 13.79840 -0.000172 -0.001570 0.006307 0.17626 7.04041 15.16865 0.004621 -0.012472 -0.012499 0.33666 2.39071 14.43866 -0.005593 -0.005700 0.005391 3.78149 2.09012 15.16865 0.004621 -0.012472 -0.012499 3.94189 7.34101 14.43866 -0.005593 -0.005700 0.005391 1.10140 1.16743 19.85895 0.001007 0.004626 0.010976 1.21778 6.95621 21.68473 -0.012942 -0.016353 -0.003233 4.70664 6.11773 19.85895 0.001007 0.004626 0.010976 4.82302 2.00591 21.68473 -0.012942 -0.016353 -0.003233 2.08079 0.04644 20.45617 0.017958 -0.000276 -0.001050 2.09036 8.20894 21.58254 0.002623 0.004331 -0.009764 5.68602 4.99673 20.45617 0.017958 -0.000276 -0.001050 5.69560 3.25864 21.58254 0.002623 0.004331 -0.009764 0.94769 4.96544 20.55591 -0.007488 -0.001988 -0.000306 0.98534 3.20931 21.56103 -0.010219 -0.000769 -0.008930 4.55292 0.01515 20.55591 -0.007488 -0.001988 -0.000306 4.59057 8.15961 21.56103 -0.010219 -0.000769 -0.008930 1.92491 6.10972 19.97413 -0.003864 0.007899 -0.016942 1.83618 1.95752 21.70183 -0.000440 -0.012511 -0.007484 5.53014 1.15942 19.97413 -0.003864 0.007899 -0.016942 5.44142 6.90782 21.70183 -0.000440 -0.012511 -0.007484 2.68117 5.65642 23.47695 0.015455 -0.003249 -0.017783 2.47574 3.14798 18.90202 0.001351 0.007261 0.002184 6.28641 0.70612 23.47695 0.015455 -0.003249 -0.017783 6.08098 8.09827 18.90202 0.001351 0.007261 0.002184 0.02534 -0.47450 23.86132 -0.013929 -0.002247 -0.000529 0.48220 7.98462 18.91845 0.017726 -0.019126 -0.017888 3.63057 4.47580 23.86132 -0.013929 -0.002247 -0.000529 4.08743 3.03433 18.91845 0.017726 -0.019126 -0.017888 ----------------------------------------------------------------------------------- total drift: 0.005287 0.025542 -0.005219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7792364756 eV energy without entropy= -504.7792364183 energy(sigma->0) = -504.77923645 d Force = 0.1756037E-03[-0.104E-03, 0.455E-03] d Energy = 0.1992483E-03-0.236E-04 d Force =-0.2462884E+01[-0.246E+01,-0.246E+01] d Ewald =-0.2462884E+01 0.128E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2224993E-03 (-0.9208854E-02) number of electron 320.0000012 magnetization augmentation part 24.2913850 magnetization free energy = -0.499473695382E+03 energy without entropy= -0.499473695324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1639045E-03 (-0.1823450E-03) number of electron 320.0000012 magnetization augmentation part 24.2916856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 1.1250 free energy = -0.499473859286E+03 energy without entropy= -0.499473859231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1276048E-04 (-0.3300155E-05) number of electron 320.0000012 magnetization augmentation part 24.2915695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 1.0299 2.0151 free energy = -0.499473846526E+03 energy without entropy= -0.499473846473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1248172E-05 (-0.1868092E-05) number of electron 320.0000012 magnetization augmentation part 24.2915695 magnetization free energy = -0.499473845278E+03 energy without entropy= -0.499473845229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6251 2 -41.6251 3 -44.6146 4 -44.6146 5-100.0748 6 -95.9982 7-100.0748 8 -95.9982 9 -79.8432 10 -75.6611 11 -79.8432 12 -75.6611 13 -80.1695 14 -75.2688 15 -80.1695 16 -75.2688 17 -79.4044 18 -76.1372 19 -79.4044 20 -76.1372 21 -79.7632 22 -75.9052 23 -79.7632 24 -75.9052 25 -78.5424 26 -77.0656 27 -78.5424 28 -77.0656 29 -78.4139 30 -76.6145 31 -78.4139 32 -76.6145 33 -77.5416 34 -77.2733 35 -77.5416 36 -77.2733 37 -80.7379 38 -80.7644 39 -80.7379 40 -80.7644 41 -80.6942 42 -80.5542 43 -80.6942 44 -80.5542 45 -81.6619 46 -79.8955 47 -81.6619 48 -79.8955 49 -42.4785 50 -39.3569 51 -42.4785 52 -39.3569 53 -42.3194 54 -40.4674 55 -42.3194 56 -40.4674 57 -42.2813 58 -39.8215 59 -42.2813 60 -39.8215 61 -41.8896 62 -39.7241 63 -41.8896 64 -39.7241 65 -41.3615 66 -39.6823 67 -41.3615 68 -39.6823 69 -40.0247 70 -40.9837 71 -40.0247 72 -40.9837 73 -43.7364 74 -44.1942 75 -43.7364 76 -44.1942 77 -44.1062 78 -44.1654 79 -44.1062 80 -44.1654 81 -44.0110 82 -44.0806 83 -44.0110 84 -44.0806 85 -43.4472 86 -44.0364 87 -43.4472 88 -44.0364 89 -45.5318 90 -43.2820 91 -45.5318 92 -43.2820 93 -45.4803 94 -43.2452 95 -45.4803 96 -43.2452 E-fermi : -1.7097 XC(G=0): -4.2483 alpha+bet : -3.1374 Fermi energy: -1.7097150565 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5212 2.00000 2 -28.5033 2.00000 3 -26.3648 2.00000 4 -26.3558 2.00000 5 -25.7222 2.00000 6 -25.6312 2.00000 7 -25.5123 2.00000 8 -25.4368 2.00000 9 -25.4163 2.00000 10 -25.1897 2.00000 11 -25.0608 2.00000 12 -25.0181 2.00000 13 -24.6169 2.00000 14 -24.6093 2.00000 15 -24.4062 2.00000 16 -24.3840 2.00000 17 -24.3826 2.00000 18 -24.3604 2.00000 19 -24.3196 2.00000 20 -24.3106 2.00000 21 -24.1380 2.00000 22 -24.0325 2.00000 23 -23.3056 2.00000 24 -23.2816 2.00000 25 -23.1407 2.00000 26 -23.1382 2.00000 27 -22.1651 2.00000 28 -22.1642 2.00000 29 -21.8077 2.00000 30 -21.8007 2.00000 31 -21.5943 2.00000 32 -21.5117 2.00000 33 -21.2705 2.00000 34 -21.1625 2.00000 35 -20.3462 2.00000 36 -20.2866 2.00000 37 -20.2522 2.00000 38 -20.2201 2.00000 39 -20.0699 2.00000 40 -19.9953 2.00000 41 -14.8397 2.00000 42 -14.4409 2.00000 43 -14.2306 2.00000 44 -14.2071 2.00000 45 -13.8565 2.00000 46 -13.7295 2.00000 47 -13.4608 2.00000 48 -13.1349 2.00000 49 -12.9601 2.00000 50 -12.8524 2.00000 51 -12.8396 2.00000 52 -12.7916 2.00000 53 -12.6002 2.00000 54 -12.5691 2.00000 55 -12.0712 2.00000 56 -11.8484 2.00000 57 -11.7646 2.00000 58 -11.6159 2.00000 59 -11.5630 2.00000 60 -11.3339 2.00000 61 -11.3031 2.00000 62 -11.2129 2.00000 63 -11.0141 2.00000 64 -10.8459 2.00000 65 -10.7992 2.00000 66 -10.7347 2.00000 67 -10.6942 2.00000 68 -10.6659 2.00000 69 -10.5847 2.00000 70 -10.4532 2.00000 71 -10.4085 2.00000 72 -10.2142 2.00000 73 -10.1640 2.00000 74 -10.0433 2.00000 75 -10.0225 2.00000 76 -10.0167 2.00000 77 -9.9614 2.00000 78 -9.7482 2.00000 79 -9.7456 2.00000 80 -9.7447 2.00000 81 -9.7031 2.00000 82 -9.5925 2.00000 83 -9.5813 2.00000 84 -9.4491 2.00000 85 -9.1600 2.00000 86 -8.8632 2.00000 87 -8.7032 2.00000 88 -8.6815 2.00000 89 -8.5048 2.00000 90 -8.4928 2.00000 91 -8.4661 2.00000 92 -8.3492 2.00000 93 -8.3469 2.00000 94 -8.3224 2.00000 95 -8.1982 2.00000 96 -8.1398 2.00000 97 -8.0887 2.00000 98 -8.0552 2.00000 99 -7.9700 2.00000 100 -7.9656 2.00000 101 -7.9060 2.00000 102 -7.9029 2.00000 103 -7.8832 2.00000 104 -7.8254 2.00000 105 -7.8110 2.00000 106 -7.7885 2.00000 107 -7.7456 2.00000 108 -7.7376 2.00000 109 -7.7189 2.00000 110 -7.5190 2.00000 111 -7.5020 2.00000 112 -7.4555 2.00000 113 -7.4431 2.00000 114 -7.3034 2.00000 115 -7.1137 2.00000 116 -6.9217 2.00000 117 -6.7751 2.00000 118 -6.7507 2.00000 119 -6.7388 2.00000 120 -6.7003 2.00000 121 -6.6889 2.00000 122 -6.6746 2.00000 123 -6.4661 2.00000 124 -6.4619 2.00000 125 -6.3249 2.00000 126 -6.3011 2.00000 127 -6.2214 2.00000 128 -6.2204 2.00000 129 -6.1717 2.00000 130 -6.0309 2.00000 131 -6.0190 2.00000 132 -5.9718 2.00000 133 -5.3700 2.00000 134 -5.3085 2.00000 135 -5.3074 2.00000 136 -5.1908 2.00000 137 -5.0265 2.00000 138 -4.9653 2.00000 139 -4.8278 2.00000 140 -4.7317 2.00000 141 -4.4953 2.00000 142 -4.4646 2.00000 143 -4.3973 2.00000 144 -4.2605 2.00000 145 -4.2416 2.00000 146 -4.1312 2.00000 147 -3.9034 2.00000 148 -3.8762 2.00000 149 -3.7738 2.00000 150 -3.7663 2.00000 151 -3.6672 2.00000 152 -3.6461 2.00000 153 -3.5228 2.00000 154 -3.4004 2.00000 155 -2.4301 2.00000 156 -2.3697 2.00000 157 -2.2184 2.00000 158 -2.1153 2.00000 159 -1.9155 2.00000 160 -1.8884 2.00000 161 -1.5350 0.00000 162 -0.3449 0.00000 163 -0.0165 0.00000 164 0.3488 0.00000 165 1.0507 0.00000 166 1.2424 0.00000 167 1.4635 0.00000 168 1.8493 0.00000 169 1.9344 0.00000 170 1.9762 0.00000 171 1.9893 0.00000 172 2.1996 0.00000 173 2.4442 0.00000 174 2.5227 0.00000 175 2.6826 0.00000 176 2.7732 0.00000 177 2.8508 0.00000 178 2.9444 0.00000 179 2.9934 0.00000 180 3.0013 0.00000 181 3.0030 0.00000 182 3.1568 0.00000 183 3.1593 0.00000 184 3.2711 0.00000 185 3.3212 0.00000 186 3.4857 0.00000 187 3.5679 0.00000 188 3.7293 0.00000 189 3.7512 0.00000 190 3.7746 0.00000 191 3.8082 0.00000 192 3.9457 0.00000 193 4.0946 0.00000 194 4.1127 0.00000 195 4.1653 0.00000 196 4.1971 0.00000 197 4.2915 0.00000 198 4.4584 0.00000 199 4.5053 0.00000 200 4.6345 0.00000 201 4.7040 0.00000 202 4.9047 0.00000 203 4.9565 0.00000 204 5.0214 0.00000 205 5.1675 0.00000 206 5.2207 0.00000 207 5.2708 0.00000 208 5.3010 0.00000 209 5.3227 0.00000 210 5.3405 0.00000 211 5.4627 0.00000 212 5.4753 0.00000 213 5.5707 0.00000 214 5.6033 0.00000 215 5.6468 0.00000 216 5.6712 0.00000 217 5.6908 0.00000 218 5.7774 0.00000 219 5.8272 0.00000 220 5.8721 0.00000 221 5.8975 0.00000 222 5.9563 0.00000 223 5.9612 0.00000 224 6.0365 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5146 2.00000 2 -28.5056 2.00000 3 -26.3622 2.00000 4 -26.3577 2.00000 5 -25.7041 2.00000 6 -25.6601 2.00000 7 -25.4911 2.00000 8 -25.4548 2.00000 9 -25.3704 2.00000 10 -25.2573 2.00000 11 -25.0552 2.00000 12 -25.0349 2.00000 13 -24.6741 2.00000 14 -24.6609 2.00000 15 -24.4260 2.00000 16 -24.4120 2.00000 17 -24.3997 2.00000 18 -24.3887 2.00000 19 -24.2096 2.00000 20 -24.1772 2.00000 21 -24.1152 2.00000 22 -24.0370 2.00000 23 -23.3007 2.00000 24 -23.2885 2.00000 25 -23.1402 2.00000 26 -23.1390 2.00000 27 -22.1615 2.00000 28 -22.1613 2.00000 29 -21.8364 2.00000 30 -21.8358 2.00000 31 -21.5491 2.00000 32 -21.5073 2.00000 33 -21.2355 2.00000 34 -21.1846 2.00000 35 -20.3261 2.00000 36 -20.2917 2.00000 37 -20.2586 2.00000 38 -20.2471 2.00000 39 -20.0450 2.00000 40 -20.0079 2.00000 41 -14.8150 2.00000 42 -14.6383 2.00000 43 -14.2253 2.00000 44 -14.2130 2.00000 45 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-.511E-04 -.727E-03 ----------------------------------------------------------------------------------------------- -.583E+01 0.457E+02 0.143E+03 -.213E-13 0.508E-12 -.320E-11 0.584E+01 -.457E+02 -.143E+03 -.551E-02 -.115E-02 -.796E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21240 -0.11781 15.12106 0.023408 -0.002497 0.000923 3.39284 4.83249 15.12106 0.023408 -0.002497 0.000923 6.93183 9.13505 21.22868 -0.000652 0.009427 0.008059 3.32660 4.18475 21.22868 -0.000652 0.009427 0.008059 3.24302 8.18800 19.01170 0.014429 0.000728 0.009249 3.83244 1.51410 12.62190 -0.005138 0.006612 0.027683 6.84826 3.23770 19.01170 0.014429 0.000728 0.009249 0.22721 6.46439 12.62190 -0.005138 0.006612 0.027683 0.87701 2.44061 18.79346 0.004777 -0.025481 -0.005220 6.34236 7.40700 12.30960 0.001355 0.003085 -0.009939 4.48225 7.39091 18.79346 0.004777 -0.025481 -0.005220 2.73713 2.45670 12.30960 0.001355 0.003085 -0.009939 3.32967 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13.37521 0.001001 0.002460 0.003124 4.55178 6.28937 17.16760 0.000535 -0.004465 -0.002779 2.15780 3.31074 13.37521 0.001001 0.002460 0.003124 1.85488 0.08452 16.97248 0.006795 0.006560 0.000175 4.74325 9.44899 13.91640 0.005219 -0.003832 0.002628 5.46012 5.03482 16.97248 0.006795 0.006560 0.000175 1.13802 4.49870 13.91640 0.005219 -0.003832 0.002628 1.14923 4.59997 16.30545 0.013628 0.007759 0.003081 5.74476 5.13226 13.89044 -0.015013 -0.007498 -0.001538 4.75446 9.55026 16.30545 0.013628 0.007759 0.003081 2.13952 0.18197 13.89044 -0.015013 -0.007498 -0.001538 1.48989 6.08016 16.54507 -0.002729 -0.001276 -0.003025 4.99168 3.84631 13.21327 0.002848 0.008942 0.005094 5.09512 1.12987 16.54507 -0.002729 -0.001276 -0.003025 1.38644 8.79661 13.21327 0.002848 0.008942 0.005094 1.43273 7.88204 15.48445 0.008488 -0.001320 -0.001606 6.11676 2.00715 13.79878 -0.007956 0.001447 -0.006196 5.03796 2.93174 15.48445 0.008488 -0.001320 -0.001606 2.51153 6.95744 13.79878 -0.007956 0.001447 -0.006196 0.17659 7.04046 15.16875 0.004689 -0.013391 -0.012755 0.33638 2.39074 14.43897 -0.006694 -0.006342 0.004681 3.78182 2.09017 15.16875 0.004689 -0.013391 -0.012755 3.94161 7.34104 14.43897 -0.006694 -0.006342 0.004681 1.10143 1.16807 19.85896 -0.000361 0.006444 0.008122 1.21700 6.95607 21.68421 -0.011704 -0.010052 0.000514 4.70666 6.11836 19.85896 -0.000361 0.006444 0.008122 4.82224 2.00578 21.68421 -0.011704 -0.010052 0.000514 2.08114 0.04720 20.45613 0.010992 0.001610 0.001698 2.08980 8.20873 21.58159 0.004248 0.004485 -0.009030 5.68638 4.99750 20.45613 0.010992 0.001610 0.001698 5.69504 3.25844 21.58159 0.004248 0.004485 -0.009030 0.94782 4.96523 20.55638 -0.010734 -0.003548 -0.000240 0.98486 3.20949 21.56108 -0.002018 -0.003027 -0.005497 4.55306 0.01493 20.55638 -0.010734 -0.003548 -0.000240 4.59009 8.15978 21.56108 -0.002018 -0.003027 -0.005497 1.92449 6.10932 19.97413 -0.001929 0.009064 -0.017063 1.83598 1.95748 21.70105 -0.000128 0.000819 -0.003659 5.52972 1.15902 19.97413 -0.001929 0.009064 -0.017063 5.44122 6.90778 21.70105 -0.000128 0.000819 -0.003659 2.68184 5.65694 23.47631 0.007158 0.002843 -0.013580 2.47540 3.14833 18.90181 0.002426 0.008175 0.004670 6.28707 0.70665 23.47631 0.007158 0.002843 -0.013580 6.08064 8.09863 18.90181 0.002426 0.008175 0.004670 0.02354 -0.47543 23.86170 -0.013673 -0.003131 0.000376 0.48195 7.98432 18.91857 0.005014 -0.011823 -0.009383 3.62877 4.47486 23.86170 -0.013673 -0.003131 0.000376 4.08718 3.03402 18.91857 0.005014 -0.011823 -0.009383 ----------------------------------------------------------------------------------- total drift: -0.000531 0.029819 -0.003429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7798450288 eV energy without entropy= -504.7798449806 energy(sigma->0) = -504.77984500 d Force = 0.5813790E-03[ 0.464E-03, 0.699E-03] d Energy = 0.6085532E-03-0.272E-04 d Force =-0.7278750E+00[-0.727E+00,-0.729E+00] d Ewald =-0.7278743E+00-0.643E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000609 1 .order -0.000581 -0.000699 -0.000464 (g-gl).g = 0.257E-02 g.g = 0.297E-02 gl.gl = 0.268E-02 g(Force) = 0.297E-02 g(Stress)= 0.000E+00 ortho =-0.306E-03 gamma = 0.95738 trial = 0.26065 opt step = 0.77474 (harmonic = 0.77474) maximal distance =0.00294667 next E = -504.780275 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5990619E-03 (-0.3576526E-01) number of electron 320.0000011 magnetization augmentation part 24.2898396 magnetization free energy = -0.499473247464E+03 energy without entropy= -0.499473247414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6334448E-03 (-0.7065779E-03) number of electron 320.0000011 magnetization augmentation part 24.2904466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 free energy = -0.499473880909E+03 energy without entropy= -0.499473880864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5297604E-04 (-0.1256554E-04) number of electron 320.0000011 magnetization augmentation part 24.2902018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 1.0295 2.0215 free energy = -0.499473827933E+03 energy without entropy= -0.499473827893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9323616E-05 (-0.7199370E-05) number of electron 320.0000011 magnetization augmentation part 24.2902018 magnetization free energy = -0.499473818609E+03 energy without entropy= -0.499473818576E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6309 2 -41.6309 3 -44.6124 4 -44.6124 5-100.0791 6 -96.0006 7-100.0791 8 -96.0006 9 -79.8440 10 -75.6628 11 -79.8440 12 -75.6628 13 -80.1669 14 -75.2716 15 -80.1669 16 -75.2716 17 -79.4171 18 -76.1465 19 -79.4171 20 -76.1465 21 -79.7682 22 -75.8998 23 -79.7682 24 -75.8998 25 -78.5475 26 -77.0696 27 -78.5475 28 -77.0696 29 -78.4193 30 -76.6209 31 -78.4193 32 -76.6209 33 -77.5476 34 -77.2808 35 -77.5476 36 -77.2808 37 -80.7359 38 -80.7580 39 -80.7359 40 -80.7580 41 -80.6998 42 -80.5484 43 -80.6998 44 -80.5484 45 -81.6585 46 -79.8954 47 -81.6585 48 -79.8954 49 -42.4950 50 -39.3561 51 -42.4950 52 -39.3561 53 -42.3166 54 -40.4698 55 -42.3166 56 -40.4698 57 -42.2873 58 -39.8289 59 -42.2873 60 -39.8289 61 -41.8904 62 -39.7330 63 -41.8904 64 -39.7330 65 -41.3655 66 -39.6954 67 -41.3655 68 -39.6954 69 -40.0330 70 -40.9906 71 -40.0330 72 -40.9906 73 -43.7352 74 -44.1873 75 -43.7352 76 -44.1873 77 -44.0997 78 -44.1568 79 -44.0997 80 -44.1568 81 -44.0177 82 -44.0710 83 -44.0177 84 -44.0710 85 -43.4559 86 -44.0226 87 -43.4559 88 -44.0226 89 -45.5334 90 -43.2801 91 -45.5334 92 -43.2801 93 -45.4772 94 -43.2384 95 -45.4772 96 -43.2384 E-fermi : -1.7077 XC(G=0): -4.2561 alpha+bet : -3.1374 Fermi energy: -1.7076866982 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5233 2.00000 2 -28.5054 2.00000 3 -26.3635 2.00000 4 -26.3545 2.00000 5 -25.7199 2.00000 6 -25.6287 2.00000 7 -25.5101 2.00000 8 -25.4331 2.00000 9 -25.4122 2.00000 10 -25.1880 2.00000 11 -25.0562 2.00000 12 -25.0134 2.00000 13 -24.6175 2.00000 14 -24.6109 2.00000 15 -24.4060 2.00000 16 -24.3837 2.00000 17 -24.3822 2.00000 18 -24.3609 2.00000 19 -24.3272 2.00000 20 -24.3184 2.00000 21 -24.1340 2.00000 22 -24.0274 2.00000 23 -23.3116 2.00000 24 -23.2878 2.00000 25 -23.1448 2.00000 26 -23.1425 2.00000 27 -22.1711 2.00000 28 -22.1702 2.00000 29 -21.8169 2.00000 30 -21.8101 2.00000 31 -21.5965 2.00000 32 -21.5134 2.00000 33 -21.2774 2.00000 34 -21.1706 2.00000 35 -20.3465 2.00000 36 -20.2872 2.00000 37 -20.2468 2.00000 38 -20.2162 2.00000 39 -20.0790 2.00000 40 -20.0033 2.00000 41 -14.8409 2.00000 42 -14.4430 2.00000 43 -14.2296 2.00000 44 -14.2062 2.00000 45 -13.8567 2.00000 46 -13.7281 2.00000 47 -13.4594 2.00000 48 -13.1302 2.00000 49 -12.9553 2.00000 50 -12.8474 2.00000 51 -12.8339 2.00000 52 -12.7929 2.00000 53 -12.5933 2.00000 54 -12.5632 2.00000 55 -12.0702 2.00000 56 -11.8503 2.00000 57 -11.7664 2.00000 58 -11.6225 2.00000 59 -11.5695 2.00000 60 -11.3318 2.00000 61 -11.2996 2.00000 62 -11.2146 2.00000 63 -11.0176 2.00000 64 -10.8496 2.00000 65 -10.8019 2.00000 66 -10.7354 2.00000 67 -10.6975 2.00000 68 -10.6688 2.00000 69 -10.5871 2.00000 70 -10.4525 2.00000 71 -10.4083 2.00000 72 -10.2152 2.00000 73 -10.1632 2.00000 74 -10.0432 2.00000 75 -10.0272 2.00000 76 -10.0167 2.00000 77 -9.9688 2.00000 78 -9.7495 2.00000 79 -9.7487 2.00000 80 -9.7464 2.00000 81 -9.7059 2.00000 82 -9.5936 2.00000 83 -9.5897 2.00000 84 -9.4562 2.00000 85 -9.1681 2.00000 86 -8.8660 2.00000 87 -8.7095 2.00000 88 -8.6813 2.00000 89 -8.5023 2.00000 90 -8.4939 2.00000 91 -8.4687 2.00000 92 -8.3478 2.00000 93 -8.3458 2.00000 94 -8.3211 2.00000 95 -8.2010 2.00000 96 -8.1427 2.00000 97 -8.0887 2.00000 98 -8.0583 2.00000 99 -7.9717 2.00000 100 -7.9684 2.00000 101 -7.9060 2.00000 102 -7.9027 2.00000 103 -7.8857 2.00000 104 -7.8267 2.00000 105 -7.8135 2.00000 106 -7.7922 2.00000 107 -7.7445 2.00000 108 -7.7404 2.00000 109 -7.7216 2.00000 110 -7.5143 2.00000 111 -7.5052 2.00000 112 -7.4604 2.00000 113 -7.4392 2.00000 114 -7.3073 2.00000 115 -7.1168 2.00000 116 -6.9260 2.00000 117 -6.7783 2.00000 118 -6.7548 2.00000 119 -6.7409 2.00000 120 -6.7013 2.00000 121 -6.6935 2.00000 122 -6.6748 2.00000 123 -6.4695 2.00000 124 -6.4683 2.00000 125 -6.3281 2.00000 126 -6.3055 2.00000 127 -6.2291 2.00000 128 -6.2239 2.00000 129 -6.1786 2.00000 130 -6.0370 2.00000 131 -6.0241 2.00000 132 -5.9773 2.00000 133 -5.3759 2.00000 134 -5.3136 2.00000 135 -5.3133 2.00000 136 -5.1959 2.00000 137 -5.0324 2.00000 138 -4.9710 2.00000 139 -4.8324 2.00000 140 -4.7375 2.00000 141 -4.5007 2.00000 142 -4.4691 2.00000 143 -4.4015 2.00000 144 -4.2637 2.00000 145 -4.2447 2.00000 146 -4.1355 2.00000 147 -3.9042 2.00000 148 -3.8779 2.00000 149 -3.7744 2.00000 150 -3.7694 2.00000 151 -3.6671 2.00000 152 -3.6499 2.00000 153 -3.5276 2.00000 154 -3.4065 2.00000 155 -2.4321 2.00000 156 -2.3712 2.00000 157 -2.2226 2.00000 158 -2.1191 2.00000 159 -1.9157 2.00000 160 -1.8890 2.00000 161 -1.5303 0.00000 162 -0.3381 0.00000 163 -0.0172 0.00000 164 0.3528 0.00000 165 1.0519 0.00000 166 1.2401 0.00000 167 1.4667 0.00000 168 1.8480 0.00000 169 1.9367 0.00000 170 1.9749 0.00000 171 1.9857 0.00000 172 2.1926 0.00000 173 2.4423 0.00000 174 2.5174 0.00000 175 2.6763 0.00000 176 2.7656 0.00000 177 2.8471 0.00000 178 2.9337 0.00000 179 2.9878 0.00000 180 3.0005 0.00000 181 3.0006 0.00000 182 3.1553 0.00000 183 3.1583 0.00000 184 3.2638 0.00000 185 3.3249 0.00000 186 3.4790 0.00000 187 3.5596 0.00000 188 3.7226 0.00000 189 3.7519 0.00000 190 3.7540 0.00000 191 3.8054 0.00000 192 3.9441 0.00000 193 4.0875 0.00000 194 4.1121 0.00000 195 4.1637 0.00000 196 4.1927 0.00000 197 4.2837 0.00000 198 4.4496 0.00000 199 4.4788 0.00000 200 4.6380 0.00000 201 4.7000 0.00000 202 4.8870 0.00000 203 4.9580 0.00000 204 5.0090 0.00000 205 5.1659 0.00000 206 5.2196 0.00000 207 5.2712 0.00000 208 5.2859 0.00000 209 5.3150 0.00000 210 5.3382 0.00000 211 5.4550 0.00000 212 5.4748 0.00000 213 5.5683 0.00000 214 5.5975 0.00000 215 5.6398 0.00000 216 5.6627 0.00000 217 5.6878 0.00000 218 5.7722 0.00000 219 5.8267 0.00000 220 5.8663 0.00000 221 5.8947 0.00000 222 5.9492 0.00000 223 5.9528 0.00000 224 6.0326 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5166 2.00000 2 -28.5077 2.00000 3 -26.3608 2.00000 4 -26.3563 2.00000 5 -25.7017 2.00000 6 -25.6577 2.00000 7 -25.4882 2.00000 8 -25.4513 2.00000 9 -25.3671 2.00000 10 -25.2549 2.00000 11 -25.0508 2.00000 12 -25.0303 2.00000 13 -24.6723 2.00000 14 -24.6601 2.00000 15 -24.4362 2.00000 16 -24.4219 2.00000 17 -24.3995 2.00000 18 -24.3884 2.00000 19 -24.2090 2.00000 20 -24.1761 2.00000 21 -24.1122 2.00000 22 -24.0332 2.00000 23 -23.3066 2.00000 24 -23.2945 2.00000 25 -23.1444 2.00000 26 -23.1433 2.00000 27 -22.1675 2.00000 28 -22.1674 2.00000 29 -21.8449 2.00000 30 -21.8442 2.00000 31 -21.5521 2.00000 32 -21.5099 2.00000 33 -21.2428 2.00000 34 -21.1925 2.00000 35 -20.3261 2.00000 36 -20.2921 2.00000 37 -20.2544 2.00000 38 -20.2432 2.00000 39 -20.0533 2.00000 40 -20.0158 2.00000 41 -14.8163 2.00000 42 -14.6400 2.00000 43 -14.2242 2.00000 44 -14.2121 2.00000 45 -13.8602 2.00000 46 -13.7804 2.00000 47 -13.3158 2.00000 48 -13.2668 2.00000 49 -13.0813 2.00000 50 -13.0132 2.00000 51 -12.7740 2.00000 52 -12.7460 2.00000 53 -12.5671 2.00000 54 -12.4990 2.00000 55 -11.9791 2.00000 56 -11.9215 2.00000 57 -11.5923 2.00000 58 -11.5137 2.00000 59 -11.4776 2.00000 60 -11.2784 2.00000 61 -11.2496 2.00000 62 -11.2242 2.00000 63 -10.9690 2.00000 64 -10.8648 2.00000 65 -10.8012 2.00000 66 -10.7502 2.00000 67 -10.7299 2.00000 68 -10.6387 2.00000 69 -10.5866 2.00000 70 -10.4896 2.00000 71 -10.2765 2.00000 72 -10.2082 2.00000 73 -10.1072 2.00000 74 -10.0670 2.00000 75 -10.0243 2.00000 76 -9.9843 2.00000 77 -9.9662 2.00000 78 -9.9582 2.00000 79 -9.7438 2.00000 80 -9.7277 2.00000 81 -9.6824 2.00000 82 -9.5778 2.00000 83 -9.5337 2.00000 84 -9.4310 2.00000 85 -9.1131 2.00000 86 -8.8680 2.00000 87 -8.7991 2.00000 88 -8.7033 2.00000 89 -8.5645 2.00000 90 -8.5296 2.00000 91 -8.3958 2.00000 92 -8.3635 2.00000 93 -8.3132 2.00000 94 -8.2791 2.00000 95 -8.1988 2.00000 96 -8.1153 2.00000 97 -8.0884 2.00000 98 -8.0705 2.00000 99 -8.0466 2.00000 100 -8.0336 2.00000 101 -8.0080 2.00000 102 -7.9699 2.00000 103 -7.9275 2.00000 104 -7.8222 2.00000 105 -7.8060 2.00000 106 -7.7565 2.00000 107 -7.7204 2.00000 108 -7.7068 2.00000 109 -7.6575 2.00000 110 -7.5175 2.00000 111 -7.4854 2.00000 112 -7.4791 2.00000 113 -7.4391 2.00000 114 -7.4314 2.00000 115 -7.0569 2.00000 116 -7.0126 2.00000 117 -6.8069 2.00000 118 -6.7985 2.00000 119 -6.7223 2.00000 120 -6.7079 2.00000 121 -6.6694 2.00000 122 -6.6193 2.00000 123 -6.4046 2.00000 124 -6.3828 2.00000 125 -6.3299 2.00000 126 -6.3257 2.00000 127 -6.2651 2.00000 128 -6.2033 2.00000 129 -6.1779 2.00000 130 -6.1425 2.00000 131 -6.0896 2.00000 132 -6.0612 2.00000 133 -5.3839 2.00000 134 -5.3534 2.00000 135 -5.2969 2.00000 136 -5.2108 2.00000 137 -5.0078 2.00000 138 -4.9717 2.00000 139 -4.8146 2.00000 140 -4.7747 2.00000 141 -4.4891 2.00000 142 -4.4847 2.00000 143 -4.3445 2.00000 144 -4.2898 2.00000 145 -4.2489 2.00000 146 -4.2103 2.00000 147 -3.9153 2.00000 148 -3.9092 2.00000 149 -3.7545 2.00000 150 -3.7403 2.00000 151 -3.6701 2.00000 152 -3.6698 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0.4322710E-03-0.522E-04 d Force =-0.1430573E+01[-0.143E+01,-0.143E+01] d Ewald =-0.1430574E+01 0.786E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1773297E-03 (-0.7961319E-02) number of electron 320.0000011 magnetization augmentation part 24.2896628 magnetization free energy = -0.499474005262E+03 energy without entropy= -0.499474005230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1374781E-03 (-0.1548405E-03) number of electron 320.0000011 magnetization augmentation part 24.2898468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 1.1201 free energy = -0.499474142741E+03 energy without entropy= -0.499474142709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9219180E-05 (-0.2948152E-05) number of electron 320.0000011 magnetization augmentation part 24.2898468 magnetization free energy = -0.499474133521E+03 energy without entropy= -0.499474133491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6329 2 -41.6329 3 -44.6118 4 -44.6118 5-100.0798 6 -96.0014 7-100.0798 8 -96.0014 9 -79.8493 10 -75.6636 11 -79.8493 12 -75.6636 13 -80.1699 14 -75.2694 15 -80.1699 16 -75.2694 17 -79.4136 18 -76.1493 19 -79.4136 20 -76.1493 21 -79.7670 22 -75.9036 23 -79.7670 24 -75.9036 25 -78.5483 26 -77.0705 27 -78.5483 28 -77.0705 29 -78.4219 30 -76.6237 31 -78.4219 32 -76.6237 33 -77.5482 34 -77.2841 35 -77.5482 36 -77.2841 37 -80.7359 38 -80.7555 39 -80.7359 40 -80.7555 41 -80.7030 42 -80.5467 43 -80.7030 44 -80.5467 45 -81.6572 46 -79.8961 47 -81.6572 48 -79.8961 49 -42.4929 50 -39.3572 51 -42.4929 52 -39.3572 53 -42.3206 54 -40.4724 55 -42.3206 56 -40.4724 57 -42.2917 58 -39.8353 59 -42.2917 60 -39.8353 61 -41.8919 62 -39.7339 63 -41.8919 64 -39.7339 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----------------------------------------------------------------------------------------------- -.553E+01 0.457E+02 0.143E+03 -.497E-13 -.426E-12 0.233E-11 0.556E+01 -.457E+02 -.143E+03 -.374E-01 -.136E-01 -.809E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21120 -0.11828 15.12147 0.022372 -0.003224 0.003976 3.39404 4.83202 15.12147 0.022372 -0.003224 0.003976 6.93205 9.13555 21.22856 0.002954 0.008810 0.014302 3.32682 4.18526 21.22856 0.002954 0.008810 0.014302 3.24257 8.18819 19.01165 0.032214 -0.005359 0.038742 3.83287 1.51418 12.62246 0.011714 0.020350 -0.014787 6.84781 3.23789 19.01165 0.032214 -0.005359 0.038742 0.22764 6.46447 12.62246 0.011714 0.020350 -0.014787 0.87727 2.44023 18.79406 -0.022819 0.007594 -0.003854 6.34301 7.40765 12.30905 0.006092 -0.009587 0.006337 4.48250 7.39052 18.79406 -0.022819 0.007594 -0.003854 2.73778 2.45736 12.30905 0.006092 -0.009587 0.006337 3.32667 8.74228 20.48152 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0.17756 7.04049 15.16893 0.006424 -0.012388 -0.009152 0.33553 2.39076 14.43989 -0.001818 -0.003940 0.001240 3.78279 2.09020 15.16893 0.006424 -0.012388 -0.009152 3.94076 7.34106 14.43989 -0.001818 -0.003940 0.001240 1.10148 1.16995 19.85901 -0.002813 0.008725 0.002352 1.21471 6.95571 21.68279 -0.008000 0.001604 0.008244 4.70671 6.12025 19.85901 -0.002813 0.008725 0.002352 4.81995 2.00542 21.68279 -0.008000 0.001604 0.008244 2.08212 0.04942 20.45606 -0.007574 0.006170 0.006965 2.08826 8.20819 21.57885 0.001903 0.001588 -0.003739 5.68736 4.99971 20.45606 -0.007574 0.006170 0.006965 5.69350 3.25789 21.57885 0.001903 0.001588 -0.003739 0.94808 4.96457 20.55774 -0.013896 -0.004172 0.002279 0.98361 3.20992 21.56122 0.015437 -0.007487 0.002260 4.55332 0.01428 20.55774 -0.013896 -0.004172 0.002279 4.58884 8.16022 21.56122 0.015437 -0.007487 0.002260 1.92332 6.10827 19.97398 0.002327 0.007915 -0.010117 1.83541 1.95756 21.69887 0.000837 0.024226 0.003912 5.52855 1.15797 19.97398 0.002327 0.007915 -0.010117 5.44064 6.90786 21.69887 0.000837 0.024226 0.003912 2.68365 5.65856 23.47446 -0.005096 0.012300 -0.006986 2.47447 3.14942 18.90128 0.006123 0.010383 0.010697 6.28888 0.70827 23.47446 -0.005096 0.012300 -0.006986 6.07970 8.09972 18.90128 0.006123 0.010383 0.010697 0.01834 -0.47813 23.86279 -0.011768 -0.006243 0.003426 0.48108 7.98348 18.91897 -0.020022 0.004837 0.006994 3.62358 4.47217 23.86279 -0.011768 -0.006243 0.003426 4.08632 3.03318 18.91897 -0.020022 0.004837 0.006994 ----------------------------------------------------------------------------------- total drift: -0.012238 0.028389 0.015239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7807756303 eV energy without entropy= -504.7807756002 energy(sigma->0) = -504.78077562 d Force = 0.4712246E-03[ 0.388E-03, 0.554E-03] d Energy = 0.4983305E-03-0.271E-04 d Force =-0.1749682E+01[-0.175E+01,-0.175E+01] d Ewald =-0.1749682E+01 0.914E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000498 1 .order -0.000471 -0.000554 -0.000388 (g-gl).g = 0.435E-02 g.g = 0.403E-02 gl.gl = 0.297E-02 g(Force) = 0.403E-02 g(Stress)= 0.000E+00 ortho =-0.301E-03 gamma = 1.46298 trial = 0.15455 opt step = 0.51476 (harmonic = 0.51476) maximal distance =0.00238724 next E = -504.781201 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7094112E-03 (-0.4285950E-01) number of electron 320.0000011 magnetization augmentation part 24.2886717 magnetization free energy = -0.499473433329E+03 energy without entropy= -0.499473433297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7158167E-03 (-0.8114486E-03) number of electron 320.0000011 magnetization augmentation part 24.2890742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 1.1148 free energy = -0.499474149146E+03 energy without entropy= -0.499474149113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5570046E-04 (-0.1635912E-04) number of electron 320.0000011 magnetization augmentation part 24.2890823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 1.0488 1.9341 free energy = -0.499474093446E+03 energy without entropy= -0.499474093415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7126837E-05 (-0.8689649E-05) number of electron 320.0000011 magnetization augmentation part 24.2890823 magnetization free energy = -0.499474086319E+03 energy without entropy= -0.499474086289E+03 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----------------------------------------------------------------------------------------------- -.529E+01 0.456E+02 0.143E+03 0.355E-12 -.615E-12 0.260E-11 0.524E+01 -.455E+02 -.143E+03 0.193E-01 -.109E-01 -.278E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21005 -0.11863 15.12179 0.018187 -0.004089 0.009054 3.39519 4.83166 15.12179 0.018187 -0.004089 0.009054 6.93223 9.13604 21.22865 0.005612 0.005827 0.014157 3.32700 4.18575 21.22865 0.005612 0.005827 0.014157 3.24287 8.18790 19.01235 -0.013853 0.067712 -0.017309 3.83337 1.51469 12.62287 -0.001258 -0.022860 -0.051529 6.84810 3.23761 19.01235 -0.013853 0.067712 -0.017309 0.22814 6.46498 12.62287 -0.001258 -0.022860 -0.051529 0.87710 2.44003 18.79443 -0.010111 0.014229 -0.002773 6.34355 7.40798 12.30871 0.003589 -0.008811 0.017380 4.48234 7.39033 18.79443 -0.010111 0.014229 -0.002773 2.73831 2.45769 12.30871 0.003589 -0.008811 0.017380 3.32433 8.74165 20.48219 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9.57109 13.84375 -0.021641 -0.015574 -0.002044 0.53607 7.72924 15.86430 0.006765 0.002757 -0.003571 6.71515 1.90517 14.64597 -0.005545 -0.019141 0.026555 4.14130 2.77894 15.86430 0.006765 0.002757 -0.003571 3.10992 6.85547 14.64597 -0.005545 -0.019141 0.026555 1.25975 0.57693 20.65600 0.010193 -0.014815 0.002130 1.24521 7.89355 22.01186 -0.000282 0.001647 -0.025401 4.86499 5.52722 20.65600 0.010193 -0.014815 0.002130 4.85044 2.94325 22.01186 -0.000282 0.001647 -0.025401 1.75461 5.51054 20.78585 -0.005668 -0.006641 -0.021558 1.83316 2.90869 21.97978 -0.023692 -0.011614 0.002969 5.35985 0.56025 20.78585 -0.005668 -0.006641 -0.021558 5.43840 7.85899 21.97978 -0.023692 -0.011614 0.002969 3.42911 5.11668 23.16259 -0.008642 0.005035 -0.022413 3.29371 3.37277 19.40298 0.024246 -0.016760 -0.022423 7.03434 0.16639 23.16259 -0.008642 0.005035 -0.022413 6.89894 8.32306 19.40298 0.024246 -0.016760 -0.022423 0.94559 1.33796 17.16813 0.003770 -0.005580 -0.003449 5.76379 8.26084 13.37546 -0.003203 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15.16890 0.010642 -0.005700 0.001223 0.33481 2.39070 14.44058 0.015611 0.004850 -0.002833 3.78354 2.09004 15.16890 0.010642 -0.005700 0.001223 3.94005 7.34099 14.44058 0.015611 0.004850 -0.002833 1.10148 1.17143 19.85908 -0.001919 0.005362 0.000527 1.21297 6.95549 21.68187 -0.005083 -0.001210 0.008888 4.70671 6.12172 19.85908 -0.001919 0.005362 0.000527 4.81821 2.00520 21.68187 -0.005083 -0.001210 0.008888 2.08279 0.05107 20.45610 -0.018810 0.008508 0.006700 2.08726 8.20786 21.57680 -0.011500 -0.005854 0.004895 5.68803 5.00136 20.45610 -0.018810 0.008508 0.006700 5.69249 3.25757 21.57680 -0.011500 -0.005854 0.004895 0.94806 4.96403 20.55871 -0.006512 0.001242 0.006612 0.98289 3.21015 21.56135 0.018601 -0.007681 0.004082 4.55330 0.01374 20.55871 -0.006512 0.001242 0.006612 4.58812 8.16045 21.56135 0.018601 -0.007681 0.004082 1.92251 6.10766 19.97367 0.003702 0.000707 0.005293 1.83501 1.95796 21.69737 0.001673 0.018290 0.002912 5.52774 1.15736 19.97367 0.003702 0.000707 0.005293 5.44024 6.90825 21.69737 0.001673 0.018290 0.002912 2.68483 5.65990 23.47307 0.006654 0.004924 -0.011750 2.47386 3.15032 18.90103 0.009593 0.011374 0.011814 6.29006 0.70961 23.47307 0.006654 0.004924 -0.011750 6.07909 8.10062 18.90103 0.009593 0.011374 0.011814 0.01448 -0.48009 23.86358 -0.009855 -0.011488 0.007822 0.48023 7.98291 18.91935 -0.021083 0.010122 0.007083 3.61972 4.47020 23.86358 -0.009855 -0.011488 0.007822 4.08546 3.03262 18.91935 -0.021083 0.010122 0.007083 ----------------------------------------------------------------------------------- total drift: -0.034800 0.025921 0.028952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7811499704 eV energy without entropy= -504.7811499412 energy(sigma->0) = -504.78114996 d Force = 0.3143922E-03[-0.276E-03, 0.904E-03] d Energy = 0.3743401E-03-0.599E-04 d Force =-0.4071248E+01[-0.407E+01,-0.408E+01] d Ewald =-0.4071249E+01 0.674E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6526840E-04 (-0.2327046E-02) number of electron 320.0000011 magnetization augmentation part 24.2893024 magnetization free energy = -0.499474158714E+03 energy without entropy= -0.499474158685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4190934E-04 (-0.4461898E-04) number of electron 320.0000011 magnetization augmentation part 24.2892483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 1.0197 free energy = -0.499474200623E+03 energy without entropy= -0.499474200594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1690201E-05 (-0.7254147E-06) number of electron 320.0000011 magnetization augmentation part 24.2892483 magnetization free energy = -0.499474198933E+03 energy without entropy= -0.499474198904E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6356 2 -41.6356 3 -44.6117 4 -44.6117 5-100.0819 6 -96.0033 7-100.0819 8 -96.0033 9 -79.8577 10 -75.6662 11 -79.8577 12 -75.6662 13 -80.1752 14 -75.2666 15 -80.1752 16 -75.2666 17 -79.4074 18 -76.1530 19 -79.4074 20 -76.1530 21 -79.7670 22 -75.9087 23 -79.7670 24 -75.9087 25 -78.5483 26 -77.0732 27 -78.5483 28 -77.0732 29 -78.4234 30 -76.6297 31 -78.4234 32 -76.6297 33 -77.5481 34 -77.2877 35 -77.5481 36 -77.2877 37 -80.7364 38 -80.7532 39 -80.7364 40 -80.7532 41 -80.7077 42 -80.5474 43 -80.7077 44 -80.5474 45 -81.6565 46 -79.8974 47 -81.6565 48 -79.8974 49 -42.4888 50 -39.3592 51 -42.4888 52 -39.3592 53 -42.3230 54 -40.4767 55 -42.3230 56 -40.4767 57 -42.2950 58 -39.8460 59 -42.2950 60 -39.8460 61 -41.8958 62 -39.7388 63 -41.8958 64 -39.7388 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----------------------------------------------------------------------------------------------- -.536E+01 0.456E+02 0.143E+03 0.291E-12 -.330E-12 -.473E-12 0.533E+01 -.456E+02 -.143E+03 0.204E-01 0.529E-02 -.211E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.21032 -0.11855 15.12172 0.020005 -0.003956 0.008333 3.39492 4.83175 15.12172 0.020005 -0.003956 0.008333 6.93219 9.13593 21.22863 0.005061 0.005970 0.014562 3.32695 4.18563 21.22863 0.005061 0.005970 0.014562 3.24280 8.18797 19.01219 -0.005059 0.052407 -0.005667 3.83326 1.51457 12.62278 0.001968 -0.013531 -0.044148 6.84803 3.23767 19.01219 -0.005059 0.052407 -0.005667 0.22802 6.46486 12.62278 0.001968 -0.013531 -0.044148 0.87714 2.44008 18.79434 -0.013300 0.012590 -0.002695 6.34342 7.40791 12.30879 0.004896 -0.008249 0.014725 4.48238 7.39037 18.79434 -0.013300 0.012590 -0.002695 2.73819 2.45761 12.30879 0.004896 -0.008249 0.014725 3.32487 8.74180 20.48203 0.011337 -0.010026 -0.021959 3.91151 0.36073 11.76096 0.000414 0.031769 0.023372 6.93011 3.79151 20.48203 0.011337 -0.010026 -0.021959 0.30628 5.31102 11.76096 0.000414 0.031769 0.023372 3.11907 9.33082 18.13552 0.008720 -0.026007 0.029215 3.59061 0.99060 14.09158 -0.003965 0.000411 0.008514 6.72430 4.38053 18.13552 0.008720 -0.026007 0.029215 -0.01463 5.94090 14.09158 -0.003965 0.000411 0.008514 2.07347 7.27896 18.96080 -0.020030 -0.018781 -0.004734 5.13702 2.27843 12.69808 0.002637 -0.001095 0.008282 5.67871 2.32867 18.96080 -0.020030 -0.018781 -0.004734 1.53179 7.22873 12.69808 0.002637 -0.001095 0.008282 1.15104 0.61286 16.55185 -0.002949 0.008562 -0.004443 5.43067 8.79457 14.21098 0.002769 -0.013899 -0.010832 4.75627 5.56315 16.55185 -0.002949 0.008562 -0.004443 1.82543 3.84428 14.21098 0.002769 -0.013899 -0.010832 1.86895 5.16804 16.63388 0.009388 0.019058 0.001432 4.88741 4.62064 13.84355 -0.016918 -0.008084 0.003500 5.47418 0.21774 16.63388 0.009388 0.019058 0.001432 1.28217 9.57093 13.84355 -0.016918 -0.008084 0.003500 0.53589 7.72931 15.86408 0.010033 0.004113 0.002709 6.71515 1.90526 14.64580 0.000998 -0.017043 0.030306 4.14113 2.77901 15.86408 0.010033 0.004113 0.002709 3.10992 6.85556 14.64580 0.000998 -0.017043 0.030306 1.25974 0.57665 20.65604 0.008606 -0.012400 0.001498 1.24542 7.89366 22.01202 -0.004608 -0.001490 -0.025258 4.86498 5.52695 20.65604 0.008606 -0.012400 0.001498 4.85065 2.94337 22.01202 -0.004608 -0.001490 -0.025258 1.75462 5.51058 20.78563 -0.003767 -0.010217 -0.012933 1.83318 2.90865 21.98006 -0.023544 -0.013738 -0.000621 5.35986 0.56029 20.78563 -0.003767 -0.010217 -0.012933 5.43842 7.85894 21.98006 -0.023544 -0.013738 -0.000621 3.42898 5.11695 23.16247 -0.005842 0.000974 -0.022115 3.29385 3.37240 19.40310 0.023107 -0.013015 -0.022258 7.03421 0.16666 23.16247 -0.005842 0.000974 -0.022115 6.89908 8.32270 19.40310 0.023107 -0.013015 -0.022258 0.94570 1.33802 17.16803 0.001977 0.000315 0.001686 5.76371 8.26085 13.37542 -0.002784 0.007853 0.005473 4.55093 6.28831 17.16803 0.001977 0.000315 0.001686 2.15848 3.31055 13.37542 -0.002784 0.007853 0.005473 1.85884 0.08718 16.97229 0.002837 0.004986 0.000158 4.74400 9.44972 13.91633 0.007568 -0.004217 -0.000623 5.46407 5.03748 16.97229 0.002837 0.004986 0.000158 1.13877 4.49943 13.91633 0.007568 -0.004217 -0.000623 1.15173 4.59661 16.30073 -0.004905 -0.006561 -0.004483 5.74570 5.13250 13.89102 0.009963 0.008033 0.000986 4.75696 9.54691 16.30073 -0.004905 -0.006561 -0.004483 2.14046 0.18221 13.89102 0.009963 0.008033 0.000986 1.49069 6.07648 16.54524 0.000897 -0.017096 0.000888 4.99211 3.84735 13.21484 0.007085 0.003689 -0.001137 5.09592 1.12619 16.54524 0.000897 -0.017096 0.000888 1.38687 8.79764 13.21484 0.007085 0.003689 -0.001137 1.43506 7.88034 15.48771 0.000171 -0.003149 0.001570 6.11670 2.00580 13.79977 -0.015150 0.007038 -0.018884 5.04030 2.93004 15.48771 0.000171 -0.003149 0.001570 2.51147 6.95610 13.79977 -0.015150 0.007038 -0.018884 0.17813 7.04037 15.16891 0.009646 -0.007409 -0.000888 0.33498 2.39071 14.44042 0.011247 0.002553 -0.001636 3.78337 2.09008 15.16891 0.009646 -0.007409 -0.000888 3.94021 7.34101 14.44042 0.011247 0.002553 -0.001636 1.10148 1.17108 19.85906 -0.002171 0.006032 0.001094 1.21338 6.95554 21.68209 -0.006203 -0.000532 0.008830 4.70671 6.12138 19.85906 -0.002171 0.006032 0.001094 4.81861 2.00525 21.68209 -0.006203 -0.000532 0.008830 2.08264 0.05068 20.45609 -0.016411 0.007988 0.006714 2.08749 8.20794 21.57728 -0.008726 -0.004284 0.002682 5.68787 5.00098 20.45609 -0.016411 0.007988 0.006714 5.69273 3.25764 21.57728 -0.008726 -0.004284 0.002682 0.94807 4.96416 20.55848 -0.008016 0.000085 0.005875 0.98306 3.21010 21.56132 0.017705 -0.007770 0.003778 4.55330 0.01386 20.55848 -0.008016 0.000085 0.005875 4.58829 8.16039 21.56132 0.017705 -0.007770 0.003778 1.92270 6.10780 19.97374 0.003243 0.002361 0.001572 1.83510 1.95786 21.69772 0.001254 0.019498 0.002911 5.52793 1.15751 19.97374 0.003243 0.002361 0.001572 5.44033 6.90816 21.69772 0.001254 0.019498 0.002911 2.68455 5.65959 23.47339 0.003929 0.006654 -0.010582 2.47400 3.15011 18.90109 0.008756 0.011417 0.011315 6.28979 0.70929 23.47339 0.003929 0.006654 -0.010582 6.07924 8.10041 18.90109 0.008756 0.011417 0.011315 0.01538 -0.47963 23.86340 -0.010871 -0.010867 0.007075 0.48043 7.98304 18.91926 -0.020996 0.009061 0.006843 3.62062 4.47066 23.86340 -0.010871 -0.010867 0.007075 4.08566 3.03275 18.91926 -0.020996 0.009061 0.006843 ----------------------------------------------------------------------------------- total drift: -0.015237 0.036948 0.026924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7811648831 eV energy without entropy= -504.7811648539 energy(sigma->0) = -504.78116487 d Force = 0.2263316E-04[-0.191E-04, 0.644E-04] d Energy = 0.1491270E-04 0.772E-05 d Force = 0.9499423E+00[ 0.950E+00, 0.950E+00] d Ewald = 0.9499424E+00-0.127E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1834495E-03 (-0.3637243E-02) number of electron 320.0000011 magnetization augmentation part 24.2903168 magnetization free energy = -0.499474384073E+03 energy without entropy= -0.499474384047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8009641E-04 (-0.9210425E-04) number of electron 320.0000011 magnetization augmentation part 24.2898905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 1.1784 free energy = -0.499474464169E+03 energy without entropy= -0.499474464142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7775583E-05 (-0.2208424E-05) number of electron 320.0000011 magnetization augmentation part 24.2898905 magnetization free energy = -0.499474456394E+03 energy without entropy= -0.499474456367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6347 2 -41.6347 3 -44.6118 4 -44.6118 5-100.0804 6 -96.0037 7-100.0804 8 -96.0037 9 -79.8563 10 -75.6667 11 -79.8563 12 -75.6667 13 -80.1760 14 -75.2716 15 -80.1760 16 -75.2716 17 -79.4094 18 -76.1503 19 -79.4094 20 -76.1503 21 -79.7597 22 -75.9098 23 -79.7597 24 -75.9098 25 -78.5479 26 -77.0732 27 -78.5479 28 -77.0732 29 -78.4229 30 -76.6298 31 -78.4229 32 -76.6298 33 -77.5457 34 -77.2861 35 -77.5457 36 -77.2861 37 -80.7362 38 -80.7531 39 -80.7362 40 -80.7531 41 -80.7078 42 -80.5481 43 -80.7078 44 -80.5481 45 -81.6573 46 -79.8965 47 -81.6573 48 -79.8965 49 -42.4859 50 -39.3617 51 -42.4859 52 -39.3617 53 -42.3240 54 -40.4771 55 -42.3240 56 -40.4771 57 -42.2926 58 -39.8444 59 -42.2926 60 -39.8444 61 -41.8980 62 -39.7382 63 -41.8980 64 -39.7382 65 -41.3664 66 -39.6897 67 -41.3664 68 -39.6897 69 -40.0250 70 -41.0000 71 -40.0250 72 -41.0000 73 -43.7354 74 -44.1890 75 -43.7354 76 -44.1890 77 -44.1008 78 -44.1452 79 -44.1008 80 -44.1452 81 -44.0257 82 -44.0783 83 -44.0257 84 -44.0783 85 -43.4522 86 -44.0270 87 -43.4522 88 -44.0270 89 -45.5253 90 -43.2840 91 -45.5253 92 -43.2840 93 -45.4748 94 -43.2431 95 -45.4748 96 -43.2431 E-fermi : -1.7084 XC(G=0): -4.2310 alpha+bet : -3.1374 Fermi energy: -1.7084054231 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5250 2.00000 2 -28.5070 2.00000 3 -26.3601 2.00000 4 -26.3511 2.00000 5 -25.7199 2.00000 6 -25.6278 2.00000 7 -25.5123 2.00000 8 -25.4343 2.00000 9 -25.4136 2.00000 10 -25.1877 2.00000 11 -25.0568 2.00000 12 -25.0138 2.00000 13 -24.6188 2.00000 14 -24.6109 2.00000 15 -24.4115 2.00000 16 -24.3893 2.00000 17 -24.3882 2.00000 18 -24.3661 2.00000 19 -24.3210 2.00000 20 -24.3119 2.00000 21 -24.1423 2.00000 22 -24.0368 2.00000 23 -23.3120 2.00000 24 -23.2879 2.00000 25 -23.1503 2.00000 26 -23.1478 2.00000 27 -22.1680 2.00000 28 -22.1676 2.00000 29 -21.8186 2.00000 30 -21.8120 2.00000 31 -21.6015 2.00000 32 -21.5186 2.00000 33 -21.2874 2.00000 34 -21.1807 2.00000 35 -20.3486 2.00000 36 -20.2885 2.00000 37 -20.2579 2.00000 38 -20.2260 2.00000 39 -20.0809 2.00000 40 -20.0077 2.00000 41 -14.8426 2.00000 42 -14.4469 2.00000 43 -14.2242 2.00000 44 -14.2008 2.00000 45 -13.8567 2.00000 46 -13.7287 2.00000 47 -13.4598 2.00000 48 -13.1326 2.00000 49 -12.9551 2.00000 50 -12.8489 2.00000 51 -12.8370 2.00000 52 -12.7951 2.00000 53 -12.5951 2.00000 54 -12.5631 2.00000 55 -12.0724 2.00000 56 -11.8532 2.00000 57 -11.7688 2.00000 58 -11.6241 2.00000 59 -11.5717 2.00000 60 -11.3314 2.00000 61 -11.2996 2.00000 62 -11.2153 2.00000 63 -11.0218 2.00000 64 -10.8560 2.00000 65 -10.8045 2.00000 66 -10.7339 2.00000 67 -10.7022 2.00000 68 -10.6706 2.00000 69 -10.5871 2.00000 70 -10.4567 2.00000 71 -10.4085 2.00000 72 -10.2174 2.00000 73 -10.1632 2.00000 74 -10.0439 2.00000 75 -10.0273 2.00000 76 -10.0175 2.00000 77 -9.9671 2.00000 78 -9.7544 2.00000 79 -9.7494 2.00000 80 -9.7481 2.00000 81 -9.7115 2.00000 82 -9.5973 2.00000 83 -9.5907 2.00000 84 -9.4607 2.00000 85 -9.1692 2.00000 86 -8.8681 2.00000 87 -8.7139 2.00000 88 -8.6843 2.00000 89 -8.5032 2.00000 90 -8.4943 2.00000 91 -8.4697 2.00000 92 -8.3481 2.00000 93 -8.3480 2.00000 94 -8.3228 2.00000 95 -8.2026 2.00000 96 -8.1466 2.00000 97 -8.0893 2.00000 98 -8.0635 2.00000 99 -7.9730 2.00000 100 -7.9680 2.00000 101 -7.9064 2.00000 102 -7.9041 2.00000 103 -7.8851 2.00000 104 -7.8280 2.00000 105 -7.8155 2.00000 106 -7.7953 2.00000 107 -7.7440 2.00000 108 -7.7433 2.00000 109 -7.7224 2.00000 110 -7.5142 2.00000 111 -7.5066 2.00000 112 -7.4638 2.00000 113 -7.4391 2.00000 114 -7.3098 2.00000 115 -7.1210 2.00000 116 -6.9287 2.00000 117 -6.7833 2.00000 118 -6.7577 2.00000 119 -6.7422 2.00000 120 -6.7030 2.00000 121 -6.7004 2.00000 122 -6.6758 2.00000 123 -6.4742 2.00000 124 -6.4711 2.00000 125 -6.3314 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----------------------------------------------------------------------------------------------- -.524E+01 0.457E+02 0.143E+03 0.583E-12 0.369E-12 0.195E-12 0.523E+01 -.457E+02 -.143E+03 -.897E-02 0.408E-01 -.648E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20983 -0.11868 15.12188 0.015878 -0.004644 0.009795 3.39541 4.83162 15.12188 0.015878 -0.004644 0.009795 6.93229 9.13611 21.22880 0.004360 0.004817 0.010419 3.32705 4.18581 21.22880 0.004360 0.004817 0.010419 3.24282 8.18843 19.01231 -0.022122 0.010169 0.001447 3.83340 1.51456 12.62244 -0.001762 0.005895 -0.011353 6.84806 3.23813 19.01231 -0.022122 0.010169 0.001447 0.22817 6.46485 12.62244 -0.001762 0.005895 -0.011353 0.87697 2.44015 18.79441 -0.009489 0.016264 -0.001843 6.34361 7.40791 12.30885 0.003454 -0.007486 0.010818 4.48220 7.39045 18.79441 -0.009489 0.016264 -0.001843 2.73837 2.45761 12.30885 0.003454 -0.007486 0.010818 3.32440 8.74154 20.48198 0.015391 -0.004367 -0.013810 3.91180 0.36117 11.76107 0.000185 0.005554 0.001884 6.92964 3.79125 20.48198 0.015391 -0.004367 -0.013810 0.30657 5.31146 11.76107 0.000185 0.005554 0.001884 3.11877 9.33078 18.13591 0.010052 -0.003082 0.012757 3.59073 0.99064 14.09176 -0.005276 0.001911 -0.001188 6.72400 4.38048 18.13591 0.010052 -0.003082 0.012757 -0.01451 5.94094 14.09176 -0.005276 0.001911 -0.001188 2.07335 7.27890 18.96051 -0.007441 -0.009267 -0.000387 5.13707 2.27838 12.69811 0.008187 0.002368 0.008320 5.67859 2.32861 18.96051 -0.007441 -0.009267 -0.000387 1.53184 7.22867 12.69811 0.008187 0.002368 0.008320 1.15141 0.61298 16.55170 -0.004087 0.014115 0.000467 5.43074 8.79450 14.21087 0.004149 -0.012257 -0.005294 4.75664 5.56327 16.55170 -0.004087 0.014115 0.000467 1.82550 3.84420 14.21087 0.004149 -0.012257 -0.005294 1.86905 5.16776 16.63392 0.006250 -0.001187 -0.000210 4.88743 4.62073 13.84380 -0.009039 -0.008236 -0.001384 5.47429 0.21747 16.63392 0.006250 -0.001187 -0.000210 1.28219 9.57102 13.84380 -0.009039 -0.008236 -0.001384 0.53618 7.72927 15.86435 0.004083 0.000827 -0.002007 6.71516 1.90499 14.64629 -0.003059 -0.012831 0.011581 4.14141 2.77898 15.86435 0.004083 0.000827 -0.002007 3.10993 6.85529 14.64629 -0.003059 -0.012831 0.011581 1.25984 0.57682 20.65601 -0.000093 -0.004273 0.000550 1.24515 7.89352 22.01160 -0.007131 0.002251 -0.020787 4.86508 5.52712 20.65601 -0.000093 -0.004273 0.000550 4.85038 2.94323 22.01160 -0.007131 0.002251 -0.020787 1.75457 5.51044 20.78574 -0.004038 -0.008339 -0.015621 1.83292 2.90856 21.97975 -0.010994 -0.001786 0.010550 5.35981 0.56014 20.78574 -0.004038 -0.008339 -0.015621 5.43816 7.85885 21.97975 -0.010994 -0.001786 0.010550 3.42906 5.11667 23.16237 -0.004680 -0.005466 -0.010317 3.29393 3.37266 19.40275 0.005211 -0.003345 -0.003962 7.03429 0.16638 23.16237 -0.004680 -0.005466 -0.010317 6.89916 8.32296 19.40275 0.005211 -0.003345 -0.003962 0.94560 1.33796 17.16816 0.002705 -0.003689 -0.002211 5.76376 8.26092 13.37552 -0.001895 0.006023 0.002587 4.55084 6.28826 17.16816 0.002705 -0.003689 -0.002211 2.15853 3.31062 13.37552 -0.001895 0.006023 0.002587 1.85928 0.08759 16.97224 0.003367 0.003390 0.000370 4.74419 9.44975 13.91633 0.005906 -0.002406 -0.000919 5.46452 5.03789 16.97224 0.003367 0.003390 0.000370 1.13896 4.49945 13.91633 0.005906 -0.002406 -0.000919 1.15199 4.59617 16.30014 0.002016 -0.001039 -0.001296 5.74588 5.13260 13.89110 0.007236 0.007469 0.002127 4.75722 9.54647 16.30014 0.002016 -0.001039 -0.001296 2.14064 0.18230 13.89110 0.007236 0.007469 0.002127 1.49080 6.07584 16.54526 -0.003741 -0.003733 0.000221 4.99224 3.84749 13.21499 0.005714 0.004735 0.000246 5.09603 1.12555 16.54526 -0.003741 -0.003733 0.000221 1.38700 8.79779 13.21499 0.005714 0.004735 0.000246 1.43534 7.88010 15.48810 0.003331 -0.002619 0.000922 6.11649 2.00573 13.79964 -0.008684 0.004530 -0.006327 5.04058 2.92981 15.48810 0.003331 -0.002619 0.000922 2.51126 6.95603 13.79964 -0.008684 0.004530 -0.006327 0.17842 7.04026 15.16889 0.010607 -0.005047 0.001583 0.33491 2.39072 14.44058 0.007093 -0.000875 0.000772 3.78365 2.08996 15.16889 0.010607 -0.005047 0.001583 3.94015 7.34102 14.44058 0.007093 -0.000875 0.000772 1.10145 1.17151 19.85909 -0.001759 0.003604 0.003159 1.21288 6.95548 21.68194 -0.004929 -0.004898 0.006623 4.70669 6.12181 19.85909 -0.001759 0.003604 0.003159 4.81812 2.00519 21.68194 -0.004929 -0.004898 0.006623 2.08264 0.05118 20.45617 -0.010022 0.003004 0.004219 2.08715 8.20781 21.57680 -0.007296 -0.004967 0.001993 5.68787 5.00147 20.45617 -0.010022 0.003004 0.004219 5.69239 3.25752 21.57680 -0.007296 -0.004967 0.001993 0.94798 4.96402 20.55878 -0.007350 0.000611 0.005619 0.98306 3.21008 21.56139 0.006992 -0.004387 -0.001260 4.55322 0.01373 20.55878 -0.007350 0.000611 0.005619 4.58829 8.16037 21.56139 0.006992 -0.004387 -0.001260 1.92252 6.10767 19.97368 0.003724 0.003088 0.002277 1.83501 1.95816 21.69737 0.001200 0.005829 -0.000372 5.52776 1.15738 19.97368 0.003724 0.003088 0.002277 5.44025 6.90845 21.69737 0.001200 0.005829 -0.000372 2.68489 5.65999 23.47294 0.005970 0.005573 -0.011882 2.47394 3.15045 18.90114 0.006266 0.009738 0.008593 6.29012 0.70970 23.47294 0.005970 0.005573 -0.011882 6.07917 8.10075 18.90114 0.006266 0.009738 0.008593 0.01431 -0.48023 23.86367 -0.012257 -0.002691 -0.002143 0.48000 7.98299 18.91943 -0.002181 0.001148 -0.005328 3.61954 4.47006 23.86367 -0.012257 -0.002691 -0.002143 4.08523 3.03270 18.91943 -0.002181 0.001148 -0.005328 ----------------------------------------------------------------------------------- total drift: -0.018894 0.031381 0.022593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7815091951 eV energy without entropy= -504.7815091685 energy(sigma->0) = -504.78150918 d Force = 0.3392380E-03[ 0.212E-03, 0.466E-03] d Energy = 0.3443120E-03-0.507E-05 d Force =-0.3709559E+01[-0.371E+01,-0.371E+01] d Ewald =-0.3709559E+01 0.752E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000344 1 .order -0.000339 -0.000466 -0.000212 (g-gl).g = 0.174E-02 g.g = 0.213E-02 gl.gl = 0.403E-02 g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho = 0.227E-03 gamma = 0.43099 trial = 0.20976 opt step = 0.38447 (harmonic = 0.38447) maximal distance =0.00090532 next E = -504.781592 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3106637E-04 (-0.2462829E-02) number of electron 320.0000011 magnetization augmentation part 24.2910369 magnetization free energy = -0.499474433103E+03 energy without entropy= -0.499474433079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4791556E-04 (-0.5817465E-04) number of electron 320.0000011 magnetization augmentation part 24.2906495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 1.2217 free energy = -0.499474481018E+03 energy without entropy= -0.499474480994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6246046E-05 (-0.1486608E-05) number of electron 320.0000011 magnetization augmentation part 24.2906495 magnetization free energy = -0.499474474772E+03 energy without entropy= -0.499474474748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6329 2 -41.6329 3 -44.6113 4 -44.6113 5-100.0779 6 -96.0041 7-100.0779 8 -96.0041 9 -79.8538 10 -75.6670 11 -79.8538 12 -75.6670 13 -80.1758 14 -75.2755 15 -80.1758 16 -75.2755 17 -79.4100 18 -76.1478 19 -79.4100 20 -76.1478 21 -79.7527 22 -75.9107 23 -79.7527 24 -75.9107 25 -78.5461 26 -77.0728 27 -78.5461 28 -77.0728 29 -78.4213 30 -76.6293 31 -78.4213 32 -76.6293 33 -77.5426 34 -77.2836 35 -77.5426 36 -77.2836 37 -80.7352 38 -80.7527 39 -80.7352 40 -80.7527 41 -80.7069 42 -80.5486 43 -80.7069 44 -80.5486 45 -81.6579 46 -79.8947 47 -81.6579 48 -79.8947 49 -42.4826 50 -39.3633 51 -42.4826 52 -39.3633 53 -42.3230 54 -40.4769 55 -42.3230 56 -40.4769 57 -42.2891 58 -39.8423 59 -42.2891 60 -39.8423 61 -41.8993 62 -39.7382 63 -41.8993 64 -39.7382 65 -41.3645 66 -39.6837 67 -41.3645 68 -39.6837 69 -40.0203 70 -40.9968 71 -40.0203 72 -40.9968 73 -43.7327 74 -44.1900 75 -43.7327 76 -44.1900 77 -44.1027 78 -44.1448 79 -44.1027 80 -44.1448 81 -44.0258 82 -44.0820 83 -44.0258 84 -44.0820 85 -43.4489 86 -44.0303 87 -43.4489 88 -44.0303 89 -45.5251 90 -43.2829 91 -45.5251 92 -43.2829 93 -45.4728 94 -43.2452 95 -45.4728 96 -43.2452 E-fermi : -1.7098 XC(G=0): -4.2257 alpha+bet : -3.1374 Fermi energy: -1.7098200426 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5239 2.00000 2 -28.5060 2.00000 3 -26.3597 2.00000 4 -26.3506 2.00000 5 -25.7202 2.00000 6 -25.6276 2.00000 7 -25.5124 2.00000 8 -25.4346 2.00000 9 -25.4142 2.00000 10 -25.1875 2.00000 11 -25.0575 2.00000 12 -25.0141 2.00000 13 -24.6188 2.00000 14 -24.6112 2.00000 15 -24.4135 2.00000 16 -24.3914 2.00000 17 -24.3842 2.00000 18 -24.3643 2.00000 19 -24.3192 2.00000 20 -24.3094 2.00000 21 -24.1440 2.00000 22 -24.0371 2.00000 23 -23.3102 2.00000 24 -23.2861 2.00000 25 -23.1490 2.00000 26 -23.1465 2.00000 27 -22.1649 2.00000 28 -22.1646 2.00000 29 -21.8146 2.00000 30 -21.8079 2.00000 31 -21.6014 2.00000 32 -21.5187 2.00000 33 -21.2866 2.00000 34 -21.1799 2.00000 35 -20.3523 2.00000 36 -20.2944 2.00000 37 -20.2592 2.00000 38 -20.2271 2.00000 39 -20.0796 2.00000 40 -20.0049 2.00000 41 -14.8406 2.00000 42 -14.4450 2.00000 43 -14.2230 2.00000 44 -14.1996 2.00000 45 -13.8554 2.00000 46 -13.7282 2.00000 47 -13.4591 2.00000 48 -13.1338 2.00000 49 -12.9556 2.00000 50 -12.8488 2.00000 51 -12.8376 2.00000 52 -12.7941 2.00000 53 -12.5966 2.00000 54 -12.5640 2.00000 55 -12.0711 2.00000 56 -11.8520 2.00000 57 -11.7677 2.00000 58 -11.6225 2.00000 59 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-7.5140 2.00000 111 -7.5047 2.00000 112 -7.4623 2.00000 113 -7.4390 2.00000 114 -7.3084 2.00000 115 -7.1202 2.00000 116 -6.9270 2.00000 117 -6.7824 2.00000 118 -6.7571 2.00000 119 -6.7421 2.00000 120 -6.7017 2.00000 121 -6.7000 2.00000 122 -6.6744 2.00000 123 -6.4739 2.00000 124 -6.4701 2.00000 125 -6.3292 2.00000 126 -6.3067 2.00000 127 -6.2264 2.00000 128 -6.2256 2.00000 129 -6.1746 2.00000 130 -6.0333 2.00000 131 -6.0284 2.00000 132 -5.9739 2.00000 133 -5.3759 2.00000 134 -5.3148 2.00000 135 -5.3143 2.00000 136 -5.1961 2.00000 137 -5.0313 2.00000 138 -4.9700 2.00000 139 -4.8356 2.00000 140 -4.7404 2.00000 141 -4.5024 2.00000 142 -4.4719 2.00000 143 -4.4048 2.00000 144 -4.2682 2.00000 145 -4.2484 2.00000 146 -4.1387 2.00000 147 -3.9107 2.00000 148 -3.8846 2.00000 149 -3.7808 2.00000 150 -3.7751 2.00000 151 -3.6734 2.00000 152 -3.6551 2.00000 153 -3.5354 2.00000 154 -3.4132 2.00000 155 -2.4382 2.00000 156 -2.3773 2.00000 157 -2.2282 2.00000 158 -2.1245 2.00000 159 -1.9197 2.00000 160 -1.8932 2.00000 161 -1.5303 0.00000 162 -0.3385 0.00000 163 -0.0171 0.00000 164 0.3520 0.00000 165 1.0505 0.00000 166 1.2469 0.00000 167 1.4676 0.00000 168 1.8559 0.00000 169 1.9380 0.00000 170 1.9727 0.00000 171 1.9912 0.00000 172 2.2092 0.00000 173 2.4475 0.00000 174 2.5295 0.00000 175 2.6849 0.00000 176 2.7547 0.00000 177 2.8429 0.00000 178 2.9625 0.00000 179 2.9963 0.00000 180 3.0083 0.00000 181 3.0156 0.00000 182 3.1624 0.00000 183 3.1749 0.00000 184 3.2702 0.00000 185 3.3273 0.00000 186 3.4802 0.00000 187 3.5813 0.00000 188 3.7508 0.00000 189 3.7592 0.00000 190 3.7965 0.00000 191 3.8090 0.00000 192 3.9423 0.00000 193 4.1077 0.00000 194 4.1137 0.00000 195 4.1689 0.00000 196 4.2020 0.00000 197 4.2972 0.00000 198 4.4787 0.00000 199 4.5520 0.00000 200 4.6372 0.00000 201 4.7184 0.00000 202 4.9428 0.00000 203 4.9659 0.00000 204 5.0391 0.00000 205 5.1776 0.00000 206 5.2249 0.00000 207 5.2736 0.00000 208 5.3102 0.00000 209 5.3461 0.00000 210 5.3598 0.00000 211 5.4790 0.00000 212 5.4798 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78551.44621 78913.35614-85446.10982 -404.84095 391.87094 323.94285 Hartree 83322.35157 83648.87541-77692.39094 -203.31398 190.16492 186.99754 E(xc) -1470.59168 -1470.13953 -1473.74149 -1.00715 1.05332 0.88381 Local ************************158773.17867 568.31294 -541.35886 -482.97160 n-local -843.03795 -835.74792 -856.77148 -2.86303 0.86333 1.01282 augment 206.87675 209.09740 219.96585 2.54943 -2.64763 -1.71171 Kinetic 6064.52480 6083.32102 6265.59973 41.71001 -39.79072 -29.06598 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72340 -6.47486 -5.84973 0.07408 -0.10689 -0.01099 ------------------------------------------------------------------------------------- Total 2.96356 0.76736 -3.38058 0.62134 0.04842 -0.92325 in kB 2.55815 0.66239 -2.91812 0.53634 0.04179 -0.79695 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.202E+02 -.581E+02 0.250E+03 -.186E+01 0.569E+01 -.596E+01 0.364E-04 0.199E-03 0.450E-03 -.334E+02 0.219E+02 -.640E+01 0.398E+02 -.246E+02 0.252E+01 -.637E+01 0.268E+01 0.383E+01 -.343E-03 -.120E-03 0.103E-02 ----------------------------------------------------------------------------------------------- -.515E+01 0.457E+02 0.143E+03 -.156E-12 0.185E-12 -.184E-11 0.515E+01 -.457E+02 -.143E+03 -.676E-02 0.295E-01 -.717E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20942 -0.11879 15.12202 0.012646 -0.005259 0.011900 3.39582 4.83151 15.12202 0.012646 -0.005259 0.011900 6.93237 9.13626 21.22895 0.003571 0.003512 0.006357 3.32713 4.18597 21.22895 0.003571 0.003512 0.006357 3.24284 8.18881 19.01241 -0.038231 -0.026479 0.006591 3.83352 1.51455 12.62215 -0.004791 0.023180 0.018429 6.84807 3.23851 19.01241 -0.038231 -0.026479 0.006591 0.22829 6.46485 12.62215 -0.004791 0.023180 0.018429 0.87682 2.44022 18.79446 -0.002255 0.016111 -0.003567 6.34376 7.40790 12.30890 0.003196 -0.007240 0.007574 4.48205 7.39051 18.79446 -0.002255 0.016111 -0.003567 2.73853 2.45761 12.30890 0.003196 -0.007240 0.007574 3.32401 8.74133 20.48193 0.017130 0.000739 -0.007189 3.91205 0.36154 11.76117 0.001504 -0.015637 -0.015170 6.92924 3.79103 20.48193 0.017130 0.000739 -0.007189 0.30682 5.31183 11.76117 0.001504 -0.015637 -0.015170 3.11852 9.33074 18.13624 0.011690 0.016296 -0.000164 3.59082 0.99067 14.09191 -0.004052 0.002251 -0.010056 6.72375 4.38045 18.13624 0.011690 0.016296 -0.000164 -0.01441 5.94097 14.09191 -0.004052 0.002251 -0.010056 2.07325 7.27886 18.96028 0.002067 -0.002888 0.002012 5.13711 2.27833 12.69813 0.012516 0.005133 0.008436 5.67849 2.32856 18.96028 0.002067 -0.002888 0.002012 1.53188 7.22862 12.69813 0.012516 0.005133 0.008436 1.15171 0.61307 16.55157 -0.005935 0.020545 0.004376 5.43080 8.79444 14.21077 0.005243 -0.011010 -0.001232 4.75695 5.56337 16.55157 -0.005935 0.020545 0.004376 1.82556 3.84414 14.21077 0.005243 -0.011010 -0.001232 1.86914 5.16753 16.63395 0.003832 -0.017164 -0.000810 4.88745 4.62080 13.84401 -0.003829 -0.008159 -0.005947 5.47437 0.21723 16.63395 0.003832 -0.017164 -0.000810 1.28221 9.57110 13.84401 -0.003829 -0.008159 -0.005947 0.53642 7.72924 15.86457 -0.000683 -0.002954 -0.004449 6.71517 1.90477 14.64670 -0.007987 -0.007166 -0.001993 4.14165 2.77895 15.86457 -0.000683 -0.002954 -0.004449 3.10994 6.85506 14.64670 -0.007987 -0.007166 -0.001993 1.25992 0.57697 20.65599 -0.007138 0.002373 0.000351 1.24492 7.89341 22.01124 -0.009746 0.008015 -0.018165 4.86516 5.52726 20.65599 -0.007138 0.002373 0.000351 4.85016 2.94312 22.01124 -0.009746 0.008015 -0.018165 1.75453 5.51031 20.78583 -0.004945 -0.007879 -0.017151 1.83270 2.90848 21.97950 0.001204 0.007043 0.020665 5.35977 0.56002 20.78583 -0.004945 -0.007879 -0.017151 5.43794 7.85878 21.97950 0.001204 0.007043 0.020665 3.42913 5.11644 23.16229 -0.005121 -0.011057 -0.000758 3.29400 3.37287 19.40246 -0.008366 0.006357 0.009607 7.03436 0.16614 23.16229 -0.005121 -0.011057 -0.000758 6.89923 8.32317 19.40246 -0.008366 0.006357 0.009607 0.94553 1.33792 17.16826 0.003350 -0.007234 -0.005778 5.76380 8.26098 13.37559 -0.001410 0.004721 0.000549 4.55076 6.28821 17.16826 0.003350 -0.007234 -0.005778 2.15857 3.31068 13.37559 -0.001410 0.004721 0.000549 1.85966 0.08793 16.97220 0.004211 0.001999 0.000507 4.74435 9.44976 13.91632 0.004470 -0.000833 -0.001055 5.46489 5.03823 16.97220 0.004211 0.001999 0.000507 1.13912 4.49947 13.91632 0.004470 -0.000833 -0.001055 1.15220 4.59580 16.29965 0.007629 0.003210 0.001165 5.74603 5.13267 13.89116 0.005032 0.007105 0.003340 4.75744 9.54610 16.29965 0.007629 0.003210 0.001165 2.14079 0.18238 13.89116 0.005032 0.007105 0.003340 1.49089 6.07531 16.54529 -0.007745 0.007434 -0.000427 4.99235 3.84761 13.21511 0.004460 0.005957 0.001889 5.09612 1.12502 16.54529 -0.007745 0.007434 -0.000427 1.38712 8.79791 13.21511 0.004460 0.005957 0.001889 1.43557 7.87991 15.48843 0.006205 -0.002234 0.000486 6.11632 2.00567 13.79952 -0.003179 0.002317 0.004662 5.04081 2.92961 15.48843 0.006205 -0.002234 0.000486 2.51109 6.95597 13.79952 -0.003179 0.002317 0.004662 0.17865 7.04016 15.16888 0.011458 -0.002837 0.004082 0.33486 2.39073 14.44071 0.003423 -0.003845 0.002917 3.78389 2.08987 15.16888 0.011458 -0.002837 0.004082 3.94010 7.34102 14.44071 0.003423 -0.003845 0.002917 1.10144 1.17187 19.85912 -0.001741 0.001911 0.004628 1.21246 6.95543 21.68183 -0.004114 -0.008795 0.004490 4.70667 6.12217 19.85912 -0.001741 0.001911 0.004628 4.81770 2.00514 21.68183 -0.004114 -0.008795 0.004490 2.08264 0.05159 20.45623 -0.004793 -0.001152 0.002091 2.08687 8.20771 21.57639 -0.006419 -0.005584 0.000913 5.68787 5.00188 20.45623 -0.004793 -0.001152 0.002091 5.69210 3.25741 21.57639 -0.006419 -0.005584 0.000913 0.94791 4.96391 20.55904 -0.006816 0.001125 0.005412 0.98306 3.21006 21.56145 -0.002290 -0.001432 -0.005713 4.55314 0.01362 20.55904 -0.006816 0.001125 0.005412 4.58829 8.16035 21.56145 -0.002290 -0.001432 -0.005713 1.92238 6.10757 19.97363 0.004101 0.003887 0.002477 1.83494 1.95841 21.69708 0.000979 -0.005809 -0.003531 5.52762 1.15727 19.97363 0.004101 0.003887 0.002477 5.44017 6.90870 21.69708 0.000979 -0.005809 -0.003531 2.68517 5.66033 23.47256 0.007698 0.004496 -0.013170 2.47388 3.15074 18.90118 0.003986 0.008578 0.005972 6.29040 0.71003 23.47256 0.007698 0.004496 -0.013170 6.07912 8.10103 18.90118 0.003986 0.008578 0.005972 0.01341 -0.48074 23.86389 -0.013858 0.003835 -0.009711 0.47964 7.98295 18.91956 0.013843 -0.005482 -0.015845 3.61864 4.46956 23.86389 -0.013858 0.003835 -0.009711 4.08488 3.03266 18.91956 0.013843 -0.005482 -0.015845 ----------------------------------------------------------------------------------- total drift: -0.008455 0.027452 0.023869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7815996112 eV energy without entropy= -504.7815995868 energy(sigma->0) = -504.78159960 d Force = 0.9087247E-04[ 0.519E-05, 0.177E-03] d Energy = 0.9041609E-04 0.456E-06 d Force =-0.3089737E+01[-0.309E+01,-0.309E+01] d Ewald =-0.3089737E+01-0.415E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1099310E-03 (-0.2063508E-02) number of electron 320.0000011 magnetization augmentation part 24.2912985 magnetization free energy = -0.499474590949E+03 energy without entropy= -0.499474590925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3770256E-04 (-0.4525429E-04) number of electron 320.0000011 magnetization augmentation part 24.2911466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 1.0878 free energy = -0.499474628652E+03 energy without entropy= -0.499474628627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3103345E-05 (-0.9189290E-06) number of electron 320.0000011 magnetization augmentation part 24.2911466 magnetization free energy = -0.499474625549E+03 energy without entropy= -0.499474625523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6313 2 -41.6313 3 -44.6109 4 -44.6109 5-100.0759 6 -96.0041 7-100.0759 8 -96.0041 9 -79.8490 10 -75.6687 11 -79.8490 12 -75.6687 13 -80.1751 14 -75.2735 15 -80.1751 16 -75.2735 17 -79.4069 18 -76.1470 19 -79.4069 20 -76.1470 21 -79.7535 22 -75.9111 23 -79.7535 24 -75.9111 25 -78.5446 26 -77.0724 27 -78.5446 28 -77.0724 29 -78.4197 30 -76.6287 31 -78.4197 32 -76.6287 33 -77.5412 34 -77.2809 35 -77.5412 36 -77.2809 37 -80.7350 38 -80.7533 39 -80.7350 40 -80.7533 41 -80.7065 42 -80.5489 43 -80.7065 44 -80.5489 45 -81.6589 46 -79.8932 47 -81.6589 48 -79.8932 49 -42.4844 50 -39.3661 51 -42.4844 52 -39.3661 53 -42.3193 54 -40.4753 55 -42.3193 56 -40.4753 57 -42.2883 58 -39.8383 59 -42.2883 60 -39.8383 61 -41.8961 62 -39.7398 63 -41.8961 64 -39.7398 65 -41.3627 66 -39.6792 67 -41.3627 68 -39.6792 69 -40.0184 70 -40.9922 71 -40.0184 72 -40.9922 73 -43.7312 74 -44.1905 75 -43.7312 76 -44.1905 77 -44.1040 78 -44.1465 79 -44.1040 80 -44.1465 81 -44.0269 82 -44.0830 83 -44.0269 84 -44.0830 85 -43.4484 86 -44.0300 87 -43.4484 88 -44.0300 89 -45.5263 90 -43.2827 91 -45.5263 92 -43.2827 93 -45.4747 94 -43.2426 95 -45.4747 96 -43.2426 E-fermi : -1.7100 XC(G=0): -4.2280 alpha+bet : -3.1374 Fermi energy: -1.7099563460 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5232 2.00000 2 -28.5053 2.00000 3 -26.3612 2.00000 4 -26.3521 2.00000 5 -25.7206 2.00000 6 -25.6281 2.00000 7 -25.5125 2.00000 8 -25.4351 2.00000 9 -25.4148 2.00000 10 -25.1879 2.00000 11 -25.0578 2.00000 12 -25.0143 2.00000 13 -24.6172 2.00000 14 -24.6094 2.00000 15 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1.2467 0.00000 167 1.4676 0.00000 168 1.8549 0.00000 169 1.9370 0.00000 170 1.9737 0.00000 171 1.9914 0.00000 172 2.2094 0.00000 173 2.4486 0.00000 174 2.5301 0.00000 175 2.6873 0.00000 176 2.7579 0.00000 177 2.8448 0.00000 178 2.9645 0.00000 179 2.9956 0.00000 180 3.0086 0.00000 181 3.0172 0.00000 182 3.1629 0.00000 183 3.1758 0.00000 184 3.2710 0.00000 185 3.3279 0.00000 186 3.4818 0.00000 187 3.5819 0.00000 188 3.7512 0.00000 189 3.7598 0.00000 190 3.7946 0.00000 191 3.8095 0.00000 192 3.9433 0.00000 193 4.1088 0.00000 194 4.1144 0.00000 195 4.1683 0.00000 196 4.2020 0.00000 197 4.2977 0.00000 198 4.4775 0.00000 199 4.5520 0.00000 200 4.6367 0.00000 201 4.7163 0.00000 202 4.9419 0.00000 203 4.9653 0.00000 204 5.0383 0.00000 205 5.1756 0.00000 206 5.2245 0.00000 207 5.2734 0.00000 208 5.3111 0.00000 209 5.3472 0.00000 210 5.3586 0.00000 211 5.4797 0.00000 212 5.4800 0.00000 213 5.5739 0.00000 214 5.6127 0.00000 215 5.6578 0.00000 216 5.6941 0.00000 217 5.7090 0.00000 218 5.7900 0.00000 219 5.8333 0.00000 220 5.8765 0.00000 221 5.9015 0.00000 222 5.9601 0.00000 223 5.9772 0.00000 224 6.0407 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5166 2.00000 2 -28.5076 2.00000 3 -26.3585 2.00000 4 -26.3540 2.00000 5 -25.7023 2.00000 6 -25.6578 2.00000 7 -25.4905 2.00000 8 -25.4533 2.00000 9 -25.3688 2.00000 10 -25.2555 2.00000 11 -25.0521 2.00000 12 -25.0312 2.00000 13 -24.6724 2.00000 14 -24.6597 2.00000 15 -24.4280 2.00000 16 -24.4139 2.00000 17 -24.4073 2.00000 18 -24.3962 2.00000 19 -24.2096 2.00000 20 -24.1758 2.00000 21 -24.1207 2.00000 22 -24.0409 2.00000 23 -23.3042 2.00000 24 -23.2920 2.00000 25 -23.1469 2.00000 26 -23.1457 2.00000 27 -22.1599 2.00000 28 -22.1597 2.00000 29 -21.8400 2.00000 30 -21.8394 2.00000 31 -21.5562 2.00000 32 -21.5142 2.00000 33 -21.2508 2.00000 34 -21.2006 2.00000 35 -20.3329 2.00000 36 -20.2985 2.00000 37 -20.2665 2.00000 38 -20.2553 2.00000 39 -20.0533 2.00000 40 -20.0165 2.00000 41 -14.8142 2.00000 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2.00000 93 -8.3121 2.00000 94 -8.2801 2.00000 95 -8.1998 2.00000 96 -8.1159 2.00000 97 -8.0906 2.00000 98 -8.0723 2.00000 99 -8.0463 2.00000 100 -8.0322 2.00000 101 -8.0061 2.00000 102 -7.9695 2.00000 103 -7.9262 2.00000 104 -7.8199 2.00000 105 -7.8055 2.00000 106 -7.7545 2.00000 107 -7.7224 2.00000 108 -7.7060 2.00000 109 -7.6564 2.00000 110 -7.5196 2.00000 111 -7.4849 2.00000 112 -7.4786 2.00000 113 -7.4392 2.00000 114 -7.4311 2.00000 115 -7.0581 2.00000 116 -7.0136 2.00000 117 -6.8094 2.00000 118 -6.8005 2.00000 119 -6.7216 2.00000 120 -6.7068 2.00000 121 -6.6701 2.00000 122 -6.6212 2.00000 123 -6.4056 2.00000 124 -6.3877 2.00000 125 -6.3309 2.00000 126 -6.3253 2.00000 127 -6.2649 2.00000 128 -6.1986 2.00000 129 -6.1734 2.00000 130 -6.1422 2.00000 131 -6.0834 2.00000 132 -6.0579 2.00000 133 -5.3838 2.00000 134 -5.3535 2.00000 135 -5.2964 2.00000 136 -5.2097 2.00000 137 -5.0054 2.00000 138 -4.9694 2.00000 139 -4.8161 2.00000 140 -4.7760 2.00000 141 -4.4898 2.00000 142 -4.4867 2.00000 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-0.006822 -0.003239 5.52755 1.15723 19.97362 0.002698 0.002376 0.001955 5.44013 6.90883 21.69681 0.001220 -0.006822 -0.003239 2.68548 5.66064 23.47211 0.007040 0.005141 -0.012913 2.47389 3.15106 18.90128 -0.002310 0.007127 0.001851 6.29071 0.71035 23.47211 0.007040 0.005141 -0.012913 6.07912 8.10136 18.90128 -0.002310 0.007127 0.001851 0.01254 -0.48109 23.86396 -0.013060 0.002216 -0.008119 0.47953 7.98286 18.91948 0.012044 -0.004563 -0.015115 3.61777 4.46921 23.86396 -0.013060 0.002216 -0.008119 4.08476 3.03256 18.91948 0.012044 -0.004563 -0.015115 ----------------------------------------------------------------------------------- total drift: -0.008051 0.026352 0.021968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7818164700 eV energy without entropy= -504.7818164440 energy(sigma->0) = -504.78181646 d Force = 0.2185554E-03[ 0.177E-03, 0.260E-03] d Energy = 0.2168588E-03 0.170E-05 d Force =-0.2821880E+01[-0.282E+01,-0.282E+01] d Ewald =-0.2821880E+01 0.312E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000217 1 .order -0.000219 -0.000260 -0.000177 (g-gl).g = 0.119E-02 g.g = 0.105E-02 gl.gl = 0.213E-02 g(Force) = 0.105E-02 g(Stress)= 0.000E+00 ortho = 0.297E-04 gamma = 0.56108 trial = 0.24470 opt step = 0.76689 (harmonic = 0.76689) maximal distance =0.00147355 next E = -504.782007 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1375459E-03 (-0.9422741E-02) number of electron 320.0000012 magnetization augmentation part 24.2921114 magnetization free energy = -0.499474491106E+03 energy without entropy= -0.499474491079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1727811E-03 (-0.2080726E-03) number of electron 320.0000012 magnetization augmentation part 24.2919160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 1.1087 free energy = -0.499474663887E+03 energy without entropy= -0.499474663858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1413278E-04 (-0.4964197E-05) number of electron 320.0000012 magnetization augmentation part 24.2920542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 1.0419 1.7312 free energy = -0.499474649754E+03 energy without entropy= -0.499474649723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3512414E-05 (-0.2215851E-05) number of electron 320.0000012 magnetization augmentation part 24.2920542 magnetization free energy = -0.499474646242E+03 energy without entropy= -0.499474646208E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6283 2 -41.6283 3 -44.6112 4 -44.6112 5-100.0724 6 -96.0028 7-100.0724 8 -96.0028 9 -79.8412 10 -75.6728 11 -79.8412 12 -75.6728 13 -80.1751 14 -75.2686 15 -80.1751 16 -75.2686 17 -79.4014 18 -76.1454 19 -79.4014 20 -76.1454 21 -79.7553 22 -75.9101 23 -79.7553 24 -75.9101 25 -78.5423 26 -77.0715 27 -78.5423 28 -77.0715 29 -78.4167 30 -76.6272 31 -78.4167 32 -76.6272 33 -77.5392 34 -77.2755 35 -77.5392 36 -77.2755 37 -80.7359 38 -80.7568 39 -80.7359 40 -80.7568 41 -80.7082 42 -80.5498 43 -80.7082 44 -80.5498 45 -81.6628 46 -79.8911 47 -81.6628 48 -79.8911 49 -42.4876 50 -39.3717 51 -42.4876 52 -39.3717 53 -42.3129 54 -40.4727 55 -42.3129 56 -40.4727 57 -42.2866 58 -39.8306 59 -42.2866 60 -39.8306 61 -41.8919 62 -39.7424 63 -41.8919 64 -39.7424 65 -41.3603 66 -39.6690 67 -41.3603 68 -39.6690 69 -40.0155 70 -40.9833 71 -40.0155 72 -40.9833 73 -43.7291 74 -44.1938 75 -43.7291 76 -44.1938 77 -44.1086 78 -44.1519 79 -44.1086 80 -44.1519 81 -44.0304 82 -44.0863 83 -44.0304 84 -44.0863 85 -43.4501 86 -44.0310 87 -43.4501 88 -44.0310 89 -45.5305 90 -43.2833 91 -45.5305 92 -43.2833 93 -45.4794 94 -43.2404 95 -45.4794 96 -43.2404 E-fermi : -1.7100 XC(G=0): -4.2281 alpha+bet : -3.1374 Fermi energy: -1.7099624643 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5228 2.00000 2 -28.5049 2.00000 3 -26.3658 2.00000 4 -26.3568 2.00000 5 -25.7232 2.00000 6 -25.6310 2.00000 7 -25.5142 2.00000 8 -25.4374 2.00000 9 -25.4174 2.00000 10 -25.1904 2.00000 11 -25.0596 2.00000 12 -25.0162 2.00000 13 -24.6152 2.00000 14 -24.6070 2.00000 15 -24.4134 2.00000 16 -24.3912 2.00000 17 -24.3773 2.00000 18 -24.3560 2.00000 19 -24.3186 2.00000 20 -24.3093 2.00000 21 -24.1454 2.00000 22 -24.0402 2.00000 23 -23.3078 2.00000 24 -23.2837 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----------------------------------------------------------------------------------------------- -.503E+01 0.460E+02 0.143E+03 -.199E-12 0.377E-12 -.158E-11 0.503E+01 -.459E+02 -.143E+03 -.187E-01 0.660E-02 0.101E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20795 -0.11925 15.12280 0.000659 -0.005239 0.011584 3.39729 4.83105 15.12280 0.000659 -0.005239 0.011584 6.93270 9.13677 21.22953 -0.002387 -0.000308 -0.004970 3.32746 4.18647 21.22953 -0.002387 -0.000308 -0.004970 3.24147 8.18877 19.01290 0.025206 -0.012363 -0.025176 3.83365 1.51539 12.62213 0.025214 -0.040485 0.011076 6.84671 3.23848 19.01290 0.025206 -0.012363 -0.025176 0.22841 6.46569 12.62213 0.025214 -0.040485 0.011076 0.87637 2.44098 18.79446 -0.014078 0.014511 0.001172 6.34426 7.40763 12.30931 -0.018949 0.017650 -0.009766 4.48161 7.39127 18.79446 -0.014078 0.014511 0.001172 2.73902 2.45734 12.30931 -0.018949 0.017650 -0.009766 3.32367 8.74082 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15.16899 0.008631 -0.001276 0.005398 0.33485 2.39060 14.44114 -0.019791 -0.019203 0.011204 3.78490 2.08953 15.16899 0.008631 -0.001276 0.005398 3.94009 7.34090 14.44114 -0.019791 -0.019203 0.011204 1.10133 1.17283 19.85934 -0.001996 0.002637 0.000392 1.21129 6.95498 21.68171 -0.002177 -0.006456 0.001548 4.70656 6.12312 19.85934 -0.001996 0.002637 0.000392 4.81652 2.00469 21.68171 -0.002177 -0.006456 0.001548 2.08246 0.05256 20.45646 0.005846 -0.008999 -0.003295 2.08593 8.20725 21.57543 0.007985 -0.001780 -0.007298 5.68770 5.00285 20.45646 0.005846 -0.008999 -0.003295 5.69117 3.25695 21.57543 0.007985 -0.001780 -0.007298 0.94748 4.96368 20.55986 -0.013820 -0.004514 -0.004565 0.98297 3.20996 21.56138 -0.011971 0.003121 -0.010262 4.55272 0.01338 20.55986 -0.013820 -0.004514 -0.004565 4.58821 8.16026 21.56138 -0.011971 0.003121 -0.010262 1.92218 6.10744 19.97359 -0.000361 -0.001468 0.001066 1.83479 1.95880 21.69624 0.001885 -0.008992 -0.002542 5.52742 1.15715 19.97359 -0.000361 -0.001468 0.001066 5.44003 6.90909 21.69624 0.001885 -0.008992 -0.002542 2.68614 5.66132 23.47114 0.006419 0.005749 -0.012905 2.47390 3.15175 18.90150 -0.016168 0.003497 -0.007395 6.29138 0.71103 23.47114 0.006419 0.005749 -0.012905 6.07914 8.10205 18.90150 -0.016168 0.003497 -0.007395 0.01068 -0.48183 23.86409 -0.011700 -0.001572 -0.004843 0.47928 7.98265 18.91931 0.007168 -0.002640 -0.013184 3.61592 4.46846 23.86409 -0.011700 -0.001572 -0.004843 4.08452 3.03235 18.91931 0.007168 -0.002640 -0.013184 ----------------------------------------------------------------------------------- total drift: -0.016356 0.053823 0.037816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7819776862 eV energy without entropy= -504.7819776525 energy(sigma->0) = -504.78197767 d Force = 0.1572965E-03[-0.633E-04, 0.378E-03] d Energy = 0.1612163E-03-0.392E-05 d Force =-0.6020597E+01[-0.602E+01,-0.602E+01] d Ewald =-0.6020596E+01-0.786E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6427964E-04 (-0.1081285E-02) number of electron 320.0000012 magnetization augmentation part 24.2920274 magnetization free energy = -0.499474714034E+03 energy without entropy= -0.499474713999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1880639E-04 (-0.2188116E-04) number of electron 320.0000012 magnetization augmentation part 24.2920337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 1.0211 free energy = -0.499474732840E+03 energy without entropy= -0.499474732804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1089469E-05 (-0.4346575E-06) number of electron 320.0000012 magnetization augmentation part 24.2920337 magnetization free energy = -0.499474731751E+03 energy without entropy= -0.499474731713E+03 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----------------------------------------------------------------------------------------------- -.493E+01 0.459E+02 0.143E+03 -.512E-12 -.817E-12 0.296E-11 0.493E+01 -.459E+02 -.143E+03 -.851E-02 -.143E-01 0.751E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20762 -0.11937 15.12302 -0.001766 -0.005298 0.010100 3.39762 4.83092 15.12302 -0.001766 -0.005298 0.010100 6.93276 9.13688 21.22964 -0.004130 -0.000640 -0.007534 3.32752 4.18658 21.22964 -0.004130 -0.000640 -0.007534 3.24128 8.18871 19.01289 0.025675 -0.004835 -0.027182 3.83379 1.51540 12.62218 0.021683 -0.035944 0.009714 6.84652 3.23841 19.01289 0.025675 -0.004835 -0.027182 0.22855 6.46569 12.62218 0.021683 -0.035944 0.009714 0.87621 2.44121 18.79447 -0.010450 0.010678 -0.000829 6.34428 7.40765 12.30936 -0.014589 0.015179 -0.009937 4.48145 7.39150 18.79447 -0.010450 0.010678 -0.000829 2.73905 2.45736 12.30936 -0.014589 0.015179 -0.009937 3.32363 8.74077 20.48158 0.004658 0.011311 0.026286 3.91285 0.36197 11.76078 -0.001224 0.008582 0.003300 6.92886 3.79047 20.48158 0.004658 0.011311 0.026286 0.30761 5.31227 11.76078 -0.001224 0.008582 0.003300 3.11829 9.33142 18.13720 -0.001089 0.010603 0.000362 3.59091 0.99089 14.09186 -0.002845 0.000357 -0.009047 6.72353 4.38113 18.13720 -0.001089 0.010603 0.000362 -0.01432 5.94118 14.09186 -0.002845 0.000357 -0.009047 2.07293 7.27850 18.95968 -0.024535 -0.018159 0.003843 5.13785 2.27846 12.69860 0.010602 0.008755 0.007291 5.67817 2.32820 18.95968 -0.024535 -0.018159 0.003843 1.53262 7.22876 12.69860 0.010602 0.008755 0.007291 1.15243 0.61419 16.55136 0.014625 -0.017880 -0.006575 5.43119 8.79378 14.21048 -0.003413 0.007065 0.016632 4.75767 5.56449 16.55136 0.014625 -0.017880 -0.006575 1.82596 3.84349 14.21048 -0.003413 0.007065 0.016632 1.86957 5.16605 16.63400 0.000872 0.000373 0.000509 4.88745 4.62075 13.84438 0.026333 0.019730 -0.000818 5.47481 0.21575 16.63400 0.000872 0.000373 0.000509 1.28221 9.57105 13.84438 0.026333 0.019730 -0.000818 0.53708 7.72899 15.86502 -0.001205 -0.005537 -0.007865 6.71485 1.90383 14.64770 0.000015 0.013126 -0.029940 4.14232 2.77870 15.86502 -0.001205 -0.005537 -0.007865 3.10962 6.85413 14.64770 0.000015 0.013126 -0.029940 1.25977 0.57756 20.65596 -0.015744 0.012544 0.005940 1.24371 7.89342 22.00934 -0.018902 -0.003763 -0.001684 4.86500 5.52786 20.65596 -0.015744 0.012544 0.005940 4.84895 2.94313 22.00934 -0.018902 -0.003763 -0.001684 1.75423 5.50961 20.78531 0.010614 0.004587 -0.002914 1.83217 2.90861 21.97977 0.011231 0.004260 0.020102 5.35947 0.55932 20.78531 0.010614 0.004587 -0.002914 5.43741 7.85890 21.97977 0.011231 0.004260 0.020102 3.42908 5.11521 23.16203 -0.003045 -0.003124 0.003052 3.29389 3.37384 19.40212 0.014611 0.007723 0.018748 7.03431 0.16492 23.16203 -0.003045 -0.003124 0.003052 6.89912 8.32414 19.40212 0.014611 0.007723 0.018748 0.94542 1.33755 17.16839 -0.005212 0.020569 0.015852 5.76387 8.26136 13.37581 0.001731 -0.002295 -0.010090 4.55065 6.28784 17.16839 -0.005212 0.020569 0.015852 2.15864 3.31107 13.37581 0.001731 -0.002295 -0.010090 1.86092 0.08910 16.97207 -0.007933 0.010272 -0.006591 4.74507 9.44976 13.91626 0.008656 -0.004638 -0.000191 5.46616 5.03940 16.97207 -0.007933 0.010272 -0.006591 1.13983 4.49947 13.91626 0.008656 -0.004638 -0.000191 1.15321 4.59481 16.29822 0.000856 -0.006272 -0.001054 5.74663 5.13320 13.89151 -0.016450 -0.005128 0.002747 4.75844 9.54511 16.29822 0.000856 -0.006272 -0.001054 2.14139 0.18291 13.89151 -0.016450 -0.005128 0.002747 1.49082 6.07403 16.54534 0.001614 -0.005910 0.001746 4.99291 3.84821 13.21555 0.004766 -0.006100 -0.007208 5.09605 1.12373 16.54534 0.001614 -0.005910 0.001746 1.38768 8.79851 13.21555 0.004766 -0.006100 -0.007208 1.43658 7.87921 15.48944 0.007581 -0.002753 0.001574 6.11569 2.00559 13.79949 0.007470 -0.003764 0.024116 5.04182 2.92891 15.48944 0.007581 -0.002753 0.001574 2.51046 6.95588 13.79949 0.007470 -0.003764 0.024116 0.17993 7.03974 15.16904 0.007282 -0.001473 0.004562 0.33476 2.39049 14.44128 -0.018146 -0.017998 0.010489 3.78516 2.08945 15.16904 0.007282 -0.001473 0.004562 3.94000 7.34079 14.44128 -0.018146 -0.017998 0.010489 1.10129 1.17305 19.85940 -0.002294 0.002509 -0.000102 1.21102 6.95485 21.68168 -0.002117 -0.005347 0.000897 4.70653 6.12335 19.85940 -0.002294 0.002509 -0.000102 4.81625 2.00456 21.68168 -0.002117 -0.005347 0.000897 2.08245 0.05273 20.45650 0.004074 -0.008098 -0.003140 2.08576 8.20714 21.57518 0.007680 -0.001843 -0.007610 5.68769 5.00303 20.45650 0.004074 -0.008098 -0.003140 5.69099 3.25684 21.57518 0.007680 -0.001843 -0.007610 0.94732 4.96360 20.56002 -0.012626 -0.003791 -0.005852 0.98290 3.20995 21.56132 -0.009486 0.002992 -0.008808 4.55256 0.01331 20.56002 -0.012626 -0.003791 -0.005852 4.58813 8.16025 21.56132 -0.009486 0.002992 -0.008808 1.92214 6.10741 19.97359 -0.001190 -0.001609 -0.000511 1.83477 1.95884 21.69604 0.002175 -0.006127 -0.001021 5.52737 1.15712 19.97359 -0.001190 -0.001609 -0.000511 5.44001 6.90914 21.69604 0.002175 -0.006127 -0.001021 2.68639 5.66157 23.47077 0.004829 0.006987 -0.012146 2.47383 3.15199 18.90154 -0.014129 0.004645 -0.005929 6.29162 0.71127 23.47077 0.004829 0.006987 -0.012146 6.07907 8.10229 18.90154 -0.014129 0.004645 -0.005929 0.01003 -0.48208 23.86411 -0.011184 -0.003695 -0.002459 0.47923 7.98257 18.91920 0.004072 -0.000823 -0.010825 3.61526 4.46821 23.86411 -0.011184 -0.003695 -0.002459 4.08447 3.03227 18.91920 0.004072 -0.000823 -0.010825 ----------------------------------------------------------------------------------- total drift: -0.007314 0.042320 0.039898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7821291594 eV energy without entropy= -504.7821291219 energy(sigma->0) = -504.78212914 d Force = 0.1485907E-03[ 0.142E-03, 0.155E-03] d Energy = 0.1514732E-03-0.288E-05 d Force =-0.1382515E+01[-0.138E+01,-0.138E+01] d Ewald =-0.1382515E+01 0.101E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000151 1 .order -0.000149 -0.000155 -0.000142 (g-gl).g = 0.193E-02 g.g = 0.190E-02 gl.gl = 0.105E-02 g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho =-0.121E-03 gamma = 1.84297 trial = 0.09252 opt step = 0.37010 (harmonic = 1.09159) maximal distance =0.00132237 next E = -504.782893 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3369146E-04 (-0.9683962E-02) number of electron 320.0000012 magnetization augmentation part 24.2918775 magnetization free energy = -0.499474699149E+03 energy without entropy= -0.499474699111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1613072E-03 (-0.1903411E-03) number of electron 320.0000012 magnetization augmentation part 24.2919735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 1.0163 free energy = -0.499474860456E+03 energy without entropy= -0.499474860416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9856540E-05 (-0.4282082E-05) number of electron 320.0000012 magnetization augmentation part 24.2919735 magnetization free energy = -0.499474850600E+03 energy without entropy= -0.499474850558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6277 2 -41.6277 3 -44.6103 4 -44.6103 5-100.0729 6 -96.0015 7-100.0729 8 -96.0015 9 -79.8422 10 -75.6665 11 -79.8422 12 -75.6665 13 -80.1745 14 -75.2679 15 -80.1745 16 -75.2679 17 -79.3985 18 -76.1453 19 -79.3985 20 -76.1453 21 -79.7599 22 -75.9105 23 -79.7599 24 -75.9105 25 -78.5440 26 -77.0696 27 -78.5440 28 -77.0696 29 -78.4171 30 -76.6268 31 -78.4171 32 -76.6268 33 -77.5406 34 -77.2733 35 -77.5406 36 -77.2733 37 -80.7384 38 -80.7578 39 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78565.41071 78926.83216-85459.17970 -404.70221 392.83292 323.24934 Hartree 83336.15265 83662.06103-77705.33795 -203.08704 190.66143 186.60261 E(xc) -1470.61693 -1470.16046 -1473.76472 -1.00404 1.05345 0.88454 Local ************************158799.21033 567.90838 -542.72359 -481.99975 n-local -842.99304 -835.77862 -856.81569 -2.85423 0.86068 1.02765 augment 206.89659 209.09105 219.97737 2.54998 -2.64926 -1.70517 Kinetic 6064.67767 6083.25575 6265.78996 41.62396 -39.79649 -29.00234 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72491 -6.47628 -5.85102 0.07435 -0.10707 -0.01118 ------------------------------------------------------------------------------------- Total 2.97563 0.80805 -3.23277 0.50916 0.13209 -0.95430 in kB 2.56857 0.69751 -2.79053 0.43951 0.11402 -0.82375 external pressure = 0.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.197E+02 -.582E+02 0.251E+03 -.181E+01 0.571E+01 -.598E+01 0.712E-03 0.785E-03 0.648E-04 -.333E+02 0.220E+02 -.638E+01 0.396E+02 -.247E+02 0.252E+01 -.635E+01 0.269E+01 0.383E+01 -.230E-03 -.495E-03 -.105E-03 ----------------------------------------------------------------------------------------------- -.462E+01 0.458E+02 0.143E+03 -.377E-12 -.156E-12 0.129E-11 0.462E+01 -.457E+02 -.143E+03 -.121E-01 -.354E-01 0.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20662 -0.11975 15.12370 -0.010246 -0.004308 0.004729 3.39861 4.83054 15.12370 -0.010246 -0.004308 0.004729 6.93295 9.13721 21.22996 -0.008132 -0.001981 -0.011591 3.32771 4.18691 21.22996 -0.008132 -0.001981 -0.011591 3.24071 8.18852 19.01288 0.021739 0.016604 -0.028812 3.83421 1.51542 12.62231 0.011819 -0.021339 0.004318 6.84594 3.23822 19.01288 0.021739 0.016604 -0.028812 0.22897 6.46571 12.62231 0.011819 -0.021339 0.004318 0.87573 2.44191 18.79448 0.001425 -0.001841 -0.003170 6.34436 7.40771 12.30950 -0.002506 0.007716 -0.010744 4.48096 7.39220 18.79448 0.001425 -0.001841 -0.003170 2.73913 2.45742 12.30950 -0.002506 0.007716 -0.010744 3.32351 8.74060 20.48166 -0.002694 0.008273 0.029627 3.91327 0.36231 11.76062 -0.000780 0.005296 0.002423 6.92874 3.79031 20.48166 -0.002694 0.008273 0.029627 0.30803 5.31260 11.76062 -0.000780 0.005296 0.002423 3.11817 9.33192 18.13771 -0.005346 0.000268 0.003101 3.59093 0.99103 14.09170 0.000313 -0.002837 -0.002608 6.72341 4.38163 18.13771 -0.005346 0.000268 0.003101 -0.01431 5.94133 14.09170 0.000313 -0.002837 -0.002608 2.07247 7.27810 18.95941 -0.018951 -0.012496 0.004071 5.13838 2.27865 12.69894 0.006516 0.006364 0.007857 5.67771 2.32780 18.95941 -0.018951 -0.012496 0.004071 1.53315 7.22894 12.69894 0.006516 0.006364 0.007857 1.15300 0.61454 16.55117 0.004656 -0.003186 -0.003035 5.43137 8.79349 14.21048 -0.004645 0.014287 0.025921 4.75823 5.56484 16.55117 0.004656 -0.003186 -0.003035 1.82613 3.84319 14.21048 -0.004645 0.014287 0.025921 1.86983 5.16524 16.63402 -0.001083 0.014763 0.000328 4.88775 4.62095 13.84456 0.024161 0.016928 -0.000755 5.47506 0.21494 16.63402 -0.001083 0.014763 0.000328 1.28251 9.57125 13.84456 0.024161 0.016928 -0.000755 0.53740 7.72879 15.86516 0.005556 -0.003007 -0.006819 6.71470 1.90349 14.64788 -0.002019 0.008652 -0.024872 4.14263 2.77850 15.86516 0.005556 -0.003007 -0.006819 3.10947 6.85379 14.64788 -0.002019 0.008652 -0.024872 1.25948 0.57803 20.65601 -0.008010 0.012166 0.005352 1.24284 7.89340 22.00829 -0.014243 -0.005839 0.001451 4.86472 5.52833 20.65601 -0.008010 0.012166 0.005352 4.84807 2.94310 22.00829 -0.014243 -0.005839 0.001451 1.75418 5.50929 20.78496 0.006396 0.001662 0.005946 1.83205 2.90875 21.98016 0.001833 -0.003607 0.008290 5.35942 0.55899 20.78496 0.006396 0.001662 0.005946 5.43728 7.85905 21.98016 0.001833 -0.003607 0.008290 3.42901 5.11451 23.16194 -0.001759 0.002972 -0.004350 3.29399 3.37446 19.40219 0.014673 -0.003556 0.004287 7.03425 0.16421 23.16194 -0.001759 0.002972 -0.004350 6.89922 8.32476 19.40219 0.014673 -0.003556 0.004287 0.94530 1.33759 17.16866 -0.003411 0.013409 0.008957 5.76392 8.26157 13.37584 0.005155 -0.007928 -0.014948 4.55053 6.28789 17.16866 -0.003411 0.013409 0.008957 2.15868 3.31127 13.37584 0.005155 -0.007928 -0.014948 1.86150 0.08987 16.97191 -0.000401 0.003712 -0.002176 4.74555 9.44971 13.91622 0.008260 -0.004546 0.000357 5.46674 5.04017 16.97191 -0.000401 0.003712 -0.002176 1.14032 4.49942 13.91622 0.008260 -0.004546 0.000357 1.15378 4.59422 16.29743 -0.001782 -0.010349 -0.002374 5.74676 5.13343 13.89173 -0.012470 -0.002992 0.001967 4.75901 9.54451 16.29743 -0.001782 -0.010349 -0.002374 2.14153 0.18313 13.89173 -0.012470 -0.002992 0.001967 1.49078 6.07328 16.54538 0.006252 -0.012157 0.003080 4.99327 3.84847 13.21571 0.004749 -0.007132 -0.007718 5.09601 1.12299 16.54538 0.006252 -0.012157 0.003080 1.38804 8.79877 13.21571 0.004749 -0.007132 -0.007718 1.43723 7.87880 15.48999 0.004167 -0.003599 0.003247 6.11543 2.00550 13.79975 0.008025 -0.004303 0.022475 5.04247 2.92850 15.48999 0.004167 -0.003599 0.003247 2.51019 6.95580 13.79975 0.008025 -0.004303 0.022475 0.18072 7.03950 15.16919 0.003330 -0.002520 0.001721 0.33450 2.39015 14.44172 -0.013042 -0.014814 0.008146 3.78595 2.08920 15.16919 0.003330 -0.002520 0.001721 3.93973 7.34044 14.44172 -0.013042 -0.014814 0.008146 1.10119 1.17372 19.85955 -0.002504 0.000780 -0.000886 1.21020 6.95447 21.68162 -0.001207 -0.002770 -0.000589 4.70643 6.12402 19.85955 -0.002504 0.000780 -0.000886 4.81544 2.00417 21.68162 -0.001207 -0.002770 -0.000589 2.08241 0.05326 20.45661 -0.001100 -0.005850 -0.002520 2.08524 8.20680 21.57444 0.007046 -0.002680 -0.007582 5.68765 5.00355 20.45661 -0.001100 -0.005850 -0.002520 5.69048 3.25651 21.57444 0.007046 -0.002680 -0.007582 0.94685 4.96339 20.56051 -0.008534 -0.001888 -0.009261 0.98268 3.20993 21.56114 -0.001289 0.002085 -0.003945 4.55209 0.01309 20.56051 -0.008534 -0.001888 -0.009261 4.58792 8.16023 21.56114 -0.001289 0.002085 -0.003945 1.92200 6.10731 19.97358 -0.003274 -0.002509 -0.004369 1.83470 1.95898 21.69544 0.003560 0.002484 0.003947 5.52724 1.15702 19.97358 -0.003274 -0.002509 -0.004369 5.43993 6.90928 21.69544 0.003560 0.002484 0.003947 2.68712 5.66231 23.46965 0.000362 0.010330 -0.009434 2.47363 3.15272 18.90166 -0.006773 0.007574 -0.001018 6.29236 0.71201 23.46965 0.000362 0.010330 -0.009434 6.07886 8.10301 18.90166 -0.006773 0.007574 -0.001018 0.00805 -0.48283 23.86418 -0.008833 -0.010302 0.004956 0.47909 7.98233 18.91885 -0.004958 0.004011 -0.002976 3.61329 4.46746 23.86418 -0.008833 -0.010302 0.004956 4.08432 3.03203 18.91885 -0.004958 0.004011 -0.002976 ----------------------------------------------------------------------------------- total drift: -0.015526 0.051798 0.042865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7824455576 eV energy without entropy= -504.7824455165 energy(sigma->0) = -504.78244554 d Force = 0.3195568E-03[ 0.213E-03, 0.426E-03] d Energy = 0.3163981E-03 0.316E-05 d Force =-0.4145686E+01[-0.414E+01,-0.415E+01] d Ewald =-0.4145686E+01-0.319E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9539255E-03 (-0.3868532E-01) number of electron 320.0000013 magnetization augmentation part 24.2915957 magnetization free energy = -0.499473906531E+03 energy without entropy= -0.499473906490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6374499E-03 (-0.7543542E-03) number of electron 320.0000013 magnetization augmentation part 24.2918108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 1.0232 free energy = -0.499474543981E+03 energy without entropy= -0.499474543937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3999296E-04 (-0.1757994E-04) number of electron 320.0000013 magnetization augmentation part 24.2916107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 0.9871 1.9304 free energy = -0.499474503988E+03 energy without entropy= -0.499474503941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4562786E-05 (-0.1120616E-04) number of electron 320.0000013 magnetization augmentation part 24.2914870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 2.1953 0.9629 0.9629 free energy = -0.499474499425E+03 energy without entropy= -0.499474499374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3237838E-06 (-0.2090709E-05) number of electron 320.0000013 magnetization augmentation part 24.2914870 magnetization free energy = -0.499474499749E+03 energy without entropy= -0.499474499695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6286 2 -41.6286 3 -44.6076 4 -44.6076 5-100.0754 6 -95.9996 7-100.0754 8 -95.9996 9 -79.8478 10 -75.6586 11 -79.8478 12 -75.6586 13 -80.1752 14 -75.2674 15 -80.1752 16 -75.2674 17 -79.3967 18 -76.1467 19 -79.3967 20 -76.1467 21 -79.7667 22 -75.9086 23 -79.7667 24 -75.9086 25 -78.5493 26 -77.0674 27 -78.5493 28 -77.0674 29 -78.4194 30 -76.6270 31 -78.4194 32 -76.6270 33 -77.5451 34 -77.2702 35 -77.5451 36 -77.2702 37 -80.7429 38 -80.7608 39 -80.7429 40 -80.7608 41 -80.7083 42 -80.5450 43 -80.7083 44 -80.5450 45 -81.6713 46 -79.8881 47 -81.6713 48 -79.8881 49 -42.4850 50 -39.3726 51 -42.4850 52 -39.3726 53 -42.3249 54 -40.4722 55 -42.3249 56 -40.4722 57 -42.2907 58 -39.8341 59 -42.2907 60 -39.8341 61 -41.8894 62 -39.7422 63 -41.8894 64 -39.7422 65 -41.3597 66 -39.6615 67 -41.3597 68 -39.6615 69 -40.0232 70 -40.9850 71 -40.0232 72 -40.9850 73 -43.7360 74 -44.1989 75 -43.7360 76 -44.1989 77 -44.1089 78 -44.1518 79 -44.1089 80 -44.1518 81 -44.0274 82 -44.0740 83 -44.0274 84 -44.0740 85 -43.4574 86 -44.0188 87 -43.4574 88 -44.0188 89 -45.5437 90 -43.2760 91 -45.5437 92 -43.2760 93 -45.4958 94 -43.2285 95 -45.4958 96 -43.2285 E-fermi : -1.7088 XC(G=0): -4.2379 alpha+bet : -3.1374 Fermi energy: -1.7087609947 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5268 2.00000 2 -28.5088 2.00000 3 -26.3794 2.00000 4 -26.3706 2.00000 5 -25.7240 2.00000 6 -25.6329 2.00000 7 -25.5155 2.00000 8 -25.4380 2.00000 9 -25.4147 2.00000 10 -25.1897 2.00000 11 -25.0561 2.00000 12 -25.0136 2.00000 13 -24.6111 2.00000 14 -24.6012 2.00000 15 -24.4073 2.00000 16 -24.3887 2.00000 17 -24.3851 2.00000 18 -24.3636 2.00000 19 -24.3160 2.00000 20 -24.3082 2.00000 21 -24.1415 2.00000 22 -24.0396 2.00000 23 -23.3138 2.00000 24 -23.2901 2.00000 25 -23.1471 2.00000 26 -23.1450 2.00000 27 -22.1655 2.00000 28 -22.1647 2.00000 29 -21.8010 2.00000 30 -21.7937 2.00000 31 -21.5999 2.00000 32 -21.5176 2.00000 33 -21.2858 2.00000 34 -21.1787 2.00000 35 -20.3420 2.00000 36 -20.2839 2.00000 37 -20.2540 2.00000 38 -20.2221 2.00000 39 -20.0788 2.00000 40 -20.0043 2.00000 41 -14.8413 2.00000 42 -14.4429 2.00000 43 -14.2426 2.00000 44 -14.2199 2.00000 45 -13.8638 2.00000 46 -13.7344 2.00000 47 -13.4655 2.00000 48 -13.1356 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289166 Edisp (eV): -5.30799 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78573.78526 78934.89125-85467.33032 -404.23080 393.22081 322.74159 Hartree 83344.44858 83669.76898-77713.39956 -202.67931 190.81358 186.35334 E(xc) -1470.61541 -1470.15656 -1473.76218 -1.00203 1.05404 0.88511 Local ************************158815.46841 567.05258 -543.26885 -481.25965 n-local -842.98015 -835.75266 -856.80853 -2.85812 0.90345 1.01343 augment 206.90189 209.07893 219.97813 2.54757 -2.64823 -1.70620 Kinetic 6064.72973 6083.10798 6265.83427 41.53613 -39.83489 -28.98644 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72581 -6.47731 -5.85198 0.07463 -0.10687 -0.01137 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-.176E+02 0.526E+02 -.245E+03 0.194E+02 -.583E+02 0.251E+03 -.178E+01 0.572E+01 -.599E+01 0.142E-03 0.728E-04 -.443E-03 -.332E+02 0.221E+02 -.635E+01 0.395E+02 -.248E+02 0.250E+01 -.632E+01 0.269E+01 0.382E+01 0.175E-03 -.755E-05 0.131E-03 -.176E+02 0.526E+02 -.245E+03 0.194E+02 -.583E+02 0.251E+03 -.178E+01 0.572E+01 -.599E+01 0.142E-03 0.728E-04 -.443E-03 -.332E+02 0.221E+02 -.635E+01 0.395E+02 -.248E+02 0.250E+01 -.632E+01 0.269E+01 0.382E+01 0.175E-03 -.755E-05 0.131E-03 ----------------------------------------------------------------------------------------------- -.405E+01 0.454E+02 0.143E+03 0.313E-12 -.668E-12 0.249E-11 0.404E+01 -.454E+02 -.143E+03 -.450E-02 -.456E-02 0.859E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20464 -0.12051 15.12505 -0.024608 -0.005929 -0.003826 3.40060 4.82979 15.12505 -0.024608 -0.005929 -0.003826 6.93332 9.13787 21.23061 -0.016868 -0.005453 -0.020609 3.32809 4.18758 21.23061 -0.016868 -0.005453 -0.020609 3.23956 8.18813 19.01286 0.015151 0.063938 -0.033430 3.83504 1.51546 12.62258 -0.008234 0.013014 -0.007668 6.84479 3.23784 19.01286 0.015151 0.063938 -0.033430 0.22981 6.46575 12.62258 -0.008234 0.013014 -0.007668 0.87476 2.44330 18.79452 0.026889 -0.033461 -0.009145 6.34452 7.40782 12.30978 0.023474 -0.006899 -0.009107 4.47999 7.39360 18.79452 0.026889 -0.033461 -0.009145 2.73928 2.45753 12.30978 0.023474 -0.006899 -0.009107 3.32326 8.74026 20.48182 -0.017673 0.001968 0.035137 3.91411 0.36298 11.76029 0.003366 -0.003417 0.002472 6.92850 3.78997 20.48182 -0.017673 0.001968 0.035137 0.30887 5.31328 11.76029 0.003366 -0.003417 0.002472 3.11793 9.33292 18.13873 -0.018918 -0.017072 0.009980 3.59096 0.99133 14.09138 0.007720 -0.008285 0.009102 6.72317 4.38263 18.13873 -0.018918 -0.017072 0.009980 -0.01428 5.94162 14.09138 0.007720 -0.008285 0.009102 2.07155 7.27729 18.95886 -0.008798 -0.002012 0.002295 5.13945 2.27902 12.69960 -0.005793 0.001360 0.007262 5.67679 2.32700 18.95886 -0.008798 -0.002012 0.002295 1.53422 7.22932 12.69960 -0.005793 0.001360 0.007262 1.15414 0.61524 16.55079 -0.011241 0.027623 0.005528 5.43172 8.79290 14.21050 -0.006762 0.029814 0.043646 4.75937 5.56553 16.55079 -0.011241 0.027623 0.005528 1.82648 3.84261 14.21050 -0.006762 0.029814 0.043646 1.87033 5.16361 16.63407 -0.004376 0.037294 0.003333 4.88834 4.62134 13.84493 0.019451 0.011563 0.001201 5.47557 0.21332 16.63407 -0.004376 0.037294 0.003333 1.28311 9.57164 13.84493 0.019451 0.011563 0.001201 0.53803 7.72839 15.86546 0.018439 0.000714 -0.008098 6.71440 1.90281 14.64826 -0.009560 0.002480 -0.014019 4.14326 2.77810 15.86546 0.018439 0.000714 -0.008098 3.10916 6.85311 14.64826 -0.009560 0.002480 -0.014019 1.25892 0.57898 20.65611 0.009260 0.008036 0.005957 1.24109 7.89335 22.00617 -0.003494 -0.015505 0.008136 4.86415 5.52927 20.65611 0.009260 0.008036 0.005957 4.84632 2.94306 22.00617 -0.003494 -0.015505 0.008136 1.75408 5.50864 20.78428 0.001010 -0.000052 0.024323 1.83179 2.90903 21.98095 -0.016893 -0.022110 -0.018410 5.35931 0.55835 20.78428 0.001010 -0.000052 0.024323 5.43703 7.85933 21.98095 -0.016893 -0.022110 -0.018410 3.42889 5.11310 23.16175 0.000781 0.016243 -0.019679 3.29418 3.37570 19.40232 0.013094 -0.017620 -0.021301 7.03412 0.16280 23.16175 0.000781 0.016243 -0.019679 6.89942 8.32599 19.40232 0.013094 -0.017620 -0.021301 0.94505 1.33769 17.16920 0.000414 -0.000964 -0.005496 5.76401 8.26197 13.37588 0.012167 -0.019539 -0.025061 4.55029 6.28798 17.16920 0.000414 -0.000964 -0.005496 2.15877 3.31167 13.37588 0.012167 -0.019539 -0.025061 1.86266 0.09141 16.97159 0.015752 -0.008975 0.006774 4.74653 9.44961 13.91615 0.007771 -0.004580 0.001398 5.46789 5.04171 16.97159 0.015752 -0.008975 0.006774 1.14129 4.49931 13.91615 0.007771 -0.004580 0.001398 1.15491 4.59303 16.29586 -0.007517 -0.019414 -0.005746 5.74703 5.13387 13.89218 -0.004838 0.001720 0.000555 4.76015 9.54333 16.29586 -0.007517 -0.019414 -0.005746 2.14180 0.18358 13.89218 -0.004838 0.001720 0.000555 1.49070 6.07179 16.54547 0.015385 -0.024929 0.005370 4.99399 3.84900 13.21603 0.004610 -0.009602 -0.008771 5.09594 1.12150 16.54547 0.015385 -0.024929 0.005370 1.38875 8.79929 13.21603 0.004610 -0.009602 -0.008771 1.43853 7.87798 15.49111 -0.002715 -0.005500 0.006818 6.11490 2.00533 13.80026 0.007939 -0.005279 0.018041 5.04377 2.92768 15.49111 -0.002715 -0.005500 0.006818 2.50967 6.95562 13.80026 0.007939 -0.005279 0.018041 0.18230 7.03901 15.16950 -0.004556 -0.004768 -0.004394 0.33396 2.38947 14.44260 -0.002606 -0.008266 0.003383 3.78753 2.08872 15.16950 -0.004556 -0.004768 -0.004394 3.93919 7.33976 14.44260 -0.002606 -0.008266 0.003383 1.10099 1.17507 19.85987 -0.003307 -0.002559 -0.001932 1.20858 6.95369 21.68150 -0.000483 0.002998 -0.003862 4.70623 6.12536 19.85987 -0.003307 -0.002559 -0.001932 4.81381 2.00340 21.68150 -0.000483 0.002998 -0.003862 2.08234 0.05431 20.45684 -0.011917 -0.000960 -0.001124 2.08421 8.20614 21.57296 0.004392 -0.004393 -0.008016 5.68757 5.00461 20.45684 -0.011917 -0.000960 -0.001124 5.68944 3.25584 21.57296 0.004392 -0.004393 -0.008016 0.94591 4.96295 20.56148 -0.000036 0.002027 -0.015834 0.98225 3.20988 21.56077 0.015069 0.000306 0.006422 4.55115 0.01266 20.56148 -0.000036 0.002027 -0.015834 4.58748 8.16018 21.56077 0.015069 0.000306 0.006422 1.92173 6.10711 19.97356 -0.007940 -0.004828 -0.011759 1.83456 1.95927 21.69425 0.006060 0.020583 0.014196 5.52696 1.15682 19.97356 -0.007940 -0.004828 -0.011759 5.43979 6.90956 21.69425 0.006060 0.020583 0.014196 2.68859 5.66379 23.46741 -0.007487 0.016228 -0.004976 2.47321 3.15417 18.90190 0.008492 0.014350 0.008985 6.29383 0.71349 23.46741 -0.007487 0.016228 -0.004976 6.07845 8.10447 18.90190 0.008492 0.014350 0.008985 0.00411 -0.48434 23.86431 -0.006348 -0.024015 0.019534 0.47879 7.98185 18.91817 -0.023713 0.014127 0.012416 3.60934 4.46596 23.86431 -0.006348 -0.024015 0.019534 4.08403 3.03156 18.91817 -0.023713 0.014127 0.012416 ----------------------------------------------------------------------------------- total drift: -0.008656 0.059614 0.043060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7824882898 eV energy without entropy= -504.7824882366 energy(sigma->0) = -504.78248826 d Force = 0.3181915E-04[-0.363E-03, 0.426E-03] d Energy = 0.4273221E-04-0.109E-04 d Force =-0.8283001E+01[-0.828E+01,-0.829E+01] d Ewald =-0.8283003E+01 0.186E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1360030E-03 (-0.8225536E-02) number of electron 320.0000013 magnetization augmentation part 24.2917082 magnetization free energy = -0.499474635428E+03 energy without entropy= -0.499474635371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1363228E-03 (-0.1623119E-03) number of electron 320.0000013 magnetization augmentation part 24.2916698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 0.9841 free energy = -0.499474771751E+03 energy without entropy= -0.499474771694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9463281E-05 (-0.3725223E-05) number of electron 320.0000013 magnetization augmentation part 24.2916698 magnetization free energy = -0.499474762287E+03 energy without entropy= -0.499474762231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6283 2 -41.6283 3 -44.6087 4 -44.6087 5-100.0754 6 -95.9995 7-100.0754 8 -95.9995 9 -79.8467 10 -75.6618 11 -79.8467 12 -75.6618 13 -80.1761 14 -75.2668 15 -80.1761 16 -75.2668 17 -79.3988 18 -76.1458 19 -79.3988 20 -76.1458 21 -79.7641 22 -75.9078 23 -79.7641 24 -75.9078 25 -78.5476 26 -77.0680 27 -78.5476 28 -77.0680 29 -78.4190 30 -76.6265 31 -78.4190 32 -76.6265 33 -77.5434 34 -77.2711 35 -77.5434 36 -77.2711 37 -80.7417 38 -80.7609 39 -80.7417 40 -80.7609 41 -80.7093 42 -80.5470 43 -80.7093 44 -80.5470 45 -81.6705 46 -79.8895 47 -81.6705 48 -79.8895 49 -42.4865 50 -39.3710 51 -42.4865 52 -39.3710 53 -42.3218 54 -40.4719 55 -42.3218 56 -40.4719 57 -42.2896 58 -39.8323 59 -42.2896 60 -39.8323 61 -41.8915 62 -39.7416 63 -41.8915 64 -39.7416 65 -41.3599 66 -39.6620 67 -41.3599 68 -39.6620 69 -40.0213 70 -40.9838 71 -40.0213 72 -40.9838 73 -43.7352 74 -44.1986 75 -43.7352 76 -44.1986 77 -44.1104 78 -44.1530 79 -44.1104 80 -44.1530 81 -44.0292 82 -44.0779 83 -44.0292 84 -44.0779 85 -43.4563 86 -44.0229 87 -43.4563 88 -44.0229 89 -45.5421 90 -43.2789 91 -45.5421 92 -43.2789 93 -45.4926 94 -43.2326 95 -45.4926 96 -43.2326 E-fermi : -1.7093 XC(G=0): -4.2379 alpha+bet : -3.1374 Fermi energy: -1.7093333497 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5264 2.00000 2 -28.5085 2.00000 3 -26.3772 2.00000 4 -26.3684 2.00000 5 -25.7248 2.00000 6 -25.6334 2.00000 7 -25.5161 2.00000 8 -25.4388 2.00000 9 -25.4163 2.00000 10 -25.1908 2.00000 11 -25.0580 2.00000 12 -25.0152 2.00000 13 -24.6129 2.00000 14 -24.6034 2.00000 15 -24.4080 2.00000 16 -24.3862 2.00000 17 -24.3859 2.00000 18 -24.3619 2.00000 19 -24.3175 2.00000 20 -24.3095 2.00000 21 -24.1434 2.00000 22 -24.0406 2.00000 23 -23.3125 2.00000 24 -23.2887 2.00000 25 -23.1469 2.00000 26 -23.1447 2.00000 27 -22.1642 2.00000 28 -22.1635 2.00000 29 -21.8009 2.00000 30 -21.7937 2.00000 31 -21.5997 2.00000 32 -21.5172 2.00000 33 -21.2846 2.00000 34 -21.1776 2.00000 35 -20.3438 2.00000 36 -20.2845 2.00000 37 -20.2553 2.00000 38 -20.2238 2.00000 39 -20.0768 2.00000 40 -20.0029 2.00000 41 -14.8413 2.00000 42 -14.4432 2.00000 43 -14.2402 2.00000 44 -14.2173 2.00000 45 -13.8632 2.00000 46 -13.7344 2.00000 47 -13.4652 2.00000 48 -13.1369 2.00000 49 -12.9662 2.00000 50 -12.8404 2.00000 51 -12.8276 2.00000 52 -12.7973 2.00000 53 -12.5928 2.00000 54 -12.5647 2.00000 55 -12.0732 2.00000 56 -11.8506 2.00000 57 -11.7671 2.00000 58 -11.6210 2.00000 59 -11.5696 2.00000 60 -11.3397 2.00000 61 -11.3126 2.00000 62 -11.2154 2.00000 63 -11.0179 2.00000 64 -10.8479 2.00000 65 -10.8010 2.00000 66 -10.7333 2.00000 67 -10.6967 2.00000 68 -10.6655 2.00000 69 -10.5867 2.00000 70 -10.4615 2.00000 71 -10.4121 2.00000 72 -10.2211 2.00000 73 -10.1699 2.00000 74 -10.0492 2.00000 75 -10.0198 2.00000 76 -10.0185 2.00000 77 -9.9553 2.00000 78 -9.7514 2.00000 79 -9.7460 2.00000 80 -9.7440 2.00000 81 -9.7090 2.00000 82 -9.5994 2.00000 83 -9.5811 2.00000 84 -9.4573 2.00000 85 -9.1549 2.00000 86 -8.8670 2.00000 87 -8.7068 2.00000 88 -8.6854 2.00000 89 -8.5107 2.00000 90 -8.4950 2.00000 91 -8.4693 2.00000 92 -8.3577 2.00000 93 -8.3508 2.00000 94 -8.3246 2.00000 95 -8.2020 2.00000 96 -8.1442 2.00000 97 -8.0883 2.00000 98 -8.0609 2.00000 99 -7.9731 2.00000 100 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-3.7700 2.00000 151 -3.6689 2.00000 152 -3.6497 2.00000 153 -3.5324 2.00000 154 -3.4102 2.00000 155 -2.4349 2.00000 156 -2.3750 2.00000 157 -2.2210 2.00000 158 -2.1176 2.00000 159 -1.9137 2.00000 160 -1.8870 2.00000 161 -1.5358 0.00000 162 -0.3436 0.00000 163 -0.0193 0.00000 164 0.3446 0.00000 165 1.0457 0.00000 166 1.2419 0.00000 167 1.4637 0.00000 168 1.8465 0.00000 169 1.9329 0.00000 170 1.9729 0.00000 171 1.9892 0.00000 172 2.2060 0.00000 173 2.4457 0.00000 174 2.5217 0.00000 175 2.6855 0.00000 176 2.7718 0.00000 177 2.8519 0.00000 178 2.9574 0.00000 179 2.9907 0.00000 180 3.0009 0.00000 181 3.0145 0.00000 182 3.1612 0.00000 183 3.1658 0.00000 184 3.2711 0.00000 185 3.3255 0.00000 186 3.4833 0.00000 187 3.5745 0.00000 188 3.7433 0.00000 189 3.7534 0.00000 190 3.7792 0.00000 191 3.8055 0.00000 192 3.9433 0.00000 193 4.1056 0.00000 194 4.1129 0.00000 195 4.1691 0.00000 196 4.1975 0.00000 197 4.2927 0.00000 198 4.4635 0.00000 199 4.5301 0.00000 200 4.6332 0.00000 201 4.7072 0.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289168 Edisp (eV): -5.30781 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78569.93657 78931.18825-85463.58458 -404.44903 393.04283 322.97518 Hartree 83340.71913 83666.32882-77709.78586 -202.87625 190.74398 186.47048 E(xc) -1470.61471 -1470.15748 -1473.76257 -1.00339 1.05356 0.88480 Local ************************158808.08769 567.44984 -543.01723 -481.60694 n-local -842.97776 -835.75571 -856.80164 -2.85443 0.87951 1.02269 augment 206.89974 209.08427 219.97815 2.54960 -2.64898 -1.70553 Kinetic 6064.70702 6083.17220 6265.82000 41.57759 -39.81828 -28.99207 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72540 -6.47684 -5.85154 0.07450 -0.10697 -0.01128 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-.178E+02 0.526E+02 -.245E+03 0.195E+02 -.583E+02 0.251E+03 -.180E+01 0.571E+01 -.598E+01 -.650E-03 -.692E-03 -.263E-03 -.332E+02 0.221E+02 -.636E+01 0.395E+02 -.248E+02 0.251E+01 -.633E+01 0.269E+01 0.382E+01 0.301E-03 0.440E-03 0.339E-03 -.178E+02 0.526E+02 -.245E+03 0.195E+02 -.583E+02 0.251E+03 -.180E+01 0.571E+01 -.598E+01 -.650E-03 -.692E-03 -.263E-03 -.332E+02 0.221E+02 -.636E+01 0.395E+02 -.248E+02 0.251E+01 -.633E+01 0.269E+01 0.382E+01 0.301E-03 0.440E-03 0.339E-03 ----------------------------------------------------------------------------------------------- -.434E+01 0.456E+02 0.143E+03 -.796E-12 0.139E-12 -.674E-11 0.433E+01 -.455E+02 -.143E+03 0.100E-01 0.317E-01 -.423E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20555 -0.12016 15.12443 -0.017029 -0.004308 -0.001467 3.39968 4.83014 15.12443 -0.017029 -0.004308 -0.001467 6.93315 9.13757 21.23031 -0.013337 -0.004030 -0.016866 3.32792 4.18727 21.23031 -0.013337 -0.004030 -0.016866 3.24009 8.18831 19.01287 0.018261 0.043975 -0.031414 3.83466 1.51544 12.62246 0.001146 -0.001106 -0.003851 6.84532 3.23802 19.01287 0.018261 0.043975 -0.031414 0.22942 6.46573 12.62246 0.001146 -0.001106 -0.003851 0.87520 2.44266 18.79450 0.016065 -0.016720 -0.007074 6.34444 7.40777 12.30965 0.012140 -0.000825 -0.009404 4.48044 7.39296 18.79450 0.016065 -0.016720 -0.007074 2.73921 2.45748 12.30965 0.012140 -0.000825 -0.009404 3.32337 8.74042 20.48175 -0.011732 0.003873 0.033291 3.91372 0.36267 11.76044 0.002949 0.001760 0.002123 6.92861 3.79012 20.48175 -0.011732 0.003873 0.033291 0.30849 5.31297 11.76044 0.002949 0.001760 0.002123 3.11804 9.33246 18.13826 -0.012981 -0.008537 0.006382 3.59095 0.99119 14.09153 0.004113 -0.006171 0.005232 6.72328 4.38217 18.13826 -0.012981 -0.008537 0.006382 -0.01429 5.94149 14.09153 0.004113 -0.006171 0.005232 2.07198 7.27766 18.95911 -0.014520 -0.006040 0.003235 5.13896 2.27885 12.69930 -0.001164 0.002963 0.007366 5.67721 2.32737 18.95911 -0.014520 -0.006040 0.003235 1.53373 7.22915 12.69930 -0.001164 0.002963 0.007366 1.15361 0.61492 16.55096 -0.002606 0.013653 0.001016 5.43156 8.79317 14.21049 -0.006074 0.022922 0.034933 4.75885 5.56521 16.55096 -0.002606 0.013653 0.001016 1.82632 3.84288 14.21049 -0.006074 0.022922 0.034933 1.87010 5.16436 16.63405 -0.002092 0.029559 0.003991 4.88807 4.62116 13.84476 0.022087 0.015161 0.000789 5.47534 0.21406 16.63405 -0.002092 0.029559 0.003991 1.28283 9.57146 13.84476 0.022087 0.015161 0.000789 0.53774 7.72858 15.86532 0.013693 -0.003148 -0.007342 6.71454 1.90313 14.64809 -0.006820 0.005547 -0.015936 4.14297 2.77828 15.86532 0.013693 -0.003148 -0.007342 3.10930 6.85342 14.64809 -0.006820 0.005547 -0.015936 1.25918 0.57854 20.65606 0.002436 0.009152 0.007256 1.24189 7.89338 22.00715 -0.008041 -0.010906 0.005918 4.86441 5.52884 20.65606 0.002436 0.009152 0.007256 4.84713 2.94308 22.00715 -0.008041 -0.010906 0.005918 1.75413 5.50894 20.78459 0.003182 0.000597 0.015731 1.83191 2.90890 21.98059 -0.008736 -0.015909 -0.004522 5.35936 0.55864 20.78459 0.003182 0.000597 0.015731 5.43714 7.85920 21.98059 -0.008736 -0.015909 -0.004522 3.42895 5.11374 23.16184 -0.001215 0.010449 -0.014578 3.29409 3.37513 19.40226 0.012854 -0.012052 -0.010058 7.03418 0.16345 23.16184 -0.001215 0.010449 -0.014578 6.89933 8.32542 19.40226 0.012854 -0.012052 -0.010058 0.94516 1.33765 17.16895 -0.001092 0.005459 0.000853 5.76396 8.26178 13.37586 0.009120 -0.014729 -0.020873 4.55040 6.28794 17.16895 -0.001092 0.005459 0.000853 2.15873 3.31149 13.37586 0.009120 -0.014729 -0.020873 1.86213 0.09070 16.97174 0.008922 -0.003021 0.002629 4.74608 9.44965 13.91618 0.008214 -0.004715 0.000792 5.46736 5.04100 16.97174 0.008922 -0.003021 0.002629 1.14084 4.49936 13.91618 0.008214 -0.004715 0.000792 1.15439 4.59358 16.29658 -0.004929 -0.016013 -0.004624 5.74691 5.13367 13.89198 -0.008391 -0.000409 0.001206 4.75963 9.54387 16.29658 -0.004929 -0.016013 -0.004624 2.14167 0.18337 13.89198 -0.008391 -0.000409 0.001206 1.49074 6.07248 16.54543 0.011252 -0.019807 0.004122 4.99366 3.84876 13.21588 0.004787 -0.008902 -0.008349 5.09597 1.12218 16.54543 0.011252 -0.019807 0.004122 1.38842 8.79905 13.21588 0.004787 -0.008902 -0.008349 1.43794 7.87835 15.49060 0.000663 -0.004938 0.005235 6.11514 2.00541 13.80002 0.007324 -0.004944 0.019355 5.04317 2.92806 15.49060 0.000663 -0.004938 0.005235 2.50991 6.95570 13.80002 0.007324 -0.004944 0.019355 0.18157 7.03924 15.16936 -0.000932 -0.004172 -0.002024 0.33420 2.38978 14.44219 -0.007316 -0.011477 0.005555 3.78680 2.08894 15.16936 -0.000932 -0.004172 -0.002024 3.93944 7.34008 14.44219 -0.007316 -0.011477 0.005555 1.10109 1.17445 19.85973 -0.003031 -0.001111 -0.001285 1.20932 6.95405 21.68156 -0.001497 0.000304 -0.002683 4.70632 6.12474 19.85973 -0.003031 -0.001111 -0.001285 4.81456 2.00376 21.68156 -0.001497 0.000304 -0.002683 2.08237 0.05383 20.45674 -0.007089 -0.003207 -0.001825 2.08468 8.20644 21.57364 0.005135 -0.003678 -0.008389 5.68761 5.00412 20.45674 -0.007089 -0.003207 -0.001825 5.68992 3.25615 21.57364 0.005135 -0.003678 -0.008389 0.94634 4.96315 20.56103 -0.003813 0.000053 -0.012770 0.98245 3.20991 21.56094 0.007433 0.001023 0.001892 4.55158 0.01286 20.56103 -0.003813 0.000053 -0.012770 4.58768 8.16020 21.56094 0.007433 0.001023 0.001892 1.92185 6.10720 19.97357 -0.005993 -0.004226 -0.008343 1.83462 1.95914 21.69480 0.004752 0.012322 0.009548 5.52709 1.15691 19.97357 -0.005993 -0.004226 -0.008343 5.43986 6.90943 21.69480 0.004752 0.012322 0.009548 2.68792 5.66311 23.46844 -0.003608 0.013420 -0.007462 2.47340 3.15350 18.90179 0.001663 0.011836 0.004485 6.29315 0.71281 23.46844 -0.003608 0.013420 -0.007462 6.07864 8.10380 18.90179 0.001663 0.011836 0.004485 0.00592 -0.48365 23.86425 -0.008677 -0.018509 0.012870 0.47893 7.98207 18.91848 -0.015482 0.009580 0.005335 3.61115 4.46665 23.86425 -0.008677 -0.018509 0.012870 4.08416 3.03178 18.91848 -0.015482 0.009580 0.005335 ----------------------------------------------------------------------------------- total drift: -0.005520 0.067223 0.041797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7825701680 eV energy without entropy= -504.7825701113 energy(sigma->0) = -504.78257014 d Force = 0.7728366E-04[-0.121E-04, 0.167E-03] d Energy = 0.8187817E-04-0.459E-05 d Force = 0.3805921E+01[ 0.381E+01, 0.380E+01] d Ewald = 0.3805922E+01-0.939E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2285820E-04 (-0.3214981E-02) number of electron 320.0000013 magnetization augmentation part 24.2915332 magnetization free energy = -0.499474794609E+03 energy without entropy= -0.499474794553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6942941E-04 (-0.7961893E-04) number of electron 320.0000013 magnetization augmentation part 24.2916646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 1.2084 free energy = -0.499474864038E+03 energy without entropy= -0.499474863984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7841772E-05 (-0.1868701E-05) number of electron 320.0000013 magnetization augmentation part 24.2916646 magnetization free energy = -0.499474856196E+03 energy without entropy= -0.499474856145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6291 2 -41.6291 3 -44.6083 4 -44.6083 5-100.0763 6 -96.0001 7-100.0763 8 -96.0001 9 -79.8476 10 -75.6623 11 -79.8476 12 -75.6623 13 -80.1745 14 -75.2682 15 -80.1745 16 -75.2682 17 -79.4054 18 -76.1452 19 -79.4054 20 -76.1452 21 -79.7617 22 -75.9083 23 -79.7617 24 -75.9083 25 -78.5489 26 -77.0677 27 -78.5489 28 -77.0677 29 -78.4200 30 -76.6266 31 -78.4200 32 -76.6266 33 -77.5437 34 -77.2720 35 -77.5437 36 -77.2720 37 -80.7411 38 -80.7588 39 -80.7411 40 -80.7588 41 -80.7077 42 -80.5459 43 -80.7077 44 -80.5459 45 -81.6696 46 -79.8893 47 -81.6696 48 -79.8893 49 -42.4865 50 -39.3667 51 -42.4865 52 -39.3667 53 -42.3223 54 -40.4739 55 -42.3223 56 -40.4739 57 -42.2874 58 -39.8377 59 -42.2874 60 -39.8377 61 -41.8959 62 -39.7392 63 -41.8959 64 -39.7392 65 -41.3622 66 -39.6665 67 -41.3622 68 -39.6665 69 -40.0217 70 -40.9869 71 -40.0217 72 -40.9869 73 -43.7347 74 -44.1987 75 -43.7347 76 -44.1987 77 -44.1079 78 -44.1482 79 -44.1079 80 -44.1482 81 -44.0265 82 -44.0768 83 -44.0265 84 -44.0768 85 -43.4541 86 -44.0239 87 -43.4541 88 -44.0239 89 -45.5405 90 -43.2778 91 -45.5405 92 -43.2778 93 -45.4888 94 -43.2346 95 -45.4888 96 -43.2346 E-fermi : -1.7097 XC(G=0): -4.2380 alpha+bet : -3.1374 Fermi energy: -1.7097405762 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5251 2.00000 2 -28.5072 2.00000 3 -26.3752 2.00000 4 -26.3663 2.00000 5 -25.7234 2.00000 6 -25.6315 2.00000 7 -25.5151 2.00000 8 -25.4375 2.00000 9 -25.4146 2.00000 10 -25.1889 2.00000 11 -25.0569 2.00000 12 -25.0137 2.00000 13 -24.6140 2.00000 14 -24.6055 2.00000 15 -24.4084 2.00000 16 -24.3862 2.00000 17 -24.3845 2.00000 18 -24.3622 2.00000 19 -24.3191 2.00000 20 -24.3104 2.00000 21 -24.1415 2.00000 22 -24.0370 2.00000 23 -23.3132 2.00000 24 -23.2895 2.00000 25 -23.1481 2.00000 26 -23.1459 2.00000 27 -22.1654 2.00000 28 -22.1648 2.00000 29 -21.8034 2.00000 30 -21.7963 2.00000 31 -21.5991 2.00000 32 -21.5165 2.00000 33 -21.2855 2.00000 34 -21.1787 2.00000 35 -20.3446 2.00000 36 -20.2859 2.00000 37 -20.2553 2.00000 38 -20.2239 2.00000 39 -20.0773 2.00000 40 -20.0029 2.00000 41 -14.8411 2.00000 42 -14.4437 2.00000 43 -14.2381 2.00000 44 -14.2152 2.00000 45 -13.8614 2.00000 46 -13.7329 2.00000 47 -13.4639 2.00000 48 -13.1358 2.00000 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202 4.9159 0.00000 203 4.9589 0.00000 204 5.0209 0.00000 205 5.1727 0.00000 206 5.2225 0.00000 207 5.2712 0.00000 208 5.3106 0.00000 209 5.3409 0.00000 210 5.3485 0.00000 211 5.4741 0.00000 212 5.4744 0.00000 213 5.5757 0.00000 214 5.6093 0.00000 215 5.6529 0.00000 216 5.6825 0.00000 217 5.7001 0.00000 218 5.7874 0.00000 219 5.8292 0.00000 220 5.8712 0.00000 221 5.8994 0.00000 222 5.9466 0.00000 223 5.9672 0.00000 224 6.0363 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5185 2.00000 2 -28.5095 2.00000 3 -26.3726 2.00000 4 -26.3681 2.00000 5 -25.7052 2.00000 6 -25.6608 2.00000 7 -25.4929 2.00000 8 -25.4558 2.00000 9 -25.3692 2.00000 10 -25.2563 2.00000 11 -25.0514 2.00000 12 -25.0306 2.00000 13 -24.6698 2.00000 14 -24.6567 2.00000 15 -24.4295 2.00000 16 -24.4152 2.00000 17 -24.4019 2.00000 18 -24.3909 2.00000 19 -24.2094 2.00000 20 -24.1762 2.00000 21 -24.1192 2.00000 22 -24.0406 2.00000 23 -23.3083 2.00000 24 -23.2963 2.00000 25 -23.1478 2.00000 26 -23.1467 2.00000 27 -22.1620 2.00000 28 -22.1619 2.00000 29 -21.8328 2.00000 30 -21.8321 2.00000 31 -21.5535 2.00000 32 -21.5117 2.00000 33 -21.2503 2.00000 34 -21.2001 2.00000 35 -20.3255 2.00000 36 -20.2911 2.00000 37 -20.2612 2.00000 38 -20.2503 2.00000 39 -20.0525 2.00000 40 -20.0155 2.00000 41 -14.8151 2.00000 42 -14.6384 2.00000 43 -14.2329 2.00000 44 -14.2210 2.00000 45 -13.8660 2.00000 46 -13.7858 2.00000 47 -13.3204 2.00000 48 -13.2659 2.00000 49 -13.0832 2.00000 50 -13.0208 2.00000 51 -12.7779 2.00000 52 -12.7454 2.00000 53 -12.5647 2.00000 54 -12.4992 2.00000 55 -11.9804 2.00000 56 -11.9213 2.00000 57 -11.5942 2.00000 58 -11.5173 2.00000 59 -11.4809 2.00000 60 -11.2827 2.00000 61 -11.2574 2.00000 62 -11.2275 2.00000 63 -10.9677 2.00000 64 -10.8633 2.00000 65 -10.7997 2.00000 66 -10.7476 2.00000 67 -10.7297 2.00000 68 -10.6383 2.00000 69 -10.5880 2.00000 70 -10.4960 2.00000 71 -10.2812 2.00000 72 -10.2118 2.00000 73 -10.1112 2.00000 74 -10.0700 2.00000 75 -10.0320 2.00000 76 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----------------------------------------------------------------------------------- total drift: -0.018209 0.060745 0.042937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7828306779 eV energy without entropy= -504.7828306260 energy(sigma->0) = -504.78283065 d Force = 0.2673310E-03[ 0.173E-03, 0.361E-03] d Energy = 0.2605100E-03 0.682E-05 d Force =-0.1938983E+01[-0.194E+01,-0.194E+01] d Ewald =-0.1938983E+01 0.219E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000261 1 .order -0.000267 -0.000361 -0.000173 (g-gl).g = 0.127E-02 g.g = 0.171E-02 gl.gl = 0.190E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho = 0.473E-04 gamma = 0.66608 trial = 0.20803 opt step = 0.39952 (harmonic = 0.39952) maximal distance =0.00096775 next E = -504.782917 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1335283E-03 (-0.2646227E-02) number of electron 320.0000013 magnetization augmentation part 24.2912641 magnetization free energy = -0.499474730510E+03 energy without entropy= -0.499474730461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5016225E-04 (-0.6024343E-04) number of electron 320.0000013 magnetization augmentation part 24.2914095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 1.3052 free energy = -0.499474780672E+03 energy without entropy= -0.499474780625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.6103124E-05 (-0.1419687E-05) number of electron 320.0000013 magnetization augmentation part 24.2914095 magnetization free energy = -0.499474774569E+03 energy without entropy= -0.499474774525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 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----------------------------------------------------------------------------------- -0.20493 -0.12060 15.12504 -0.017678 -0.004623 -0.005538 3.40031 4.82969 15.12504 -0.017678 -0.004623 -0.005538 6.93307 9.13781 21.23029 -0.014055 -0.006016 -0.017025 3.32784 4.18751 21.23029 -0.014055 -0.006016 -0.017025 3.23989 8.18897 19.01225 -0.007099 -0.030396 0.028635 3.83508 1.51543 12.62251 0.000437 0.011322 0.005309 6.84512 3.23868 19.01225 -0.007099 -0.030396 0.028635 0.22985 6.46573 12.62251 0.000437 0.011322 0.005309 0.87505 2.44301 18.79438 0.010503 -0.010112 -0.009924 6.34475 7.40781 12.30961 0.012033 0.002533 -0.007518 4.48028 7.39330 18.79438 0.010503 -0.010112 -0.009924 2.73952 2.45751 12.30961 0.012033 0.002533 -0.007518 3.32303 8.74033 20.48246 -0.013251 0.000565 0.008325 3.91418 0.36303 11.76033 0.003066 -0.007546 -0.001546 6.92827 3.79004 20.48246 -0.013251 0.000565 0.008325 0.30895 5.31332 11.76033 0.003066 -0.007546 -0.001546 3.11768 9.33278 18.13888 -0.017601 0.028588 -0.023094 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1.20852 6.95369 21.68145 -0.001342 -0.002620 -0.005290 4.70617 6.12537 19.85985 -0.003809 -0.002901 0.000547 4.81375 2.00339 21.68145 -0.001342 -0.002620 -0.005290 2.08220 0.05427 20.45681 -0.011864 -0.000983 0.000927 2.08428 8.20605 21.57277 -0.006627 -0.007891 -0.002964 5.68743 5.00457 20.45681 -0.011864 -0.000983 0.000927 5.68952 3.25576 21.57277 -0.006627 -0.007891 -0.002964 0.94582 4.96294 20.56125 0.005125 0.004996 -0.009507 0.98238 3.20990 21.56080 0.006945 0.001087 0.002866 4.55105 0.01265 20.56125 0.005125 0.004996 -0.009507 4.58762 8.16020 21.56080 0.006945 0.001087 0.002866 1.92160 6.10703 19.97340 -0.005356 -0.004014 -0.005988 1.83465 1.95951 21.69441 0.004725 -0.000921 0.007529 5.52684 1.15673 19.97340 -0.005356 -0.004014 -0.005988 5.43988 6.90980 21.69441 0.004725 -0.000921 0.007529 2.68855 5.66407 23.46722 -0.004511 0.013754 -0.006636 2.47324 3.15443 18.90199 0.007265 0.012071 0.006386 6.29379 0.71378 23.46722 -0.004511 0.013754 -0.006636 6.07847 8.10472 18.90199 0.007265 0.012071 0.006386 0.00386 -0.48472 23.86456 -0.012907 -0.000725 -0.006236 0.47849 7.98203 18.91825 0.000490 0.002786 -0.002883 3.60910 4.46557 23.86456 -0.012907 -0.000725 -0.006236 4.08372 3.03173 18.91825 0.000490 0.002786 -0.002883 ----------------------------------------------------------------------------------- total drift: 0.008610 0.058246 0.053605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7829022592 eV energy without entropy= -504.7829022149 energy(sigma->0) = -504.78290224 d Force = 0.7804163E-04[-0.337E-05, 0.159E-03] d Energy = 0.7158125E-04 0.646E-05 d Force =-0.1784770E+01[-0.178E+01,-0.178E+01] d Ewald =-0.1784771E+01 0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8374318E-05 (-0.2737911E-02) number of electron 320.0000013 magnetization augmentation part 24.2908524 magnetization free energy = -0.499474789046E+03 energy without entropy= -0.499474789004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5112387E-04 (-0.5863927E-04) number of electron 320.0000013 magnetization augmentation part 24.2911033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.2663 free energy = -0.499474840170E+03 energy without entropy= -0.499474840130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4720758E-05 (-0.1307150E-05) number of electron 320.0000013 magnetization augmentation part 24.2911033 magnetization free energy = -0.499474835450E+03 energy without entropy= -0.499474835411E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6313 2 -41.6313 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-.247E+01 -.138E-03 0.385E-04 -.133E-03 0.384E+02 0.117E+02 -.417E+01 -.450E+02 -.134E+02 0.152E+00 0.663E+01 0.170E+01 0.399E+01 0.170E-03 0.428E-05 -.175E-03 -.175E+02 0.526E+02 -.245E+03 0.192E+02 -.583E+02 0.251E+03 -.177E+01 0.571E+01 -.598E+01 0.212E-03 0.994E-04 -.721E-04 -.333E+02 0.222E+02 -.629E+01 0.396E+02 -.249E+02 0.241E+01 -.634E+01 0.270E+01 0.384E+01 0.112E-03 -.153E-03 -.158E-03 -.175E+02 0.526E+02 -.245E+03 0.192E+02 -.583E+02 0.251E+03 -.177E+01 0.571E+01 -.598E+01 0.212E-03 0.994E-04 -.721E-04 -.333E+02 0.222E+02 -.629E+01 0.396E+02 -.249E+02 0.241E+01 -.634E+01 0.270E+01 0.384E+01 0.112E-03 -.153E-03 -.158E-03 ----------------------------------------------------------------------------------------------- -.404E+01 0.455E+02 0.143E+03 -.561E-12 0.359E-12 -.162E-11 0.409E+01 -.454E+02 -.143E+03 -.295E-01 -.200E-01 -.846E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20488 -0.12084 15.12523 -0.015167 -0.003074 -0.006364 3.40035 4.82945 15.12523 -0.015167 -0.003074 -0.006364 6.93287 9.13784 21.23009 -0.012428 -0.006414 -0.013274 3.32764 4.18754 21.23009 -0.012428 -0.006414 -0.013274 3.23972 8.18889 19.01234 -0.000550 -0.006225 0.019559 3.83526 1.51557 12.62260 0.003093 0.000388 0.000434 6.84495 3.23859 19.01234 -0.000550 -0.006225 0.019559 0.23003 6.46586 12.62260 0.003093 0.000388 0.000434 0.87511 2.44303 18.79421 0.002149 -0.004212 -0.007562 6.34502 7.40786 12.30950 0.006321 0.006140 -0.005843 4.48034 7.39333 18.79421 0.002149 -0.004212 -0.007562 2.73979 2.45756 12.30950 0.006321 0.006140 -0.005843 3.32273 8.74030 20.48286 -0.010538 -0.005701 -0.004773 3.91441 0.36309 11.76026 0.003372 -0.001163 0.003333 6.92797 3.79001 20.48286 -0.010538 -0.005701 -0.004773 0.30917 5.31338 11.76026 0.003372 -0.001163 0.003333 3.11732 9.33325 18.13886 -0.014476 0.009563 -0.007099 3.59117 0.99118 14.09150 0.007255 -0.002361 0.004039 6.72255 4.38295 18.13886 -0.014476 0.009563 -0.007099 -0.01407 5.94147 14.09150 0.007255 -0.002361 0.004039 2.07125 7.27726 18.95883 0.019465 0.019834 -0.000378 5.13952 2.27917 12.69999 -0.010107 -0.001419 0.001195 5.67649 2.32696 18.95883 0.019465 0.019834 -0.000378 1.53428 7.22946 12.69999 -0.010107 -0.001419 0.001195 1.15433 0.61590 16.55083 0.003943 0.006840 0.005996 5.43180 8.79340 14.21160 0.015743 -0.005830 -0.002866 4.75957 5.56620 16.55083 0.003943 0.006840 0.005996 1.82656 3.84311 14.21160 0.015743 -0.005830 -0.002866 1.87029 5.16383 16.63419 -0.004064 -0.018427 0.002185 4.88904 4.62172 13.84496 -0.005419 -0.011327 -0.003919 5.47553 0.21354 16.63419 -0.004064 -0.018427 0.002185 1.28380 9.57201 13.84496 -0.005419 -0.011327 -0.003919 0.53859 7.72824 15.86531 0.001173 0.001882 -0.000776 6.71405 1.90273 14.64798 0.000313 -0.008565 0.013278 4.14382 2.77795 15.86531 0.001173 0.001882 -0.000776 3.10882 6.85303 14.64798 0.000313 -0.008565 0.013278 1.25897 0.57951 20.65635 0.007303 0.005565 0.001242 1.24057 7.89300 22.00592 0.008109 -0.002647 0.003556 4.86420 5.52981 20.65635 0.007303 0.005565 0.001242 4.84581 2.94270 22.00592 0.008109 -0.002647 0.003556 1.75405 5.50848 20.78467 -0.008338 0.002350 0.000974 1.83142 2.90867 21.98090 0.002339 0.007842 -0.002922 5.35928 0.55818 20.78467 -0.008338 0.002350 0.000974 5.43665 7.85897 21.98090 0.002339 0.007842 -0.002922 3.42888 5.11300 23.16145 -0.000482 -0.001929 0.014117 3.29446 3.37557 19.40202 -0.008287 -0.000785 0.002763 7.03411 0.16271 23.16145 -0.000482 -0.001929 0.014117 6.89969 8.32587 19.40202 -0.008287 -0.000785 0.002763 0.94496 1.33790 17.16933 -0.001020 0.006109 0.002499 5.76434 8.26157 13.37531 0.003977 -0.002761 0.009645 4.55020 6.28819 17.16933 -0.001020 0.006109 0.002499 2.15911 3.31127 13.37531 0.003977 -0.002761 0.009645 1.86318 0.09169 16.97157 -0.001004 0.004087 -0.002111 4.74693 9.44952 13.91615 -0.001379 0.004815 0.001994 5.46841 5.04198 16.97157 -0.001004 0.004087 -0.002111 1.14170 4.49923 13.91615 -0.001379 0.004815 0.001994 1.15519 4.59233 16.29542 0.009567 -0.002393 0.001097 5.74704 5.13410 13.89232 0.015063 0.011354 0.000163 4.76042 9.54263 16.29542 0.009567 -0.002393 0.001097 2.14180 0.18381 13.89232 0.015063 0.011354 0.000163 1.49098 6.07106 16.54563 -0.002276 0.012250 0.001538 4.99433 3.84889 13.21587 0.005022 0.002740 0.001349 5.09622 1.12077 16.54563 -0.002276 0.012250 0.001538 1.38909 8.79918 13.21587 0.005022 0.002740 0.001349 1.43893 7.87762 15.49151 0.010169 -0.003519 -0.000584 6.11500 2.00512 13.80096 -0.002293 -0.001612 -0.001092 5.04417 2.92732 15.49151 0.010169 -0.003519 -0.000584 2.50976 6.95542 13.80096 -0.002293 -0.001612 -0.001092 0.18258 7.03873 15.16944 -0.002295 -0.003741 -0.004775 0.33370 2.38898 14.44293 0.004329 -0.002494 -0.000724 3.78782 2.08844 15.16944 -0.002295 -0.003741 -0.004775 3.93894 7.33927 14.44293 0.004329 -0.002494 -0.000724 1.10082 1.17529 19.85991 -0.003069 -0.003185 0.000454 1.20816 6.95350 21.68134 -0.001685 -0.003164 -0.005520 4.70606 6.12559 19.85991 -0.003069 -0.003185 0.000454 4.81340 2.00321 21.68134 -0.001685 -0.003164 -0.005520 2.08199 0.05444 20.45685 -0.009438 -0.002078 0.000302 2.08404 8.20580 21.57238 -0.008069 -0.007930 -0.002020 5.68722 5.00474 20.45685 -0.009438 -0.002078 0.000302 5.68928 3.25550 21.57238 -0.008069 -0.007930 -0.002020 0.94566 4.96292 20.56123 0.004811 0.004413 -0.008020 0.98244 3.20992 21.56078 0.000187 0.002461 0.000595 4.55090 0.01262 20.56123 0.004811 0.004413 -0.008020 4.58767 8.16021 21.56078 0.000187 0.002461 0.000595 1.92144 6.10691 19.97326 -0.005869 -0.007704 0.000596 1.83471 1.95965 21.69434 0.003820 -0.007342 0.005967 5.52667 1.15661 19.97326 -0.005869 -0.007704 0.000596 5.43995 6.90995 21.69434 0.003820 -0.007342 0.005967 2.68876 5.66464 23.46663 0.000904 0.009094 -0.007681 2.47326 3.15495 18.90215 0.000311 0.009303 0.000548 6.29400 0.71434 23.46663 0.000904 0.009094 -0.007681 6.07849 8.10525 18.90215 0.000311 0.009303 0.000548 0.00285 -0.48518 23.86462 -0.013822 -0.000424 -0.005682 0.47831 7.98204 18.91813 0.003336 0.001395 -0.005432 3.60809 4.46512 23.86462 -0.013822 -0.000424 -0.005682 4.08355 3.03175 18.91813 0.003336 0.001395 -0.005432 ----------------------------------------------------------------------------------- total drift: 0.019945 0.054369 0.049774 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7831196875 eV energy without entropy= -504.7831196488 energy(sigma->0) = -504.78311967 d Force = 0.2170235E-03[ 0.164E-03, 0.270E-03] d Energy = 0.2174283E-03-0.405E-06 d Force =-0.1284785E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1284783E+01-0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000217 1 .order -0.000217 -0.000270 -0.000164 (g-gl).g = 0.115E-02 g.g = 0.111E-02 gl.gl = 0.171E-02 g(Force) = 0.111E-02 g(Stress)= 0.000E+00 ortho =-0.176E-04 gamma = 0.67402 trial = 0.24633 opt step = 0.62314 (harmonic = 0.62314) maximal distance =0.00143086 next E = -504.783244 (d E = -0.00034) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2393349E-03 (-0.6404309E-02) number of electron 320.0000012 magnetization augmentation part 24.2903324 magnetization free energy = -0.499474600835E+03 energy without entropy= -0.499474600798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1193745E-03 (-0.1365396E-03) number of electron 320.0000012 magnetization augmentation part 24.2907273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 1.2953 free energy = -0.499474720210E+03 energy without entropy= -0.499474720174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1162166E-04 (-0.3615177E-05) number of electron 320.0000012 magnetization augmentation part 24.2904860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 1.0142 1.8442 free energy = -0.499474708588E+03 energy without entropy= -0.499474708555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1565786E-07 (-0.1175930E-05) number of electron 320.0000012 magnetization augmentation part 24.2904860 magnetization free energy = -0.499474708604E+03 energy without entropy= -0.499474708572E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6319 2 -41.6319 3 -44.6056 4 -44.6056 5-100.0812 6 -96.0033 7-100.0812 8 -96.0033 9 -79.8520 10 -75.6688 11 -79.8520 12 -75.6688 13 -80.1730 14 -75.2688 15 -80.1730 16 -75.2688 17 -79.4086 18 -76.1479 19 -79.4086 20 -76.1479 21 -79.7683 22 -75.9109 23 -79.7683 24 -75.9109 25 -78.5507 26 -77.0679 27 -78.5507 28 -77.0679 29 -78.4243 30 -76.6262 31 -78.4243 32 -76.6262 33 -77.5463 34 -77.2770 35 -77.5463 36 -77.2770 37 -80.7396 38 -80.7538 39 -80.7396 40 -80.7538 41 -80.7083 42 -80.5431 43 -80.7083 44 -80.5431 45 -81.6650 46 -79.8941 47 -81.6650 48 -79.8941 49 -42.4916 50 -39.3524 51 -42.4916 52 -39.3524 53 -42.3214 54 -40.4753 55 -42.3214 56 -40.4753 57 -42.2914 58 -39.8409 59 -42.2914 60 -39.8409 61 -41.9059 62 -39.7371 63 -41.9059 64 -39.7371 65 -41.3671 66 -39.6799 67 -41.3671 68 -39.6799 69 -40.0226 70 -40.9939 71 -40.0226 72 -40.9939 73 -43.7348 74 -44.1967 75 -43.7348 76 -44.1967 77 -44.1081 78 -44.1384 79 -44.1081 80 -44.1384 81 -44.0244 82 -44.0784 83 -44.0244 84 -44.0784 85 -43.4507 86 -44.0267 87 -43.4507 88 -44.0267 89 -45.5321 90 -43.2878 91 -45.5321 92 -43.2878 93 -45.4821 94 -43.2443 95 -45.4821 96 -43.2443 E-fermi : -1.7089 XC(G=0): -4.2441 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289182 Edisp (eV): -5.30852 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78577.50770 78939.32429-85472.31799 -404.79389 392.30063 324.34079 Hartree 83347.78580 83673.12463-77717.35678 -202.59497 190.60744 186.94800 E(xc) -1470.59896 -1470.13400 -1473.73932 -1.00473 1.05264 0.88589 Local ************************158824.36989 567.31002 -542.25786 -483.21149 n-local -843.02550 -835.75430 -856.80609 -2.86592 0.86734 1.00794 augment 206.90563 209.05864 219.95799 2.56162 -2.64745 -1.71268 Kinetic 6064.89269 6082.83960 6265.60898 41.77284 -39.72441 -29.08445 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72429 -6.47681 -5.85041 0.07505 -0.10527 -0.01209 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-.174E+02 0.526E+02 -.245E+03 0.191E+02 -.583E+02 0.251E+03 -.176E+01 0.571E+01 -.598E+01 0.124E-03 -.160E-04 -.323E-03 -.333E+02 0.222E+02 -.626E+01 0.396E+02 -.249E+02 0.238E+01 -.635E+01 0.270E+01 0.384E+01 -.206E-03 0.109E-04 0.109E-03 -.174E+02 0.526E+02 -.245E+03 0.191E+02 -.583E+02 0.251E+03 -.176E+01 0.571E+01 -.598E+01 0.124E-03 -.160E-04 -.323E-03 -.333E+02 0.222E+02 -.626E+01 0.396E+02 -.249E+02 0.238E+01 -.635E+01 0.270E+01 0.384E+01 -.206E-03 0.109E-04 0.109E-03 ----------------------------------------------------------------------------------------------- -.405E+01 0.453E+02 0.143E+03 0.561E-12 -.512E-12 0.687E-12 0.406E+01 -.452E+02 -.143E+03 -.430E-02 -.585E-02 -.421E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20481 -0.12121 15.12553 -0.009478 -0.002724 -0.007263 3.40043 4.82908 15.12553 -0.009478 -0.002724 -0.007263 6.93257 9.13788 21.22977 -0.008589 -0.006970 -0.008972 3.32734 4.18758 21.22977 -0.008589 -0.006970 -0.008972 3.23946 8.18876 19.01246 0.012463 0.035650 0.002403 3.83554 1.51577 12.62273 0.008387 -0.017759 -0.007223 6.84470 3.23846 19.01246 0.012463 0.035650 0.002403 0.23031 6.46607 12.62273 0.008387 -0.017759 -0.007223 0.87520 2.44307 18.79396 -0.010202 0.003349 -0.001570 6.34544 7.40793 12.30933 -0.004381 0.014032 -0.001426 4.48044 7.39337 18.79396 -0.010202 0.003349 -0.001570 2.74020 2.45763 12.30933 -0.004381 0.014032 -0.001426 3.32227 8.74026 20.48347 -0.007166 -0.012927 -0.022728 3.91475 0.36318 11.76016 0.001011 0.009564 0.012179 6.92751 3.78996 20.48347 -0.007166 -0.012927 -0.022728 0.30952 5.31347 11.76016 0.001011 0.009564 0.012179 3.11676 9.33397 18.13883 -0.007334 -0.025324 0.019851 3.59136 0.99112 14.09155 0.004834 0.000724 0.003701 6.72200 4.38367 18.13883 -0.007334 -0.025324 0.019851 -0.01387 5.94141 14.09155 0.004834 0.000724 0.003701 2.07124 7.27741 18.95870 0.009773 0.008663 -0.000180 5.13961 2.27930 12.70035 -0.006894 0.000174 -0.002055 5.67648 2.32711 18.95870 0.009773 0.008663 -0.000180 1.53438 7.22959 12.70035 -0.006894 0.000174 -0.002055 1.15467 0.61649 16.55087 0.005614 -0.004597 -0.001508 5.43209 8.79352 14.21227 0.017337 -0.017074 -0.027835 4.75990 5.56679 16.55087 0.005614 -0.004597 -0.001508 1.82685 3.84322 14.21227 0.017337 -0.017074 -0.027835 1.87028 5.16335 16.63426 0.003615 -0.015194 0.006736 4.88943 4.62183 13.84498 -0.008280 -0.010974 -0.001879 5.47552 0.21305 16.63426 0.003615 -0.015194 0.006736 1.28420 9.57212 13.84498 -0.008280 -0.010974 -0.001879 0.53902 7.72812 15.86528 -0.004346 -0.000330 0.000023 6.71373 1.90247 14.64800 0.010059 -0.008950 0.028863 4.14425 2.77782 15.86528 -0.004346 -0.000330 0.000023 3.10850 6.85276 14.64800 0.010059 -0.008950 0.028863 1.25899 0.58003 20.65651 0.000853 0.006653 0.002615 1.24008 7.89278 22.00541 0.013129 0.003589 0.004320 4.86422 5.53033 20.65651 0.000853 0.006653 0.002615 4.84531 2.94248 22.00541 0.013129 0.003589 0.004320 1.75391 5.50823 20.78484 -0.007348 0.009887 -0.013195 1.83110 2.90858 21.98092 0.013738 0.016507 0.005146 5.35915 0.55793 20.78484 -0.007348 0.009887 -0.013195 5.43634 7.85888 21.98092 0.013738 0.016507 0.005146 3.42891 5.11260 23.16143 -0.010966 0.008213 0.012413 3.29449 3.37571 19.40186 -0.003670 0.004576 0.015109 7.03414 0.16230 23.16143 -0.010966 0.008213 0.012413 6.89973 8.32600 19.40186 -0.003670 0.004576 0.015109 0.94486 1.33805 17.16949 -0.001467 0.010935 0.007652 5.76459 8.26137 13.37504 0.001065 0.004797 0.026662 4.55010 6.28834 17.16949 -0.001467 0.010935 0.007652 2.15936 3.31107 13.37504 0.001065 0.004797 0.026662 1.86367 0.09215 16.97148 -0.005246 0.007638 -0.003323 4.74729 9.44954 13.91613 0.000900 0.002938 0.005502 5.46891 5.04244 16.97148 -0.005246 0.007638 -0.003323 1.14205 4.49924 13.91613 0.000900 0.002938 0.005502 1.15573 4.59177 16.29493 0.002611 -0.006249 -0.001590 5.74728 5.13445 13.89248 0.015397 0.009772 -0.000897 4.76096 9.54206 16.29493 0.002611 -0.006249 -0.001590 2.14205 0.18416 13.89248 0.015397 0.009772 -0.000897 1.49108 6.07058 16.54573 -0.003788 0.012409 0.001042 4.99469 3.84896 13.21587 0.005927 0.004551 0.002628 5.09631 1.12029 16.54573 -0.003788 0.012409 0.001042 1.38946 8.79926 13.21587 0.005927 0.004551 0.002628 1.43948 7.87723 15.49193 0.013751 -0.002807 -0.003131 6.11495 2.00496 13.80144 -0.007215 -0.000305 -0.010979 5.04472 2.92694 15.49193 0.013751 -0.002807 -0.003131 2.50971 6.95526 13.80144 -0.007215 -0.000305 -0.010979 0.18300 7.03844 15.16942 -0.001191 -0.001981 -0.004010 0.33354 2.38858 14.44326 0.003301 -0.002634 -0.001369 3.78823 2.08815 15.16942 -0.001191 -0.001981 -0.004010 3.93877 7.33888 14.44326 0.003301 -0.002634 -0.001369 1.10065 1.17564 19.86000 -0.001570 -0.003576 -0.000201 1.20763 6.95322 21.68117 -0.001935 -0.003957 -0.005807 4.70589 6.12593 19.86000 -0.001570 -0.003576 -0.000201 4.81286 2.00293 21.68117 -0.001935 -0.003957 -0.005807 2.08166 0.05471 20.45691 -0.005207 -0.004210 -0.000798 2.08367 8.20541 21.57177 -0.009850 -0.008113 -0.000732 5.68690 5.00500 20.45691 -0.005207 -0.004210 -0.000798 5.68890 3.25511 21.57177 -0.009850 -0.008113 -0.000732 0.94542 4.96288 20.56120 0.004411 0.003216 -0.006129 0.98252 3.20993 21.56074 -0.010143 0.004432 -0.003061 4.55066 0.01258 20.56120 0.004411 0.003216 -0.006129 4.58776 8.16023 21.56074 -0.010143 0.004432 -0.003061 1.92118 6.10672 19.97304 -0.006498 -0.013680 0.010670 1.83481 1.95987 21.69423 0.002530 -0.017447 0.003341 5.52642 1.15642 19.97304 -0.006498 -0.013680 0.010670 5.44005 6.91017 21.69423 0.002530 -0.017447 0.003341 2.68909 5.66550 23.46574 0.009787 0.001692 -0.009700 2.47328 3.15576 18.90239 -0.010489 0.004666 -0.008888 6.29432 0.71521 23.46574 0.009787 0.001692 -0.009700 6.07852 8.10606 18.90239 -0.010489 0.004666 -0.008888 0.00131 -0.48588 23.86470 -0.014897 -0.000134 -0.004711 0.47804 7.98206 18.91793 0.007654 -0.000712 -0.009695 3.60654 4.46442 23.86470 -0.014897 -0.000134 -0.004711 4.08328 3.03177 18.91793 0.007654 -0.000712 -0.009695 ----------------------------------------------------------------------------------- total drift: 0.013143 0.066813 0.060469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7832318604 eV energy without entropy= -504.7832318284 energy(sigma->0) = -504.78323184 d Force = 0.1097794E-03[-0.306E-04, 0.250E-03] d Energy = 0.1121730E-03-0.239E-05 d Force =-0.1965164E+01[-0.197E+01,-0.197E+01] d Ewald =-0.1965165E+01 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8651223E-05 (-0.2484711E-02) number of electron 320.0000012 magnetization augmentation part 24.2903799 magnetization free energy = -0.499474717239E+03 energy without entropy= -0.499474717210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4562777E-04 (-0.5174066E-04) number of electron 320.0000012 magnetization augmentation part 24.2903175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 1.0494 free energy = -0.499474762867E+03 energy without entropy= -0.499474762838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2835146E-05 (-0.9414161E-06) number of electron 320.0000012 magnetization augmentation part 24.2903175 magnetization free energy = -0.499474760032E+03 energy without entropy= -0.499474760004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6320 2 -41.6320 3 -44.6058 4 -44.6058 5-100.0808 6 -96.0040 7-100.0808 8 -96.0040 9 -79.8515 10 -75.6671 11 -79.8515 12 -75.6671 13 -80.1741 14 -75.2706 15 -80.1741 16 -75.2706 17 -79.4093 18 -76.1496 19 -79.4093 20 -76.1496 21 -79.7666 22 -75.9125 23 -79.7666 24 -75.9125 25 -78.5500 26 -77.0685 27 -78.5500 28 -77.0685 29 -78.4252 30 -76.6249 31 -78.4252 32 -76.6249 33 -77.5459 34 -77.2784 35 -77.5459 36 -77.2784 37 -80.7403 38 -80.7530 39 -80.7403 40 -80.7530 41 -80.7105 42 -80.5431 43 -80.7105 44 -80.5431 45 -81.6639 46 -79.8956 47 -81.6639 48 -79.8956 49 -42.4904 50 -39.3528 51 -42.4904 52 -39.3528 53 -42.3219 54 -40.4735 55 -42.3219 56 -40.4735 57 -42.2938 58 -39.8372 59 -42.2938 60 -39.8372 61 -41.9029 62 -39.7380 63 -41.9029 64 -39.7380 65 -41.3660 66 -39.6799 67 -41.3660 68 -39.6799 69 -40.0217 70 -40.9940 71 -40.0217 72 -40.9940 73 -43.7357 74 -44.1961 75 -43.7357 76 -44.1961 77 -44.1093 78 -44.1394 79 -44.1093 80 -44.1394 81 -44.0271 82 -44.0784 83 -44.0271 84 -44.0784 85 -43.4531 86 -44.0245 87 -43.4531 88 -44.0245 89 -45.5327 90 -43.2893 91 -45.5327 92 -43.2893 93 -45.4826 94 -43.2439 95 -45.4826 96 -43.2439 E-fermi : -1.7087 XC(G=0): -4.2413 alpha+bet : -3.1374 Fermi energy: -1.7086522194 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5199 2.00000 2 -28.5020 2.00000 3 -26.3676 2.00000 4 -26.3586 2.00000 5 -25.7217 2.00000 6 -25.6290 2.00000 7 -25.5155 2.00000 8 -25.4372 2.00000 9 -25.4135 2.00000 10 -25.1874 2.00000 11 -25.0565 2.00000 12 -25.0128 2.00000 13 -24.6185 2.00000 14 -24.6110 2.00000 15 -24.4127 2.00000 16 -24.3906 2.00000 17 -24.3856 2.00000 18 -24.3633 2.00000 19 -24.3229 2.00000 20 -24.3125 2.00000 21 -24.1370 2.00000 22 -24.0335 2.00000 23 -23.3147 2.00000 24 -23.2907 2.00000 25 -23.1540 2.00000 26 -23.1515 2.00000 27 -22.1681 2.00000 28 -22.1676 2.00000 29 -21.8112 2.00000 30 -21.8044 2.00000 31 -21.5957 2.00000 32 -21.5129 2.00000 33 -21.2843 2.00000 34 -21.1771 2.00000 35 -20.3478 2.00000 36 -20.2882 2.00000 37 -20.2608 2.00000 38 -20.2291 2.00000 39 -20.0806 2.00000 40 -20.0065 2.00000 41 -14.8432 2.00000 42 -14.4479 2.00000 43 -14.2340 2.00000 44 -14.2110 2.00000 45 -13.8600 2.00000 46 -13.7313 2.00000 47 -13.4637 2.00000 48 -13.1348 2.00000 49 -12.9635 2.00000 50 -12.8484 2.00000 51 -12.8333 2.00000 52 -12.8001 2.00000 53 -12.5947 2.00000 54 -12.5645 2.00000 55 -12.0711 2.00000 56 -11.8527 2.00000 57 -11.7680 2.00000 58 -11.6257 2.00000 59 -11.5735 2.00000 60 -11.3362 2.00000 61 -11.3074 2.00000 62 -11.2170 2.00000 63 -11.0225 2.00000 64 -10.8581 2.00000 65 -10.8036 2.00000 66 -10.7315 2.00000 67 -10.7035 2.00000 68 -10.6712 2.00000 69 -10.5872 2.00000 70 -10.4585 2.00000 71 -10.4121 2.00000 72 -10.2198 2.00000 73 -10.1661 2.00000 74 -10.0458 2.00000 75 -10.0246 2.00000 76 -10.0164 2.00000 77 -9.9647 2.00000 78 -9.7481 2.00000 79 -9.7476 2.00000 80 -9.7450 2.00000 81 -9.7044 2.00000 82 -9.6003 2.00000 83 -9.5873 2.00000 84 -9.4607 2.00000 85 -9.1624 2.00000 86 -8.8679 2.00000 87 -8.7085 2.00000 88 -8.6831 2.00000 89 -8.5061 2.00000 90 -8.4927 2.00000 91 -8.4694 2.00000 92 -8.3535 2.00000 93 -8.3468 2.00000 94 -8.3210 2.00000 95 -8.2040 2.00000 96 -8.1467 2.00000 97 -8.0872 2.00000 98 -8.0650 2.00000 99 -7.9720 2.00000 100 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289186 Edisp (eV): -5.30868 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78578.35995 78941.08594-85473.31768 -404.93121 392.57563 324.43186 Hartree 83349.08870 83674.63474-77718.59932 -202.69529 190.71945 186.97948 E(xc) -1470.59986 -1470.13223 -1473.73709 -1.00576 1.05312 0.88590 Local ************************158826.68852 567.51050 -542.63854 -483.33008 n-local -843.02236 -835.72868 -856.79906 -2.85943 0.87576 1.01013 augment 206.91224 209.05620 219.95356 2.56667 -2.64658 -1.71303 Kinetic 6065.00953 6082.77296 6265.53624 41.84103 -39.73054 -29.09466 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72423 -6.47729 -5.84999 0.07529 -0.10494 -0.01206 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----------------------------------------------------------------------------------- total drift: 0.016681 0.080367 0.040090 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7834395138 eV energy without entropy= -504.7834394860 energy(sigma->0) = -504.78343950 d Force = 0.2061791E-03[ 0.173E-03, 0.239E-03] d Energy = 0.2076534E-03-0.147E-05 d Force =-0.1614202E+01[-0.161E+01,-0.161E+01] d Ewald =-0.1614202E+01 0.194E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000208 1 .order -0.000206 -0.000239 -0.000173 (g-gl).g = 0.131E-02 g.g = 0.130E-02 gl.gl = 0.111E-02 g(Force) = 0.130E-02 g(Stress)= 0.000E+00 ortho =-0.813E-04 gamma = 1.18101 trial = 0.19791 opt step = 0.71647 (harmonic = 0.71647) maximal distance =0.00200142 next E = -504.783665 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4795051E-03 (-0.1694548E-01) number of electron 320.0000011 magnetization augmentation part 24.2901018 magnetization free energy = -0.499474283362E+03 energy without entropy= -0.499474283340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3040303E-03 (-0.3460013E-03) number of electron 320.0000011 magnetization augmentation part 24.2899013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 1.0494 free energy = -0.499474587392E+03 energy without entropy= -0.499474587371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1882884E-04 (-0.7172240E-05) number of electron 320.0000011 magnetization augmentation part 24.2900438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 1.0777 1.7376 free energy = -0.499474568564E+03 energy without entropy= -0.499474568544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3374204E-05 (-0.3965168E-05) number of electron 320.0000011 magnetization augmentation part 24.2900438 magnetization free energy = -0.499474565189E+03 energy without entropy= -0.499474565172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6318 2 -41.6318 3 -44.6061 4 -44.6061 5-100.0800 6 -96.0062 7-100.0800 8 -96.0062 9 -79.8496 10 -75.6653 11 -79.8496 12 -75.6653 13 -80.1759 14 -75.2773 15 -80.1759 16 -75.2773 17 -79.4100 18 -76.1528 19 -79.4100 20 -76.1528 21 -79.7635 22 -75.9153 23 -79.7635 24 -75.9153 25 -78.5480 26 -77.0698 27 -78.5480 28 -77.0698 29 -78.4258 30 -76.6228 31 -78.4258 32 -76.6228 33 -77.5458 34 -77.2797 35 -77.5458 36 -77.2797 37 -80.7414 38 -80.7519 39 -80.7414 40 -80.7519 41 -80.7158 42 -80.5421 43 -80.7158 44 -80.5421 45 -81.6615 46 -79.8980 47 -81.6615 48 -79.8980 49 -42.4853 50 -39.3536 51 -42.4853 52 -39.3536 53 -42.3223 54 -40.4712 55 -42.3223 56 -40.4712 57 -42.2983 58 -39.8277 59 -42.2983 60 -39.8277 61 -41.8975 62 -39.7399 63 -41.8975 64 -39.7399 65 -41.3620 66 -39.6804 67 -41.3620 68 -39.6804 69 -40.0196 70 -40.9958 71 -40.0196 72 -40.9958 73 -43.7371 74 -44.1937 75 -43.7371 76 -44.1937 77 -44.1129 78 -44.1417 79 -44.1129 80 -44.1417 81 -44.0338 82 -44.0779 83 -44.0338 84 -44.0779 85 -43.4596 86 -44.0190 87 -43.4596 88 -44.0190 89 -45.5338 90 -43.2925 91 -45.5338 92 -43.2925 93 -45.4825 94 -43.2426 95 -45.4825 96 -43.2426 E-fermi : -1.7081 XC(G=0): -4.2370 alpha+bet : -3.1374 Fermi energy: -1.7081257441 k-point 1 : 0.0000 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----------------------------------------------------------------------------------- total drift: 0.010079 0.085987 0.006143 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7836528976 eV energy without entropy= -504.7836528804 energy(sigma->0) = -504.78365289 d Force = 0.1934619E-03[-0.667E-04, 0.454E-03] d Energy = 0.2133838E-03-0.199E-04 d Force =-0.4227186E+01[-0.423E+01,-0.423E+01] d Ewald =-0.4227187E+01 0.348E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4848694E-04 (-0.3567865E-02) number of electron 320.0000010 magnetization augmentation part 24.2902183 magnetization free energy = -0.499474520077E+03 energy without entropy= -0.499474520060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6881678E-04 (-0.7744629E-04) number of electron 320.0000010 magnetization augmentation part 24.2900688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 1.2099 free energy = -0.499474588893E+03 energy without entropy= -0.499474588877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4174468E-05 (-0.1938176E-05) number of electron 320.0000010 magnetization augmentation part 24.2900688 magnetization free energy = -0.499474584719E+03 energy without entropy= -0.499474584703E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6327 2 -41.6327 3 -44.6060 4 -44.6060 5-100.0794 6 -96.0072 7-100.0794 8 -96.0072 9 -79.8506 10 -75.6681 11 -79.8506 12 -75.6681 13 -80.1773 14 -75.2755 15 -80.1773 16 -75.2755 17 -79.4113 18 -76.1539 19 -79.4113 20 -76.1539 21 -79.7581 22 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----------------------------------------------------------------------------------- total drift: 0.022491 0.077856 0.015664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7839016366 eV energy without entropy= -504.7839016209 energy(sigma->0) = -504.78390163 d Force = 0.2354591E-03[ 0.176E-03, 0.295E-03] d Energy = 0.2487390E-03-0.133E-04 d Force =-0.2572369E+01[-0.257E+01,-0.257E+01] d Ewald =-0.2572368E+01-0.760E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000249 1 .order -0.000235 -0.000295 -0.000176 (g-gl).g = 0.152E-02 g.g = 0.164E-02 gl.gl = 0.130E-02 g(Force) = 0.164E-02 g(Stress)= 0.000E+00 ortho =-0.129E-03 gamma = 1.16416 trial = 0.19757 opt step = 0.48948 (harmonic = 0.48948) maximal distance =0.00179820 next E = -504.784018 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3482065E-03 (-0.7708543E-02) number of electron 320.0000010 magnetization augmentation part 24.2905255 magnetization free energy = -0.499474240687E+03 energy without entropy= -0.499474240672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1423186E-03 (-0.1620798E-03) number of electron 320.0000010 magnetization augmentation part 24.2902804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 1.2380 free energy = -0.499474383006E+03 energy without entropy= -0.499474382991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9407708E-05 (-0.4412552E-05) number of electron 320.0000010 magnetization augmentation part 24.2902804 magnetization free energy = -0.499474373598E+03 energy without entropy= -0.499474373584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 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----------------------------------------------------------------------------------- -0.20491 -0.12290 15.12608 0.018939 -0.000355 -0.005653 3.40033 4.82739 15.12608 0.018939 -0.000355 -0.005653 6.93084 9.13753 21.22805 0.008897 -0.000912 0.014560 3.32560 4.18724 21.22805 0.008897 -0.000912 0.014560 3.23950 8.19053 19.01297 -0.034352 -0.045086 0.004041 3.83644 1.51620 12.62289 0.005781 -0.023635 -0.008274 6.84473 3.24023 19.01297 -0.034352 -0.045086 0.004041 0.23121 6.46650 12.62289 0.005781 -0.023635 -0.008274 0.87440 2.44399 18.79300 0.005241 0.016067 0.003590 6.34716 7.40885 12.30879 -0.006515 0.005692 0.003516 4.47963 7.39429 18.79300 0.005241 0.016067 0.003590 2.74192 2.45855 12.30879 -0.006515 0.005692 0.003516 3.32021 8.73923 20.48392 0.018931 0.009257 -0.006387 3.91631 0.36365 11.76037 0.002146 0.007841 0.014031 6.92545 3.78894 20.48392 0.018931 0.009257 -0.006387 0.31108 5.31395 11.76037 0.002146 0.007841 0.014031 3.11419 9.33493 18.14037 0.009538 0.024585 -0.008114 3.59249 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18.90248 0.006242 0.003396 -0.001114 -0.00624 -0.48883 23.86492 -0.021160 0.007831 -0.005919 0.47740 7.98222 18.91653 0.001867 0.004551 0.001455 3.59899 4.46146 23.86492 -0.021160 0.007831 -0.005919 4.08264 3.03193 18.91653 0.001867 0.004551 0.001455 ----------------------------------------------------------------------------------- total drift: 0.011553 0.093818 0.015280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7840285796 eV energy without entropy= -504.7840285656 energy(sigma->0) = -504.78402857 d Force = 0.1107336E-03[-0.385E-04, 0.260E-03] d Energy = 0.1269430E-03-0.162E-04 d Force =-0.3799468E+01[-0.380E+01,-0.380E+01] d Ewald =-0.3799468E+01-0.328E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5350119E-04 (-0.3620912E-02) number of electron 320.0000009 magnetization augmentation part 24.2911377 magnetization free energy = -0.499474329504E+03 energy without entropy= -0.499474329492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6839989E-04 (-0.7620159E-04) number of electron 320.0000009 magnetization augmentation part 24.2910214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 1.1104 free energy = -0.499474397904E+03 energy without entropy= -0.499474397892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4783753E-05 (-0.1477521E-05) number of electron 320.0000009 magnetization augmentation part 24.2910214 magnetization free energy = -0.499474393120E+03 energy without entropy= -0.499474393108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6354 2 -41.6354 3 -44.6056 4 -44.6056 5-100.0776 6 -96.0093 7-100.0776 8 -96.0093 9 -79.8516 10 -75.6745 11 -79.8516 12 -75.6745 13 -80.1780 14 -75.2767 15 -80.1780 16 -75.2767 17 -79.4079 18 -76.1549 19 -79.4079 20 -76.1549 21 -79.7554 22 -75.9165 23 -79.7554 24 -75.9165 25 -78.5459 26 -77.0810 27 -78.5459 28 -77.0810 29 -78.4299 30 -76.6221 31 -78.4299 32 -76.6221 33 -77.5450 34 -77.2823 35 -77.5450 36 -77.2823 37 -80.7429 38 -80.7490 39 -80.7429 40 -80.7490 41 -80.7209 42 -80.5420 43 -80.7209 44 -80.5420 45 -81.6570 46 -79.9008 47 -81.6570 48 -79.9008 49 -42.4848 50 -39.3760 51 -42.4848 52 -39.3760 53 -42.3178 54 -40.4895 55 -42.3178 56 -40.4895 57 -42.2941 58 -39.8356 59 -42.2941 60 -39.8356 61 -41.9075 62 -39.7345 63 -41.9075 64 -39.7345 65 -41.3634 66 -39.6737 67 -41.3634 68 -39.6737 69 -40.0192 70 -41.0013 71 -40.0192 72 -41.0013 73 -43.7369 74 -44.1947 75 -43.7369 76 -44.1947 77 -44.1121 78 -44.1358 79 -44.1121 80 -44.1358 81 -44.0411 82 -44.0747 83 -44.0411 84 -44.0747 85 -43.4682 86 -44.0174 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6265.40276 42.29735 -39.75991 -28.97954 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72386 -6.48086 -5.84961 0.07698 -0.10291 -0.01178 ------------------------------------------------------------------------------------- Total 3.04702 0.73715 -3.23297 0.55948 0.11950 -0.92438 in kB 2.63019 0.63631 -2.79071 0.48295 0.10315 -0.79793 external pressure = 0.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-.242E+01 -.161E-03 -.272E-03 -.106E-03 0.385E+02 0.114E+02 -.422E+01 -.451E+02 -.131E+02 0.194E+00 0.664E+01 0.167E+01 0.398E+01 0.354E-03 -.550E-04 0.228E-03 -.166E+02 0.528E+02 -.245E+03 0.182E+02 -.585E+02 0.251E+03 -.168E+01 0.573E+01 -.598E+01 0.238E-03 0.535E-04 -.272E-03 -.332E+02 0.222E+02 -.608E+01 0.395E+02 -.249E+02 0.221E+01 -.633E+01 0.271E+01 0.385E+01 0.192E-03 0.265E-04 0.505E-03 -.166E+02 0.528E+02 -.245E+03 0.182E+02 -.585E+02 0.251E+03 -.168E+01 0.573E+01 -.598E+01 0.238E-03 0.535E-04 -.272E-03 -.332E+02 0.222E+02 -.608E+01 0.395E+02 -.249E+02 0.221E+01 -.633E+01 0.271E+01 0.385E+01 0.192E-03 0.265E-04 0.505E-03 ----------------------------------------------------------------------------------------------- -.389E+01 0.453E+02 0.144E+03 0.618E-12 0.206E-12 -.156E-11 0.398E+01 -.451E+02 -.144E+03 -.756E-01 -.831E-01 -.777E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20465 -0.12319 15.12607 0.019056 0.001074 -0.004409 3.40058 4.82710 15.12607 0.019056 0.001074 -0.004409 6.93066 9.13745 21.22798 0.009369 -0.000397 0.014574 3.32543 4.18715 21.22798 0.009369 -0.000397 0.014574 3.23914 8.19028 19.01307 -0.023437 -0.007384 -0.010042 3.83651 1.51613 12.62283 0.017257 -0.008214 0.003243 6.84437 3.23999 19.01307 -0.023437 -0.007384 -0.010042 0.23128 6.46643 12.62283 0.017257 -0.008214 0.003243 0.87422 2.44446 18.79292 0.011679 0.009125 0.001609 6.34743 7.40902 12.30878 -0.005536 0.002748 0.002129 4.47945 7.39476 18.79292 0.011679 0.009125 0.001609 2.74219 2.45872 12.30878 -0.005536 0.002748 0.002129 3.32015 8.73917 20.48380 0.014808 0.007232 0.001434 3.91662 0.36373 11.76054 0.003112 0.000625 0.005761 6.92539 3.78887 20.48380 0.014808 0.007232 0.001434 0.31139 5.31403 11.76054 0.003112 0.000625 0.005761 3.11391 9.33532 18.14062 0.008041 0.009407 0.001243 3.59267 0.99092 14.09193 0.000101 0.005552 -0.005859 6.71914 4.38503 18.14062 0.008041 0.009407 0.001243 -0.01257 5.94122 14.09193 0.000101 0.005552 -0.005859 2.07172 7.27856 18.95820 -0.015105 -0.013378 0.002007 5.14032 2.28002 12.70175 0.010285 0.000771 0.000139 5.67696 2.32826 18.95820 -0.015105 -0.013378 0.002007 1.53508 7.23032 12.70175 0.010285 0.000771 0.000139 1.15622 0.61930 16.55081 -0.002779 -0.000961 -0.003953 5.43416 8.79286 14.21209 0.003422 -0.003403 0.012197 4.76146 5.56960 16.55081 -0.002779 -0.000961 -0.003953 1.82893 3.84256 14.21209 0.003422 -0.003403 0.012197 1.87054 5.16086 16.63538 -0.004639 -0.021305 0.000426 4.89141 4.62240 13.84540 -0.004167 -0.003509 0.002722 5.47577 0.21057 16.63538 -0.004639 -0.021305 0.000426 1.28618 9.57269 13.84540 -0.004167 -0.003509 0.002722 0.54108 7.72734 15.86491 -0.000640 0.000865 -0.001531 6.71322 1.90057 14.65059 -0.007693 -0.002025 -0.002251 4.14631 2.77704 15.86491 -0.000640 0.000865 -0.001531 3.10799 6.85086 14.65059 -0.007693 -0.002025 -0.002251 1.25876 0.58281 20.65775 -0.005410 -0.008359 -0.004051 1.23840 7.89169 22.00386 0.002167 0.001506 0.003960 4.86400 5.53311 20.65775 -0.005410 -0.008359 -0.004051 4.84363 2.94139 22.00386 0.002167 0.001506 0.003960 1.75244 5.50792 20.78432 -0.005422 -0.003594 -0.001784 1.83096 2.90924 21.98109 -0.003344 0.002833 -0.009369 5.35768 0.55763 20.78432 -0.005422 -0.003594 -0.001784 5.43620 7.85954 21.98109 -0.003344 0.002833 -0.009369 3.42859 5.11157 23.16148 0.000164 0.002266 -0.003081 3.29461 3.37659 19.40206 -0.010932 -0.004546 -0.014245 7.03383 0.16128 23.16148 0.000164 0.002266 -0.003081 6.89984 8.32688 19.40206 -0.010932 -0.004546 -0.014245 0.94445 1.33950 17.17081 0.002611 -0.000106 0.000526 5.76612 8.26077 13.37651 0.006743 -0.006071 -0.004998 4.54969 6.28979 17.17081 0.002611 -0.000106 0.000526 2.16088 3.31047 13.37651 0.006743 -0.006071 -0.004998 1.86560 0.09510 16.97093 -0.006282 0.009026 -0.000245 4.74963 9.44928 13.91700 -0.007696 0.005547 -0.003803 5.47084 5.04539 16.97093 -0.006282 0.009026 -0.000245 1.14439 4.49899 13.91700 -0.007696 0.005547 -0.003803 1.15809 4.58829 16.29239 0.006303 0.008316 0.006854 5.74895 5.13631 13.89311 0.003787 -0.002227 -0.000318 4.76332 9.53858 16.29239 0.006303 0.008316 0.006854 2.14371 0.18602 13.89311 0.003787 -0.002227 -0.000318 1.49147 6.06837 16.54650 -0.005103 -0.000575 0.001872 4.99710 3.84967 13.21604 0.005108 0.009441 0.007741 5.09670 1.11808 16.54650 -0.005103 -0.000575 0.001872 1.39186 8.79997 13.21604 0.005108 0.009441 0.007741 1.44294 7.87500 15.49372 0.000432 -0.004366 -0.002512 6.11409 2.00407 13.80288 0.002196 -0.003912 0.007864 5.04817 2.92471 15.49372 0.000432 -0.004366 -0.002512 2.50885 6.95437 13.80288 0.002196 -0.003912 0.007864 0.18501 7.03714 15.16900 0.004318 0.004200 -0.001370 0.33301 2.38624 14.44480 0.002778 -0.006137 0.002751 3.79024 2.08684 15.16900 0.004318 0.004200 -0.001370 3.93825 7.33653 14.44480 0.002778 -0.006137 0.002751 1.09976 1.17699 19.86024 0.001972 -0.003753 0.003050 1.20488 6.95198 21.67992 -0.003642 0.003413 -0.001594 4.70500 6.12728 19.86024 0.001972 -0.003753 0.003050 4.81011 2.00168 21.67992 -0.003642 0.003413 -0.001594 2.07977 0.05540 20.45709 -0.004085 -0.000958 0.000587 2.08144 8.20296 21.56860 -0.001914 -0.000226 0.000504 5.68501 5.00570 20.45709 -0.004085 -0.000958 0.000587 5.68668 3.25267 21.56860 -0.001914 -0.000226 0.000504 0.94442 4.96280 20.56050 -0.010007 -0.005696 -0.002557 0.98198 3.21030 21.56048 0.003745 -0.005367 0.007483 4.54965 0.01250 20.56050 -0.010007 -0.005696 -0.002557 4.58721 8.16060 21.56048 0.003745 -0.005367 0.007483 1.91954 6.10493 19.97273 0.003206 0.011041 -0.011153 1.83542 1.95987 21.69439 -0.003011 0.005160 0.008578 5.52478 1.15463 19.97273 0.003206 0.011041 -0.011153 5.44065 6.91016 21.69439 -0.003011 0.005160 0.008578 2.69116 5.67007 23.46097 0.005541 0.001639 0.000217 2.47217 3.15992 18.90241 0.003639 0.001735 -0.004564 6.29640 0.71977 23.46097 0.005541 0.001639 0.000217 6.07741 8.11022 18.90241 0.003639 0.001735 -0.004564 -0.00785 -0.48925 23.86492 -0.020458 0.007992 -0.006843 0.47731 7.98233 18.91631 -0.000537 0.004957 0.001063 3.59739 4.46104 23.86492 -0.020458 0.007992 -0.006843 4.08255 3.03203 18.91631 -0.000537 0.004957 0.001063 ----------------------------------------------------------------------------------- total drift: 0.012339 0.077284 0.019937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7842429128 eV energy without entropy= -504.7842429007 energy(sigma->0) = -504.78424291 d Force = 0.2077158E-03[ 0.150E-03, 0.265E-03] d Energy = 0.2143332E-03-0.662E-05 d Force =-0.3102953E+01[-0.310E+01,-0.310E+01] d Ewald =-0.3102953E+01 0.546E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000214 1 .order -0.000208 -0.000265 -0.000150 (g-gl).g = 0.118E-02 g.g = 0.113E-02 gl.gl = 0.164E-02 g(Force) = 0.113E-02 g(Stress)= 0.000E+00 ortho =-0.132E-03 gamma = 0.71803 trial = 0.25595 opt step = 0.59017 (harmonic = 0.59017) maximal distance =0.00175587 next E = -504.784334 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2931922E-03 (-0.6149800E-02) number of electron 320.0000008 magnetization augmentation part 24.2918608 magnetization free energy = -0.499474104712E+03 energy without entropy= -0.499474104701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1152265E-03 (-0.1299083E-03) number of electron 320.0000008 magnetization augmentation part 24.2917509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 1.1259 free energy = -0.499474219939E+03 energy without entropy= -0.499474219927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8962412E-05 (-0.2624686E-05) number of electron 320.0000008 magnetization augmentation part 24.2917509 magnetization free energy = -0.499474210976E+03 energy without entropy= -0.499474210965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6361 2 -41.6361 3 -44.6059 4 -44.6059 5-100.0766 6 -96.0097 7-100.0766 8 -96.0097 9 -79.8513 10 -75.6753 11 -79.8513 12 -75.6753 13 -80.1770 14 -75.2801 15 -80.1770 16 -75.2801 17 -79.4011 18 -76.1544 19 -79.4011 20 -76.1544 21 -79.7607 22 -75.9140 23 -79.7607 24 -75.9140 25 -78.5447 26 -77.0834 27 -78.5447 28 -77.0834 29 -78.4301 30 -76.6225 31 -78.4301 32 -76.6225 33 -77.5449 34 -77.2820 35 -77.5449 36 -77.2820 37 -80.7431 38 -80.7490 39 -80.7431 40 -80.7490 41 -80.7214 42 -80.5430 43 -80.7214 44 -80.5430 45 -81.6567 46 -79.9020 47 -81.6567 48 -79.9020 49 -42.4849 50 -39.3821 51 -42.4849 52 -39.3821 53 -42.3147 54 -40.4959 55 -42.3147 56 -40.4959 57 -42.2969 58 -39.8412 59 -42.2969 60 -39.8412 61 -41.9094 62 -39.7321 63 -41.9094 64 -39.7321 65 -41.3648 66 -39.6711 67 -41.3648 68 -39.6711 69 -40.0193 70 -41.0016 71 -40.0193 72 -41.0016 73 -43.7362 74 -44.1964 75 -43.7362 76 -44.1964 77 -44.1114 78 -44.1330 79 -44.1114 80 -44.1330 81 -44.0420 82 -44.0763 83 -44.0420 84 -44.0763 85 -43.4694 86 -44.0203 87 -43.4694 88 -44.0203 89 -45.5213 90 -43.2916 91 -45.5213 92 -43.2916 93 -45.4725 94 -43.2443 95 -45.4725 96 -43.2443 E-fermi : -1.7096 XC(G=0): -4.2317 alpha+bet : -3.1374 Fermi energy: -1.7095503076 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5282 2.00000 2 -28.5103 2.00000 3 -26.3577 2.00000 4 -26.3485 2.00000 5 -25.7242 2.00000 6 -25.6322 2.00000 7 -25.5189 2.00000 8 -25.4392 2.00000 9 -25.4157 2.00000 10 -25.1915 2.00000 11 -25.0579 2.00000 12 -25.0142 2.00000 13 -24.6210 2.00000 14 -24.6128 2.00000 15 -24.4185 2.00000 16 -24.3964 2.00000 17 -24.3900 2.00000 18 -24.3671 2.00000 19 -24.3231 2.00000 20 -24.3125 2.00000 21 -24.1445 2.00000 22 -24.0428 2.00000 23 -23.3098 2.00000 24 -23.2853 2.00000 25 -23.1567 2.00000 26 -23.1538 2.00000 27 -22.1671 2.00000 28 -22.1667 2.00000 29 -21.8121 2.00000 30 -21.8052 2.00000 31 -21.6170 2.00000 32 -21.5348 2.00000 33 -21.2832 2.00000 34 -21.1755 2.00000 35 -20.3596 2.00000 36 -20.3006 2.00000 37 -20.2622 2.00000 38 -20.2329 2.00000 39 -20.0855 2.00000 40 -20.0086 2.00000 41 -14.8389 2.00000 42 -14.4424 2.00000 43 -14.2260 2.00000 44 -14.2030 2.00000 45 -13.8613 2.00000 46 -13.7319 2.00000 47 -13.4655 2.00000 48 -13.1326 2.00000 49 -12.9613 2.00000 50 -12.8510 2.00000 51 -12.8346 2.00000 52 -12.8018 2.00000 53 -12.5962 2.00000 54 -12.5647 2.00000 55 -12.0697 2.00000 56 -11.8539 2.00000 57 -11.7683 2.00000 58 -11.6235 2.00000 59 -11.5715 2.00000 60 -11.3327 2.00000 61 -11.3009 2.00000 62 -11.2172 2.00000 63 -11.0288 2.00000 64 -10.8680 2.00000 65 -10.8072 2.00000 66 -10.7296 2.00000 67 -10.7081 2.00000 68 -10.6755 2.00000 69 -10.5864 2.00000 70 -10.4604 2.00000 71 -10.4113 2.00000 72 -10.2234 2.00000 73 -10.1604 2.00000 74 -10.0440 2.00000 75 -10.0278 2.00000 76 -10.0206 2.00000 77 -9.9657 2.00000 78 -9.7637 2.00000 79 -9.7547 2.00000 80 -9.7516 2.00000 81 -9.7202 2.00000 82 -9.6035 2.00000 83 -9.5903 2.00000 84 -9.4623 2.00000 85 -9.1633 2.00000 86 -8.8684 2.00000 87 -8.7132 2.00000 88 -8.6825 2.00000 89 -8.5036 2.00000 90 -8.4917 2.00000 91 -8.4676 2.00000 92 -8.3508 2.00000 93 -8.3465 2.00000 94 -8.3239 2.00000 95 -8.2067 2.00000 96 -8.1508 2.00000 97 -8.0890 2.00000 98 -8.0707 2.00000 99 -7.9742 2.00000 100 -7.9653 2.00000 101 -7.9061 2.00000 102 -7.9048 2.00000 103 -7.8873 2.00000 104 -7.8294 2.00000 105 -7.8188 2.00000 106 -7.8001 2.00000 107 -7.7456 2.00000 108 -7.7421 2.00000 109 -7.7213 2.00000 110 -7.5154 2.00000 111 -7.5071 2.00000 112 -7.4669 2.00000 113 -7.4406 2.00000 114 -7.3118 2.00000 115 -7.1245 2.00000 116 -6.9300 2.00000 117 -6.7831 2.00000 118 -6.7616 2.00000 119 -6.7478 2.00000 120 -6.7043 2.00000 121 -6.7013 2.00000 122 -6.6802 2.00000 123 -6.4765 2.00000 124 -6.4737 2.00000 125 -6.3300 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----------------------------------------------------------------------------------------------- -.378E+01 0.451E+02 0.144E+03 0.109E-11 -.139E-12 0.103E-10 0.388E+01 -.449E+02 -.144E+03 -.897E-01 -.107E+00 -.465E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20432 -0.12358 15.12605 0.020578 0.003614 -0.002402 3.40091 4.82672 15.12605 0.020578 0.003614 -0.002402 6.93044 9.13733 21.22787 0.010286 0.000947 0.014591 3.32520 4.18704 21.22787 0.010286 0.000947 0.014591 3.23867 8.18997 19.01321 -0.005836 0.044954 -0.029774 3.83660 1.51604 12.62276 0.031932 0.014475 0.018637 6.84391 3.23967 19.01321 -0.005836 0.044954 -0.029774 0.23136 6.46634 12.62276 0.031932 0.014475 0.018637 0.87398 2.44508 18.79282 0.019723 -0.001436 0.001433 6.34778 7.40925 12.30878 -0.003557 -0.000810 -0.000092 4.47921 7.39537 18.79282 0.019723 -0.001436 0.001433 2.74255 2.45895 12.30878 -0.003557 -0.000810 -0.000092 3.32008 8.73908 20.48363 0.009556 0.006348 0.011573 3.91702 0.36383 11.76078 0.001176 -0.010040 -0.004582 6.92531 3.78878 20.48363 0.009556 0.006348 0.011573 0.31178 5.31413 11.76078 0.001176 -0.010040 -0.004582 3.11353 9.33583 18.14094 0.007624 -0.012366 0.013759 3.59290 0.99095 14.09192 -0.001244 0.004293 -0.007640 6.71877 4.38553 18.14094 0.007624 -0.012366 0.013759 -0.01233 5.94124 14.09192 -0.001244 0.004293 -0.007640 2.07178 7.27874 18.95815 -0.036272 -0.032379 0.000893 5.14077 2.28023 12.70198 -0.000045 -0.006980 -0.001578 5.67701 2.32844 18.95815 -0.036272 -0.032379 0.000893 1.53554 7.23053 12.70198 -0.000045 -0.006980 -0.001578 1.15635 0.61993 16.55075 0.001841 -0.007713 -0.003009 5.43441 8.79275 14.21181 0.012307 -0.007517 0.031439 4.76159 5.57023 16.55075 0.001841 -0.007713 -0.003009 1.82917 3.84245 14.21181 0.012307 -0.007517 0.031439 1.87044 5.16033 16.63561 0.006850 -0.021632 0.004253 4.89199 4.62273 13.84564 -0.017771 -0.017213 -0.003339 5.47568 0.21004 16.63561 0.006850 -0.021632 0.004253 1.28676 9.57303 13.84564 -0.017771 -0.017213 -0.003339 0.54156 7.72715 15.86478 -0.005835 0.002110 0.003163 6.71310 1.90021 14.65113 -0.007633 -0.000255 -0.007655 4.14680 2.77686 15.86478 -0.005835 0.002110 0.003163 3.10786 6.85050 14.65113 -0.007633 -0.000255 -0.007655 1.25858 0.58320 20.65803 -0.004211 -0.010781 -0.008878 1.23800 7.89140 22.00376 0.009061 0.007323 -0.000874 4.86382 5.53349 20.65803 -0.004211 -0.010781 -0.008878 4.84323 2.94111 22.00376 0.009061 0.007323 -0.000874 1.75203 5.50782 20.78419 -0.000434 0.001562 -0.005246 1.83095 2.90932 21.98091 -0.000881 0.010407 -0.004809 5.35726 0.55753 20.78419 -0.000434 0.001562 -0.005246 5.43618 7.85961 21.98091 -0.000881 0.010407 -0.004809 3.42870 5.11140 23.16127 -0.012963 0.008161 0.007902 3.29448 3.37665 19.40185 -0.004626 -0.002730 -0.008850 7.03393 0.16111 23.16127 -0.012963 0.008161 0.007902 6.89972 8.32695 19.40185 -0.004626 -0.002730 -0.008850 0.94445 1.33972 17.17105 0.000961 0.003226 0.001860 5.76653 8.26060 13.37696 0.006822 -0.008951 -0.016325 4.54969 6.29002 17.17105 0.000961 0.003226 0.001860 2.16130 3.31031 13.37696 0.006822 -0.008951 -0.016325 1.86590 0.09578 16.97085 -0.007958 0.009791 -0.001539 4.75017 9.44913 13.91728 -0.018458 0.014558 -0.011721 5.47113 5.04608 16.97085 -0.007958 0.009791 -0.001539 1.14494 4.49883 13.91728 -0.018458 0.014558 -0.011721 1.15862 4.58771 16.29200 -0.002473 0.003678 0.004246 5.74907 5.13647 13.89319 0.017960 0.006558 0.001034 4.76386 9.53801 16.29200 -0.002473 0.003678 0.004246 2.14384 0.18618 13.89319 0.017960 0.006558 0.001034 1.49154 6.06777 16.54670 -0.007815 0.003040 0.000827 4.99766 3.84989 13.21612 0.004152 0.012491 0.011303 5.09678 1.11748 16.54670 -0.007815 0.003040 0.000827 1.39242 8.80019 13.21612 0.004152 0.012491 0.011303 1.44352 7.87449 15.49406 0.005878 -0.003372 -0.005284 6.11394 2.00384 13.80323 0.001919 -0.003750 0.008256 5.04875 2.92420 15.49406 0.005878 -0.003372 -0.005284 2.50871 6.95413 13.80323 0.001919 -0.003750 0.008256 0.18545 7.03698 15.16892 0.004227 0.003406 -0.002919 0.33295 2.38568 14.44513 0.001951 -0.006531 0.003208 3.79069 2.08669 15.16892 0.004227 0.003406 -0.002919 3.93819 7.33597 14.44513 0.001951 -0.006531 0.003208 1.09962 1.17721 19.86026 0.002913 -0.005602 0.006446 1.20432 6.95190 21.67966 -0.004938 -0.002034 -0.002369 4.70485 6.12750 19.86026 0.002913 -0.005602 0.006446 4.80956 2.00160 21.67966 -0.004938 -0.002034 -0.002369 2.07939 0.05546 20.45711 -0.005306 0.000822 0.001089 2.08110 8.20250 21.56793 -0.007698 -0.000450 0.005201 5.68463 5.00575 20.45711 -0.005306 0.000822 0.001089 5.68634 3.25221 21.56793 -0.007698 -0.000450 0.005201 0.94411 4.96271 20.56033 -0.013073 -0.007573 -0.003962 0.98191 3.21030 21.56056 0.000823 -0.004750 0.005505 4.54935 0.01242 20.56033 -0.013073 -0.007573 -0.003962 4.58714 8.16059 21.56056 0.000823 -0.004750 0.005505 1.91929 6.10476 19.97250 0.001526 0.007711 -0.007164 1.83549 1.96003 21.69462 -0.003628 -0.002294 0.005591 5.52452 1.15446 19.97250 0.001526 0.007711 -0.007164 5.44072 6.91032 21.69462 -0.003628 -0.002294 0.005591 2.69149 5.67106 23.46016 0.016392 -0.005667 -0.005414 2.47196 3.16074 18.90232 -0.000167 -0.000624 -0.009245 6.29673 0.72076 23.46016 0.016392 -0.005667 -0.005414 6.07719 8.11103 18.90232 -0.000167 -0.000624 -0.009245 -0.00994 -0.48981 23.86493 -0.019431 0.008442 -0.008168 0.47719 7.98247 18.91603 -0.004205 0.005532 0.000630 3.59530 4.46049 23.86493 -0.019431 0.008442 -0.008168 4.08243 3.03217 18.91603 -0.004205 0.005532 0.000630 ----------------------------------------------------------------------------------- total drift: 0.015360 0.060336 0.030709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7843148417 eV energy without entropy= -504.7843148307 energy(sigma->0) = -504.78431484 d Force = 0.7862824E-04[-0.389E-04, 0.196E-03] d Energy = 0.7192892E-04 0.670E-05 d Force =-0.4050653E+01[-0.405E+01,-0.405E+01] d Ewald =-0.4050653E+01-0.231E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4161015E-05 (-0.2155261E-02) number of electron 320.0000008 magnetization augmentation part 24.2919703 magnetization free energy = -0.499474224100E+03 energy without entropy= -0.499474224089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3729350E-04 (-0.4174616E-04) number of electron 320.0000008 magnetization augmentation part 24.2919960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 1.0654 free energy = -0.499474261393E+03 energy without entropy= -0.499474261382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5154507E-06 (-0.9694529E-06) number of electron 320.0000008 magnetization augmentation part 24.2919960 magnetization free energy = -0.499474260878E+03 energy without entropy= -0.499474260867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6363 2 -41.6363 3 -44.6062 4 -44.6062 5-100.0762 6 -96.0102 7-100.0762 8 -96.0102 9 -79.8495 10 -75.6749 11 -79.8495 12 -75.6749 13 -80.1757 14 -75.2804 15 -80.1757 16 -75.2804 17 -79.4022 18 -76.1556 19 -79.4022 20 -76.1556 21 -79.7619 22 -75.9145 23 -79.7619 24 -75.9145 25 -78.5443 26 -77.0838 27 -78.5443 28 -77.0838 29 -78.4301 30 -76.6234 31 -78.4301 32 -76.6234 33 -77.5451 34 -77.2824 35 -77.5451 36 -77.2824 37 -80.7432 38 -80.7489 39 -80.7432 40 -80.7489 41 -80.7202 42 -80.5438 43 -80.7202 44 -80.5438 45 -81.6567 46 -79.9018 47 -81.6567 48 -79.9018 49 -42.4835 50 -39.3827 51 -42.4835 52 -39.3827 53 -42.3149 54 -40.4953 55 -42.3149 56 -40.4953 57 -42.2990 58 -39.8411 59 -42.2990 60 -39.8411 61 -41.9081 62 -39.7338 63 -41.9081 64 -39.7338 65 -41.3645 66 -39.6714 67 -41.3645 68 -39.6714 69 -40.0197 70 -41.0020 71 -40.0197 72 -41.0020 73 -43.7364 74 -44.1963 75 -43.7364 76 -44.1963 77 -44.1119 78 -44.1328 79 -44.1119 80 -44.1328 81 -44.0403 82 -44.0780 83 -44.0403 84 -44.0780 85 -43.4687 86 -44.0213 87 -43.4687 88 -44.0213 89 -45.5222 90 -43.2929 91 -45.5222 92 -43.2929 93 -45.4735 94 -43.2454 95 -45.4735 96 -43.2454 E-fermi : -1.7098 XC(G=0): -4.2318 alpha+bet : -3.1374 Fermi energy: -1.7097635495 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5278 2.00000 2 -28.5099 2.00000 3 -26.3586 2.00000 4 -26.3494 2.00000 5 -25.7242 2.00000 6 -25.6319 2.00000 7 -25.5190 2.00000 8 -25.4395 2.00000 9 -25.4159 2.00000 10 -25.1912 2.00000 11 -25.0584 2.00000 12 -25.0145 2.00000 13 -24.6213 2.00000 14 -24.6134 2.00000 15 -24.4186 2.00000 16 -24.3965 2.00000 17 -24.3889 2.00000 18 -24.3662 2.00000 19 -24.3243 2.00000 20 -24.3136 2.00000 21 -24.1434 2.00000 22 -24.0415 2.00000 23 -23.3097 2.00000 24 -23.2852 2.00000 25 -23.1569 2.00000 26 -23.1540 2.00000 27 -22.1674 2.00000 28 -22.1670 2.00000 29 -21.8125 2.00000 30 -21.8056 2.00000 31 -21.6172 2.00000 32 -21.5350 2.00000 33 -21.2843 2.00000 34 -21.1766 2.00000 35 -20.3594 2.00000 36 -20.3004 2.00000 37 -20.2621 2.00000 38 -20.2326 2.00000 39 -20.0867 2.00000 40 -20.0099 2.00000 41 -14.8384 2.00000 42 -14.4420 2.00000 43 -14.2259 2.00000 44 -14.2028 2.00000 45 -13.8608 2.00000 46 -13.7314 2.00000 47 -13.4652 2.00000 48 -13.1325 2.00000 49 -12.9612 2.00000 50 -12.8523 2.00000 51 -12.8358 2.00000 52 -12.8015 2.00000 53 -12.5971 2.00000 54 -12.5652 2.00000 55 -12.0694 2.00000 56 -11.8536 2.00000 57 -11.7682 2.00000 58 -11.6227 2.00000 59 -11.5707 2.00000 60 -11.3329 2.00000 61 -11.3010 2.00000 62 -11.2169 2.00000 63 -11.0290 2.00000 64 -10.8683 2.00000 65 -10.8073 2.00000 66 -10.7294 2.00000 67 -10.7080 2.00000 68 -10.6760 2.00000 69 -10.5860 2.00000 70 -10.4607 2.00000 71 -10.4111 2.00000 72 -10.2237 2.00000 73 -10.1601 2.00000 74 -10.0440 2.00000 75 -10.0281 2.00000 76 -10.0207 2.00000 77 -9.9662 2.00000 78 -9.7644 2.00000 79 -9.7542 2.00000 80 -9.7511 2.00000 81 -9.7209 2.00000 82 -9.6030 2.00000 83 -9.5907 2.00000 84 -9.4629 2.00000 85 -9.1635 2.00000 86 -8.8683 2.00000 87 -8.7136 2.00000 88 -8.6821 2.00000 89 -8.5033 2.00000 90 -8.4914 2.00000 91 -8.4674 2.00000 92 -8.3509 2.00000 93 -8.3466 2.00000 94 -8.3237 2.00000 95 -8.2066 2.00000 96 -8.1511 2.00000 97 -8.0890 2.00000 98 -8.0711 2.00000 99 -7.9740 2.00000 100 -7.9649 2.00000 101 -7.9061 2.00000 102 -7.9046 2.00000 103 -7.8875 2.00000 104 -7.8291 2.00000 105 -7.8186 2.00000 106 -7.8005 2.00000 107 -7.7456 2.00000 108 -7.7417 2.00000 109 -7.7210 2.00000 110 -7.5155 2.00000 111 -7.5071 2.00000 112 -7.4671 2.00000 113 -7.4408 2.00000 114 -7.3120 2.00000 115 -7.1249 2.00000 116 -6.9304 2.00000 117 -6.7834 2.00000 118 -6.7619 2.00000 119 -6.7481 2.00000 120 -6.7044 2.00000 121 -6.7022 2.00000 122 -6.6802 2.00000 123 -6.4776 2.00000 124 -6.4739 2.00000 125 -6.3298 2.00000 126 -6.3081 2.00000 127 -6.2270 2.00000 128 -6.2235 2.00000 129 -6.1745 2.00000 130 -6.0327 2.00000 131 -6.0316 2.00000 132 -5.9738 2.00000 133 -5.3783 2.00000 134 -5.3204 2.00000 135 -5.3204 2.00000 136 -5.2006 2.00000 137 -5.0375 2.00000 138 -4.9757 2.00000 139 -4.8417 2.00000 140 -4.7436 2.00000 141 -4.5044 2.00000 142 -4.4754 2.00000 143 -4.4114 2.00000 144 -4.2723 2.00000 145 -4.2516 2.00000 146 -4.1457 2.00000 147 -3.9145 2.00000 148 -3.8889 2.00000 149 -3.7817 2.00000 150 -3.7814 2.00000 151 -3.6773 2.00000 152 -3.6610 2.00000 153 -3.5343 2.00000 154 -3.4118 2.00000 155 -2.4457 2.00000 156 -2.3860 2.00000 157 -2.2332 2.00000 158 -2.1305 2.00000 159 -1.9254 2.00000 160 -1.8984 2.00000 161 -1.5246 0.00000 162 -0.3287 0.00000 163 -0.0121 0.00000 164 0.3541 0.00000 165 1.0510 0.00000 166 1.2523 0.00000 167 1.4771 0.00000 168 1.8569 0.00000 169 1.9498 0.00000 170 1.9752 0.00000 171 1.9952 0.00000 172 2.2194 0.00000 173 2.4544 0.00000 174 2.5256 0.00000 175 2.6859 0.00000 176 2.7667 0.00000 177 2.8564 0.00000 178 2.9633 0.00000 179 3.0045 0.00000 180 3.0091 0.00000 181 3.0183 0.00000 182 3.1725 0.00000 183 3.1737 0.00000 184 3.2768 0.00000 185 3.3397 0.00000 186 3.4788 0.00000 187 3.5768 0.00000 188 3.7468 0.00000 189 3.7655 0.00000 190 3.7990 0.00000 191 3.8123 0.00000 192 3.9399 0.00000 193 4.1148 0.00000 194 4.1203 0.00000 195 4.1663 0.00000 196 4.2067 0.00000 197 4.2968 0.00000 198 4.4700 0.00000 199 4.5426 0.00000 200 4.6434 0.00000 201 4.7093 0.00000 202 4.9539 0.00000 203 4.9746 0.00000 204 5.0424 0.00000 205 5.1703 0.00000 206 5.2256 0.00000 207 5.2808 0.00000 208 5.3100 0.00000 209 5.3449 0.00000 210 5.3467 0.00000 211 5.4826 0.00000 212 5.4930 0.00000 213 5.5740 0.00000 214 5.6088 0.00000 215 5.6536 0.00000 216 5.6883 0.00000 217 5.7051 0.00000 218 5.7876 0.00000 219 5.8266 0.00000 220 5.8667 0.00000 221 5.9007 0.00000 222 5.9677 0.00000 223 5.9711 0.00000 224 6.0510 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5211 2.00000 2 -28.5122 2.00000 3 -26.3559 2.00000 4 -26.3513 2.00000 5 -25.7061 2.00000 6 -25.6618 2.00000 7 -25.4960 2.00000 8 -25.4580 2.00000 9 -25.3706 2.00000 10 -25.2583 2.00000 11 -25.0528 2.00000 12 -25.0315 2.00000 13 -24.6790 2.00000 14 -24.6660 2.00000 15 -24.4287 2.00000 16 -24.4146 2.00000 17 -24.4121 2.00000 18 -24.4011 2.00000 19 -24.2149 2.00000 20 -24.1846 2.00000 21 -24.1213 2.00000 22 -24.0457 2.00000 23 -23.3046 2.00000 24 -23.2922 2.00000 25 -23.1563 2.00000 26 -23.1549 2.00000 27 -22.1640 2.00000 28 -22.1639 2.00000 29 -21.8424 2.00000 30 -21.8421 2.00000 31 -21.5709 2.00000 32 -21.5296 2.00000 33 -21.2493 2.00000 34 -21.1985 2.00000 35 -20.3399 2.00000 36 -20.3061 2.00000 37 -20.2688 2.00000 38 -20.2581 2.00000 39 -20.0611 2.00000 40 -20.0230 2.00000 41 -14.8129 2.00000 42 -14.6368 2.00000 43 -14.2205 2.00000 44 -14.2086 2.00000 45 -13.8651 2.00000 46 -13.7846 2.00000 47 -13.3221 2.00000 48 -13.2696 2.00000 49 -13.0864 2.00000 50 -13.0203 2.00000 51 -12.7772 2.00000 52 -12.7499 2.00000 53 -12.5697 2.00000 54 -12.5026 2.00000 55 -11.9797 2.00000 56 -11.9226 2.00000 57 -11.5948 2.00000 58 -11.5152 2.00000 59 -11.4825 2.00000 60 -11.2819 2.00000 61 -11.2504 2.00000 62 -11.2287 2.00000 63 -10.9769 2.00000 64 -10.8788 2.00000 65 -10.8064 2.00000 66 -10.7574 2.00000 67 -10.7400 2.00000 68 -10.6393 2.00000 69 -10.5849 2.00000 70 -10.4890 2.00000 71 -10.2860 2.00000 72 -10.2119 2.00000 73 -10.1083 2.00000 74 -10.0686 2.00000 75 -10.0322 2.00000 76 -9.9863 2.00000 77 -9.9672 2.00000 78 -9.9571 2.00000 79 -9.7579 2.00000 80 -9.7410 2.00000 81 -9.6879 2.00000 82 -9.5822 2.00000 83 -9.5353 2.00000 84 -9.4344 2.00000 85 -9.1142 2.00000 86 -8.8716 2.00000 87 -8.8033 2.00000 88 -8.7070 2.00000 89 -8.5626 2.00000 90 -8.5273 2.00000 91 -8.3950 2.00000 92 -8.3647 2.00000 93 -8.3158 2.00000 94 -8.2809 2.00000 95 -8.2055 2.00000 96 -8.1209 2.00000 97 -8.0964 2.00000 98 -8.0794 2.00000 99 -8.0498 2.00000 100 -8.0349 2.00000 101 -8.0069 2.00000 102 -7.9714 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0.003638 0.003044 -0.003006 0.33293 2.38529 14.44536 0.000773 -0.006937 0.003476 3.79099 2.08662 15.16885 0.003638 0.003044 -0.003006 3.93816 7.33559 14.44536 0.000773 -0.006937 0.003476 1.09954 1.17731 19.86032 0.002547 -0.004996 0.006484 1.20394 6.95183 21.67949 -0.005263 -0.003573 -0.002232 4.70478 6.12760 19.86032 0.002547 -0.004996 0.006484 4.80918 2.00154 21.67949 -0.005263 -0.003573 -0.002232 2.07912 0.05550 20.45713 -0.004061 0.000434 0.001422 2.08084 8.20222 21.56756 -0.007315 0.000453 0.006061 5.68435 5.00580 20.45713 -0.004061 0.000434 0.001422 5.68607 3.25192 21.56756 -0.007315 0.000453 0.006061 0.94383 4.96261 20.56020 -0.012207 -0.007278 -0.003886 0.98187 3.21026 21.56065 -0.003321 -0.003270 0.002884 4.54906 0.01231 20.56020 -0.012207 -0.007278 -0.003886 4.58711 8.16056 21.56065 -0.003321 -0.003270 0.002884 1.91915 6.10471 19.97231 0.000501 0.005639 -0.004581 1.83551 1.96011 21.69480 -0.003796 -0.004515 0.004511 5.52438 1.15442 19.97231 0.000501 0.005639 -0.004581 5.44074 6.91041 21.69480 -0.003796 -0.004515 0.004511 2.69181 5.67163 23.45962 0.014491 -0.003758 -0.005516 2.47182 3.16124 18.90220 -0.003969 -0.002473 -0.012570 6.29705 0.72134 23.45962 0.014491 -0.003758 -0.005516 6.07706 8.11154 18.90220 -0.003969 -0.002473 -0.012570 -0.01136 -0.49009 23.86487 -0.018170 0.005617 -0.005936 0.47709 7.98259 18.91586 -0.004603 0.004531 -0.000629 3.59387 4.46021 23.86487 -0.018170 0.005617 -0.005936 4.08233 3.03229 18.91586 -0.004603 0.004531 -0.000629 ----------------------------------------------------------------------------------- total drift: 0.023498 0.071079 0.026091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7845048175 eV energy without entropy= -504.7845048068 energy(sigma->0) = -504.78450481 d Force = 0.1863428E-03[ 0.170E-03, 0.203E-03] d Energy = 0.1899758E-03-0.363E-05 d Force =-0.2616444E+01[-0.262E+01,-0.262E+01] d Ewald =-0.2616443E+01-0.639E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000190 1 .order -0.000186 -0.000203 -0.000170 (g-gl).g = 0.163E-02 g.g = 0.159E-02 gl.gl = 0.113E-02 g(Force) = 0.159E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03 gamma = 1.44179 trial = 0.14317 opt step = 0.57268 (harmonic = 0.86889) maximal distance =0.00230004 next E = -504.784931 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4205778E-03 (-0.1971577E-01) number of electron 320.0000007 magnetization augmentation part 24.2922398 magnetization free energy = -0.499473840815E+03 energy without entropy= -0.499473840805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3570399E-03 (-0.4000818E-03) number of electron 320.0000007 magnetization augmentation part 24.2924245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 1.0456 free energy = -0.499474197855E+03 energy without entropy= -0.499474197846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1809986E-04 (-0.9339688E-05) number of electron 320.0000007 magnetization augmentation part 24.2921956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 1.0385 1.7210 free energy = -0.499474179755E+03 energy without entropy= -0.499474179746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.8874813E-06 (-0.5812134E-05) number of electron 320.0000007 magnetization augmentation part 24.2921956 magnetization free energy = -0.499474180643E+03 energy without entropy= -0.499474180634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6375 2 -41.6375 3 -44.6056 4 -44.6056 5-100.0757 6 -96.0123 7-100.0757 8 -96.0123 9 -79.8454 10 -75.6756 11 -79.8454 12 -75.6756 13 -80.1719 14 -75.2825 15 -80.1719 16 -75.2825 17 -79.4061 18 -76.1602 19 -79.4061 20 -76.1602 21 -79.7639 22 -75.9145 23 -79.7639 24 -75.9145 25 -78.5457 26 -77.0842 27 -78.5457 28 -77.0842 29 -78.4298 30 -76.6272 31 -78.4298 32 -76.6272 33 -77.5477 34 -77.2841 35 -77.5477 36 -77.2841 37 -80.7429 38 -80.7482 39 -80.7429 40 -80.7482 41 -80.7163 42 -80.5446 43 -80.7163 44 -80.5446 45 -81.6567 46 -79.9007 47 -81.6567 48 -79.9007 49 -42.4823 50 -39.3838 51 -42.4823 52 -39.3838 53 -42.3184 54 -40.4944 55 -42.3184 56 -40.4944 57 -42.3056 58 -39.8442 59 -42.3056 60 -39.8442 61 -41.9058 62 -39.7400 63 -41.9058 64 -39.7400 65 -41.3656 66 -39.6742 67 -41.3656 68 -39.6742 69 -40.0226 70 -41.0048 71 -40.0226 72 -41.0048 73 -43.7360 74 -44.1954 75 -43.7360 76 -44.1954 77 -44.1127 78 -44.1310 79 -44.1127 80 -44.1310 81 -44.0337 82 -44.0816 83 -44.0337 84 -44.0816 85 -43.4640 86 -44.0242 87 -43.4640 88 -44.0242 89 -45.5232 90 -43.2946 91 -45.5232 92 -43.2946 93 -45.4756 94 -43.2464 95 -45.4756 96 -43.2464 E-fermi : -1.7096 XC(G=0): -4.2328 alpha+bet : -3.1374 Fermi energy: -1.7096475436 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5270 2.00000 2 -28.5091 2.00000 3 -26.3606 2.00000 4 -26.3514 2.00000 5 -25.7234 2.00000 6 -25.6304 2.00000 7 -25.5186 2.00000 8 -25.4396 2.00000 9 -25.4154 2.00000 10 -25.1894 2.00000 11 -25.0587 2.00000 12 -25.0142 2.00000 13 -24.6219 2.00000 14 -24.6146 2.00000 15 -24.4195 2.00000 16 -24.3973 2.00000 17 -24.3858 2.00000 18 -24.3639 2.00000 19 -24.3277 2.00000 20 -24.3167 2.00000 21 -24.1402 2.00000 22 -24.0375 2.00000 23 -23.3115 2.00000 24 -23.2870 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2.00000 103 -7.9295 2.00000 104 -7.8218 2.00000 105 -7.8070 2.00000 106 -7.7563 2.00000 107 -7.7292 2.00000 108 -7.7061 2.00000 109 -7.6567 2.00000 110 -7.5268 2.00000 111 -7.4884 2.00000 112 -7.4833 2.00000 113 -7.4437 2.00000 114 -7.4347 2.00000 115 -7.0636 2.00000 116 -7.0184 2.00000 117 -6.8131 2.00000 118 -6.8051 2.00000 119 -6.7273 2.00000 120 -6.7127 2.00000 121 -6.6782 2.00000 122 -6.6297 2.00000 123 -6.4100 2.00000 124 -6.3925 2.00000 125 -6.3348 2.00000 126 -6.3284 2.00000 127 -6.2683 2.00000 128 -6.1987 2.00000 129 -6.1741 2.00000 130 -6.1451 2.00000 131 -6.0862 2.00000 132 -6.0605 2.00000 133 -5.3922 2.00000 134 -5.3629 2.00000 135 -5.3024 2.00000 136 -5.2158 2.00000 137 -5.0150 2.00000 138 -4.9787 2.00000 139 -4.8249 2.00000 140 -4.7851 2.00000 141 -4.4953 2.00000 142 -4.4921 2.00000 143 -4.3556 2.00000 144 -4.2992 2.00000 145 -4.2592 2.00000 146 -4.2223 2.00000 147 -3.9265 2.00000 148 -3.9207 2.00000 149 -3.7668 2.00000 150 -3.7508 2.00000 151 -3.6824 2.00000 152 -3.6815 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5.44080 6.91066 21.69534 -0.004244 -0.010615 0.001258 2.69277 5.67336 23.45801 0.008465 0.002292 -0.005748 2.47142 3.16275 18.90184 -0.015033 -0.007817 -0.022537 6.29800 0.72306 23.45801 0.008465 0.002292 -0.005748 6.07665 8.11304 18.90184 -0.015033 -0.007817 -0.022537 -0.01564 -0.49094 23.86470 -0.014238 -0.002133 0.000566 0.47679 7.98296 18.91534 -0.005271 0.001510 -0.004441 3.58959 4.45936 23.86470 -0.014238 -0.002133 0.000566 4.08202 3.03267 18.91534 -0.005271 0.001510 -0.004441 ----------------------------------------------------------------------------------- total drift: 0.037056 0.076165 0.031461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7848446605 eV energy without entropy= -504.7848446520 energy(sigma->0) = -504.78484466 d Force = 0.2994246E-03[ 0.900E-04, 0.509E-03] d Energy = 0.3398430E-03-0.404E-04 d Force =-0.7845120E+01[-0.784E+01,-0.785E+01] d Ewald =-0.7845122E+01 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1520323E-03 (-0.2636971E-02) number of electron 320.0000006 magnetization augmentation part 24.2909420 magnetization free energy = -0.499474331788E+03 energy without entropy= -0.499474331779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5896502E-04 (-0.7146959E-04) number of electron 320.0000006 magnetization augmentation part 24.2912063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 1.2372 free energy = -0.499474390753E+03 energy without entropy= -0.499474390745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4917758E-05 (-0.2545052E-05) number of electron 320.0000006 magnetization augmentation part 24.2912063 magnetization free energy = -0.499474385835E+03 energy without entropy= -0.499474385827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6374 2 -41.6374 3 -44.6046 4 -44.6046 5-100.0759 6 -96.0133 7-100.0759 8 -96.0133 9 -79.8466 10 -75.6775 11 -79.8466 12 -75.6775 13 -80.1721 14 -75.2798 15 -80.1721 16 -75.2798 17 -79.4076 18 -76.1609 19 -79.4076 20 -76.1609 21 -79.7602 22 -75.9201 23 -79.7602 24 -75.9201 25 -78.5462 26 -77.0832 27 -78.5462 28 -77.0832 29 -78.4301 30 -76.6288 31 -78.4301 32 -76.6288 33 -77.5467 34 -77.2871 35 -77.5467 36 -77.2871 37 -80.7436 38 -80.7473 39 -80.7436 40 -80.7473 41 -80.7129 42 -80.5447 43 -80.7129 44 -80.5447 45 -81.6566 46 -79.8985 47 -81.6566 48 -79.8985 49 -42.4826 50 -39.3776 51 -42.4826 52 -39.3776 53 -42.3189 54 -40.4908 55 -42.3189 56 -40.4908 57 -42.2974 58 -39.8406 59 -42.2974 60 -39.8406 61 -41.9072 62 -39.7446 63 -41.9072 64 -39.7446 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----------------------------------------------------------------------------------------------- -.306E+01 0.453E+02 0.145E+03 0.171E-12 -.405E-12 0.313E-11 0.310E+01 -.453E+02 -.144E+03 -.243E-02 0.137E-01 -.123E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20244 -0.12458 15.12597 0.009593 0.003964 0.008119 3.40279 4.82572 15.12597 0.009593 0.003964 0.008119 6.93017 9.13706 21.22814 0.005271 0.005511 0.004880 3.32494 4.18677 21.22814 0.005271 0.005511 0.004880 3.23744 8.19068 19.01268 0.008226 -0.002551 0.010484 3.83817 1.51658 12.62317 0.009721 -0.003602 -0.009895 6.84267 3.24038 19.01268 0.008226 -0.002551 0.010484 0.23293 6.46687 12.62317 0.009721 -0.003602 -0.009895 0.87388 2.44683 18.79254 -0.000613 -0.007721 -0.002827 6.34890 7.40972 12.30882 0.007960 -0.005087 0.005016 4.47912 7.39712 18.79254 -0.000613 -0.007721 -0.002827 2.74367 2.45942 12.30882 0.007960 -0.005087 0.005016 3.32005 8.73905 20.48369 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0.000872 0.002825 -0.002146 0.33281 2.38368 14.44629 0.001367 -0.003896 0.002122 3.79221 2.08636 15.16853 0.000872 0.002825 -0.002146 3.93804 7.33397 14.44629 0.001367 -0.003896 0.002122 1.09928 1.17766 19.86062 0.000891 -0.001953 0.004159 1.20239 6.95148 21.67878 -0.004748 -0.002470 -0.000964 4.70451 6.12795 19.86062 0.000891 -0.001953 0.004159 4.80762 2.00119 21.67878 -0.004748 -0.002470 -0.000964 2.07803 0.05566 20.45724 0.003549 -0.002530 0.001453 2.07973 8.20112 21.56616 0.001819 0.005919 0.005241 5.68327 5.00595 20.45724 0.003549 -0.002530 0.001453 5.68497 3.25083 21.56616 0.001819 0.005919 0.005241 0.94262 4.96213 20.55964 -0.002406 -0.001495 -0.001957 0.98155 3.21014 21.56093 -0.007941 0.000305 -0.001869 4.54786 0.01184 20.55964 -0.002406 -0.001495 -0.001957 4.58679 8.16043 21.56093 -0.007941 0.000305 -0.001869 1.91855 6.10451 19.97159 -0.001773 0.002593 -0.000919 1.83554 1.96033 21.69553 -0.003472 -0.002602 0.003474 5.52379 1.15421 19.97159 -0.001773 0.002593 -0.000919 5.44077 6.91062 21.69553 -0.003472 -0.002602 0.003474 2.69316 5.67393 23.45743 -0.002323 0.010924 -0.002286 2.47112 3.16314 18.90147 -0.000866 -0.003973 -0.013060 6.29840 0.72364 23.45743 -0.002323 0.010924 -0.002286 6.07636 8.11343 18.90147 -0.000866 -0.003973 -0.013060 -0.01715 -0.49123 23.86465 -0.013707 -0.001428 -0.000477 0.47663 7.98309 18.91513 -0.001917 0.000256 -0.005129 3.58808 4.45907 23.86465 -0.013707 -0.001428 -0.000477 4.08187 3.03280 18.91513 -0.001917 0.000256 -0.005129 ----------------------------------------------------------------------------------- total drift: 0.039820 0.072836 0.034474 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7851524158 eV energy without entropy= -504.7851524079 energy(sigma->0) = -504.78515241 d Force = 0.2981787E-03[ 0.188E-03, 0.409E-03] d Energy = 0.3077552E-03-0.958E-05 d Force =-0.2279946E+01[-0.228E+01,-0.228E+01] d Ewald =-0.2279946E+01 0.271E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000308 1 .order -0.000298 -0.000409 -0.000188 (g-gl).g = 0.941E-03 g.g = 0.166E-02 gl.gl = 0.159E-02 g(Force) = 0.166E-02 g(Stress)= 0.000E+00 ortho = 0.210E-03 gamma = 0.59320 trial = 0.22907 opt step = 0.42323 (harmonic = 0.42323) maximal distance =0.00105511 next E = -504.785222 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5279015E-04 (-0.1865719E-02) number of electron 320.0000006 magnetization augmentation part 24.2900553 magnetization free energy = -0.499474337963E+03 energy without entropy= -0.499474337955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3862340E-04 (-0.4838973E-04) number of electron 320.0000006 magnetization augmentation part 24.2902726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 1.2586 free energy = -0.499474376586E+03 energy without entropy= -0.499474376579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3431036E-05 (-0.1589695E-05) number of electron 320.0000006 magnetization augmentation part 24.2902726 magnetization free energy = -0.499474373155E+03 energy without entropy= -0.499474373148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6370 2 -41.6370 3 -44.6035 4 -44.6035 5-100.0761 6 -96.0147 7-100.0761 8 -96.0147 9 -79.8480 10 -75.6799 11 -79.8480 12 -75.6799 13 -80.1725 14 -75.2781 15 -80.1725 16 -75.2781 17 -79.4089 18 -76.1619 19 -79.4089 20 -76.1619 21 -79.7562 22 -75.9244 23 -79.7562 24 -75.9244 25 -78.5469 26 -77.0819 27 -78.5469 28 -77.0819 29 -78.4292 30 -76.6303 31 -78.4292 32 -76.6303 33 -77.5461 34 -77.2891 35 -77.5461 36 -77.2891 37 -80.7442 38 -80.7467 39 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78606.51789 78974.99134-85502.95406 -405.58028 393.21125 323.04878 Hartree 83379.44434 83705.57884-77748.21653 -202.49288 191.26861 186.77369 E(xc) -1470.62827 -1470.14303 -1473.74302 -1.00824 1.05598 0.87914 Local ************************158886.28093 567.61276 -543.92875 -482.29176 n-local -842.98401 -835.63362 -856.76239 -2.88170 0.84767 1.05274 augment 206.96613 209.00974 219.93959 2.58468 -2.64000 -1.68398 Kinetic 6065.95078 6082.15223 6265.46872 42.15678 -39.62734 -28.71610 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72466 -6.48440 -5.85169 0.07928 -0.10173 -0.01202 ------------------------------------------------------------------------------------- Total 2.95974 0.67295 -3.09981 0.47040 0.08569 -0.94950 in kB 2.55485 0.58089 -2.67576 0.40605 0.07397 -0.81961 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.173E+02 -.588E+02 0.251E+03 -.159E+01 0.575E+01 -.599E+01 0.382E-03 0.895E-04 -.200E-03 -.332E+02 0.222E+02 -.598E+01 0.395E+02 -.249E+02 0.210E+01 -.633E+01 0.270E+01 0.385E+01 -.311E-03 0.167E-03 -.354E-03 ----------------------------------------------------------------------------------------------- -.286E+01 0.454E+02 0.145E+03 -.483E-12 0.650E-12 -.412E-11 0.291E+01 -.454E+02 -.145E+03 -.124E-02 0.154E-01 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20203 -0.12471 15.12600 0.006032 0.002996 0.010668 3.40321 4.82559 15.12600 0.006032 0.002996 0.010668 6.93018 9.13706 21.22823 0.003638 0.006149 0.002590 3.32495 4.18676 21.22823 0.003638 0.006149 0.002590 3.23751 8.19090 19.01266 -0.017566 -0.018552 0.011912 3.83857 1.51688 12.62325 0.002970 -0.033121 -0.019327 6.84274 3.24060 19.01266 -0.017566 -0.018552 0.011912 0.23333 6.46718 12.62325 0.002970 -0.033121 -0.019327 0.87384 2.44706 18.79249 0.002190 -0.008055 -0.003996 6.34920 7.40966 12.30886 0.002745 0.002506 0.004980 4.47908 7.39735 18.79249 0.002190 -0.008055 -0.003996 2.74396 2.45937 12.30886 0.002745 0.002506 0.004980 3.31996 8.73905 20.48381 -0.009149 0.000225 0.005513 3.91853 0.36370 11.76131 0.005039 0.022579 0.012596 6.92520 3.78876 20.48381 -0.009149 0.000225 0.005513 0.31330 5.31400 11.76131 0.005039 0.022579 0.012596 3.11234 9.33735 18.14230 -0.005250 0.009400 -0.011229 3.59368 0.99126 14.09166 0.002444 0.006311 0.005520 6.71757 4.38706 18.14230 -0.005250 0.009400 -0.011229 -0.01155 5.94156 14.09166 0.002444 0.006311 0.005520 2.07006 7.27772 18.95788 0.022565 0.018534 -0.005032 5.14219 2.28044 12.70264 0.013331 0.001525 -0.003444 5.67529 2.32743 18.95788 0.022565 0.018534 -0.005032 1.53696 7.23074 12.70264 0.013331 0.001525 -0.003444 1.15678 0.62186 16.55038 -0.008269 0.002030 0.002503 5.43576 8.79227 14.21294 -0.002243 0.001399 0.001358 4.76201 5.57215 16.55038 -0.008269 0.002030 0.002503 1.83053 3.84197 14.21294 -0.002243 0.001399 0.001358 1.87095 5.15803 16.63678 -0.009356 -0.022512 -0.006060 4.89306 4.62302 13.84633 0.016246 0.013369 0.003434 5.47618 0.20773 16.63678 -0.009356 -0.022512 -0.006060 1.28782 9.57332 13.84633 0.016246 0.013369 0.003434 0.54292 7.72676 15.86458 0.007356 0.007468 -0.001929 6.71239 1.89905 14.65254 -0.004766 -0.000754 -0.000269 4.14816 2.77646 15.86458 0.007356 0.007468 -0.001929 3.10715 6.84935 14.65254 -0.004766 -0.000754 -0.000269 1.25774 0.58388 20.65839 -0.007924 -0.008881 -0.006033 1.23720 7.89086 22.00326 -0.004369 -0.007792 -0.002221 4.86297 5.53417 20.65839 -0.007924 -0.008881 -0.006033 4.84243 2.94056 22.00326 -0.004369 -0.007792 -0.002221 1.75067 5.50757 20.78322 -0.008726 -0.013107 -0.005311 1.83113 2.91019 21.98038 -0.003602 -0.002401 0.005174 5.35590 0.55727 20.78322 -0.008726 -0.013107 -0.005311 5.43637 7.86049 21.98038 -0.003602 -0.002401 0.005174 3.42831 5.11134 23.16085 0.006452 -0.006312 -0.001685 3.29412 3.37694 19.40109 -0.019850 0.004323 0.001109 7.03355 0.16104 23.16085 0.006452 -0.006312 -0.001685 6.89936 8.32724 19.40109 -0.019850 0.004323 0.001109 0.94445 1.34071 17.17193 -0.002761 0.001061 -0.005730 5.76838 8.25944 13.37737 -0.001109 0.002039 -0.001827 4.54969 6.29100 17.17193 -0.002761 0.001061 -0.005730 2.16314 3.30915 13.37737 -0.001109 0.002039 -0.001827 1.86663 0.09864 16.97053 0.001041 -0.000364 -0.000511 4.75122 9.44921 13.91761 0.005096 -0.008813 -0.002923 5.47186 5.04894 16.97053 0.001041 -0.000364 -0.000511 1.14599 4.49891 13.91761 0.005096 -0.008813 -0.002923 1.15980 4.58545 16.29060 0.011496 0.010684 0.009338 5.75062 5.13747 13.89358 -0.001917 -0.002805 0.001799 4.76504 9.53574 16.29060 0.011496 0.010684 0.009338 2.14538 0.18717 13.89358 -0.001917 -0.002805 0.001799 1.49151 6.06541 16.54751 -0.001847 -0.004567 0.003474 4.99986 3.85122 13.21696 0.001185 -0.004377 -0.002694 5.09674 1.11511 16.54751 -0.001847 -0.004567 0.003474 1.39462 8.80152 13.21696 0.001185 -0.004377 -0.002694 1.44593 7.87247 15.49492 -0.005497 -0.004294 0.001848 6.11351 2.00281 13.80486 0.002716 -0.001093 0.001136 5.05117 2.92217 15.49492 -0.005497 -0.004294 0.001848 2.50828 6.95310 13.80486 0.002716 -0.001093 0.001136 0.18724 7.03662 15.16844 0.000082 0.003455 -0.000670 0.33276 2.38330 14.44651 0.004848 -0.000722 0.000710 3.79247 2.08633 15.16844 0.000082 0.003455 -0.000670 3.93800 7.33359 14.44651 0.004848 -0.000722 0.000710 1.09923 1.17771 19.86072 0.000435 -0.001143 0.002157 1.20203 6.95136 21.67862 -0.003671 0.002123 0.000160 4.70447 6.12800 19.86072 0.000435 -0.001143 0.002157 4.80727 2.00106 21.67862 -0.003671 0.002123 0.000160 2.07781 0.05569 20.45728 0.006573 -0.004145 0.000596 2.07947 8.20092 21.56594 0.008039 0.007960 0.002522 5.68304 5.00598 20.45728 0.006573 -0.004145 0.000596 5.68470 3.25063 21.56594 0.008039 0.007960 0.002522 0.94232 4.96199 20.55951 0.003253 0.002428 -0.000674 0.98137 3.21012 21.56095 -0.001315 -0.000677 0.001068 4.54755 0.01170 20.55951 0.003253 0.002428 -0.000674 4.58661 8.16042 21.56095 -0.001315 -0.000677 0.001068 1.91842 6.10447 19.97146 -0.001423 0.005295 -0.004606 1.83551 1.96030 21.69569 -0.002763 0.004230 0.005463 5.52365 1.15417 19.97146 -0.001423 0.005295 -0.004606 5.44075 6.91059 21.69569 -0.002763 0.004230 0.005463 2.69350 5.67441 23.45695 -0.011575 0.018453 0.000781 2.47088 3.16347 18.90117 0.011461 -0.000518 -0.004874 6.29873 0.72412 23.45695 -0.011575 0.018453 0.000781 6.07611 8.11376 18.90117 0.011461 -0.000518 -0.004874 -0.01843 -0.49148 23.86461 -0.013409 -0.000674 -0.001639 0.47650 7.98321 18.91495 0.001124 -0.000863 -0.005725 3.58680 4.45882 23.86461 -0.013409 -0.000674 -0.001639 4.08174 3.03291 18.91495 0.001124 -0.000863 -0.005725 ----------------------------------------------------------------------------------- total drift: 0.043919 0.069357 0.032870 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7852265844 eV energy without entropy= -504.7852265772 energy(sigma->0) = -504.78522658 d Force = 0.7389523E-04[-0.112E-04, 0.159E-03] d Energy = 0.7416861E-04-0.273E-06 d Force =-0.1932806E+01[-0.193E+01,-0.193E+01] d Ewald =-0.1932807E+01 0.538E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1019282E-03 (-0.2782105E-02) number of electron 320.0000006 magnetization augmentation part 24.2895699 magnetization free energy = -0.499474478514E+03 energy without entropy= -0.499474478508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5489647E-04 (-0.6507504E-04) number of electron 320.0000006 magnetization augmentation part 24.2896225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 1.1355 free energy = -0.499474533411E+03 energy without entropy= -0.499474533405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5181329E-05 (-0.1955898E-05) number of electron 320.0000006 magnetization augmentation part 24.2896225 magnetization free energy = -0.499474528229E+03 energy without entropy= -0.499474528223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6360 2 -41.6360 3 -44.6025 4 -44.6025 5-100.0758 6 -96.0157 7-100.0758 8 -96.0157 9 -79.8477 10 -75.6807 11 -79.8477 12 -75.6807 13 -80.1734 14 -75.2828 15 -80.1734 16 -75.2828 17 -79.4062 18 -76.1608 19 -79.4062 20 -76.1608 21 -79.7567 22 -75.9253 23 -79.7567 24 -75.9253 25 -78.5468 26 -77.0797 27 -78.5468 28 -77.0797 29 -78.4278 30 -76.6307 31 -78.4278 32 -76.6307 33 -77.5450 34 -77.2900 35 -77.5450 36 -77.2900 37 -80.7445 38 -80.7463 39 -80.7445 40 -80.7463 41 -80.7085 42 -80.5439 43 -80.7085 44 -80.5439 45 -81.6568 46 -79.8945 47 -81.6568 48 -79.8945 49 -42.4836 50 -39.3661 51 -42.4836 52 -39.3661 53 -42.3181 54 -40.4857 55 -42.3181 56 -40.4857 57 -42.2894 58 -39.8378 59 -42.2894 60 -39.8378 61 -41.9068 62 -39.7497 63 -41.9068 64 -39.7497 65 -41.3623 66 -39.6838 67 -41.3623 68 -39.6838 69 -40.0196 70 -41.0114 71 -40.0196 72 -41.0114 73 -43.7415 74 -44.1899 75 -43.7415 76 -44.1899 77 -44.1156 78 -44.1341 79 -44.1156 80 -44.1341 81 -44.0256 82 -44.0734 83 -44.0256 84 -44.0734 85 -43.4578 86 -44.0187 87 -43.4578 88 -44.0187 89 -45.5272 90 -43.2813 91 -45.5272 92 -43.2813 93 -45.4754 94 -43.2383 95 -45.4754 96 -43.2383 E-fermi : -1.7109 XC(G=0): -4.2241 alpha+bet : -3.1374 Fermi energy: -1.7108823927 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5184 2.00000 2 -28.5004 2.00000 3 -26.3628 2.00000 4 -26.3538 2.00000 5 -25.7208 2.00000 6 -25.6275 2.00000 7 -25.5179 2.00000 8 -25.4379 2.00000 9 -25.4111 2.00000 10 -25.1854 2.00000 11 -25.0556 2.00000 12 -25.0107 2.00000 13 -24.6149 2.00000 14 -24.6071 2.00000 15 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78609.09891 78977.29266-85505.50002 -405.07460 393.66442 322.90487 Hartree 83382.47540 83708.34598-77751.21963 -202.31532 191.35937 186.69823 E(xc) -1470.61933 -1470.13474 -1473.73359 -1.00753 1.05578 0.87877 Local ************************158891.84151 566.99800 -544.46738 -482.06999 n-local -842.95548 -835.60963 -856.74658 -2.88048 0.88909 1.04727 augment 206.96559 209.00613 219.93558 2.58219 -2.63666 -1.68375 Kinetic 6065.93858 6082.09957 6265.41396 42.11702 -39.65246 -28.70300 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.72519 -6.48471 -5.85162 0.07939 -0.10166 -0.01226 ------------------------------------------------------------------------------------- Total 2.93097 0.64736 -3.12174 0.49868 0.11050 -0.93985 in kB 2.53002 0.55881 -2.69470 0.43046 0.09538 -0.81128 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 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-.249E+02 0.210E+01 -.633E+01 0.270E+01 0.385E+01 0.121E-03 -.827E-04 0.564E-03 ----------------------------------------------------------------------------------------------- -.276E+01 0.452E+02 0.145E+03 -.867E-12 -.224E-12 -.327E-11 0.281E+01 -.451E+02 -.145E+03 -.357E-02 -.428E-01 -.998E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20152 -0.12481 15.12616 0.001990 0.002058 0.011163 3.40371 4.82549 15.12616 0.001990 0.002058 0.011163 6.93024 9.13713 21.22837 0.001519 0.006112 0.000291 3.32500 4.18683 21.22837 0.001519 0.006112 0.000291 3.23735 8.19089 19.01279 -0.017846 -0.001874 -0.004508 3.83902 1.51678 12.62307 -0.004185 -0.011933 0.003654 6.84259 3.24059 19.01279 -0.017846 -0.001874 -0.004508 0.23378 6.46707 12.62307 -0.004185 -0.011933 0.003654 0.87382 2.44719 18.79238 -0.001627 -0.005759 -0.002205 6.34954 7.40964 12.30897 0.001076 0.003410 0.003500 4.47906 7.39749 18.79238 -0.001627 -0.005759 -0.002205 2.74430 2.45934 12.30897 0.001076 0.003410 0.003500 3.31975 8.73906 20.48401 -0.009930 -0.003814 0.001549 3.91883 0.36395 11.76152 0.006822 0.001834 -0.004451 6.92499 3.78876 20.48401 -0.009930 -0.003814 0.001549 0.31359 5.31424 11.76152 0.006822 0.001834 -0.004451 3.11204 9.33777 18.14224 -0.003247 -0.007164 0.004387 3.59383 0.99141 14.09172 0.004705 0.006517 0.002502 6.71727 4.38747 18.14224 -0.003247 -0.007164 0.004387 -0.01141 5.94171 14.09172 0.004705 0.006517 0.002502 2.06995 7.27769 18.95773 0.023605 0.019647 -0.004426 5.14251 2.28041 12.70266 0.013662 0.001351 -0.002779 5.67518 2.32740 18.95773 0.023605 0.019647 -0.004426 1.53728 7.23070 12.70266 0.013662 0.001351 -0.002779 1.15670 0.62216 16.55035 -0.003903 -0.001955 0.004117 5.43593 8.79229 14.21342 0.000483 -0.004586 -0.015513 4.76193 5.57246 16.55035 -0.003903 -0.001955 0.004117 1.83069 3.84199 14.21342 0.000483 -0.004586 -0.015513 1.87109 5.15755 16.63693 -0.012809 -0.021236 -0.008036 4.89333 4.62316 13.84647 0.019825 0.011650 0.002655 5.47632 0.20725 16.63693 -0.012809 -0.021236 -0.008036 1.28809 9.57346 13.84647 0.019825 0.011650 0.002655 0.54317 7.72685 15.86458 0.006679 0.006053 -0.002452 6.71224 1.89892 14.65269 -0.002567 -0.002594 0.004305 4.14840 2.77655 15.86458 0.006679 0.006053 -0.002452 3.10700 6.84921 14.65269 -0.002567 -0.002594 0.004305 1.25750 0.58377 20.65826 -0.005885 -0.009451 -0.002452 1.23711 7.89074 22.00313 -0.007928 -0.007099 -0.000596 4.86274 5.53407 20.65826 -0.005885 -0.009451 -0.002452 4.84234 2.94044 22.00313 -0.007928 -0.007099 -0.000596 1.75040 5.50737 20.78291 -0.004294 -0.010431 -0.004148 1.83121 2.91036 21.98048 -0.012523 -0.007303 -0.000140 5.35563 0.55708 20.78291 -0.004294 -0.010431 -0.004148 5.43644 7.86065 21.98048 -0.012523 -0.007303 -0.000140 3.42826 5.11132 23.16077 0.000823 -0.001393 0.000128 3.29390 3.37709 19.40111 -0.013623 0.000713 -0.007840 7.03350 0.16102 23.16077 0.000823 -0.001393 0.000128 6.89914 8.32739 19.40111 -0.013623 0.000713 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-0.003515 -0.003266 0.002164 2.50826 6.95292 13.80513 0.001846 -0.000268 -0.002254 0.18751 7.03663 15.16834 -0.000356 0.004577 0.000537 0.33278 2.38289 14.44674 0.004540 0.000513 0.000173 3.79274 2.08634 15.16834 -0.000356 0.004577 0.000537 3.93802 7.33319 14.44674 0.004540 0.000513 0.000173 1.09919 1.17775 19.86086 -0.000172 0.000856 -0.001959 1.20161 6.95126 21.67846 -0.002461 0.002923 -0.000297 4.70442 6.12804 19.86086 -0.000172 0.000856 -0.001959 4.80685 2.00096 21.67846 -0.002461 0.002923 -0.000297 2.07766 0.05566 20.45733 0.006499 -0.003607 0.000024 2.07930 8.20082 21.56574 0.009607 0.007414 0.001888 5.68290 5.00596 20.45733 0.006499 -0.003607 0.000024 5.68453 3.25052 21.56574 0.009607 0.007414 0.001888 0.94204 4.96188 20.55936 0.002407 0.001958 -0.001946 0.98117 3.21010 21.56098 0.005805 -0.001572 0.004160 4.54728 0.01159 20.55936 0.002407 0.001958 -0.001946 4.58641 8.16039 21.56098 0.005805 -0.001572 0.004160 1.91826 6.10449 19.97128 -0.002708 0.003262 -0.003766 1.83545 1.96032 21.69592 -0.001758 0.008469 0.006665 5.52349 1.15419 19.97128 -0.002708 0.003262 -0.003766 5.44069 6.91061 21.69592 -0.001758 0.008469 0.006665 2.69369 5.67515 23.45645 -0.007346 0.015776 -0.001661 2.47077 3.16380 18.90078 0.013659 0.000926 -0.001756 6.29893 0.72486 23.45645 -0.007346 0.015776 -0.001661 6.07600 8.11410 18.90078 0.013659 0.000926 -0.001756 -0.01993 -0.49174 23.86455 -0.012196 -0.002989 0.000529 0.47638 7.98331 18.91469 -0.005774 0.002923 -0.000163 3.58530 4.45855 23.86455 -0.012196 -0.002989 0.000529 4.08162 3.03302 18.91469 -0.005774 0.002923 -0.000163 ----------------------------------------------------------------------------------- total drift: 0.042238 0.058726 0.036866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7853975532 eV energy without entropy= -504.7853975473 energy(sigma->0) = -504.78539755 d Force = 0.1670899E-03[ 0.111E-03, 0.223E-03] d Energy = 0.1709689E-03-0.388E-05 d Force =-0.2336415E+01[-0.234E+01,-0.234E+01] d Ewald =-0.2336415E+01-0.843E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000171 1 .order -0.000167 -0.000223 -0.000111 (g-gl).g = 0.125E-02 g.g = 0.875E-03 gl.gl = 0.166E-02 g(Force) = 0.875E-03 g(Stress)= 0.000E+00 ortho =-0.575E-04 gamma = 0.75099 trial = 0.26790 opt step = 0.53444 (harmonic = 0.53444) maximal distance =0.00147638 next E = -504.785449 (d E = -0.00022) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1863185E-04 (-0.2727784E-02) number of electron 320.0000005 magnetization augmentation part 24.2890356 magnetization free energy = -0.499474514779E+03 energy without entropy= -0.499474514774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5095357E-04 (-0.6194526E-04) number of electron 320.0000005 magnetization augmentation part 24.2890923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 1.1691 free energy = -0.499474565732E+03 energy without entropy= -0.499474565727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4765901E-05 (-0.1812515E-05) number of electron 320.0000005 magnetization augmentation part 24.2890923 magnetization free energy = -0.499474560966E+03 energy without entropy= -0.499474560961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6343 2 -41.6343 3 -44.6016 4 -44.6016 5-100.0755 6 -96.0163 7-100.0755 8 -96.0163 9 -79.8472 10 -75.6803 11 -79.8472 12 -75.6803 13 -80.1742 14 -75.2869 15 -80.1742 16 -75.2869 17 -79.4032 18 -76.1592 19 -79.4032 20 -76.1592 21 -79.7571 22 -75.9260 23 -79.7571 24 -75.9260 25 -78.5459 26 -77.0769 27 -78.5459 28 -77.0769 29 -78.4260 30 -76.6304 31 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0.45862 0.12013 -0.80060 external pressure = 0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.317E+01 0.113E+01 0.145E+03 -.254E+01 -.692E+00 -.146E+03 -.637E+00 -.452E+00 0.151E+01 0.386E-03 0.153E-03 -.174E-02 0.317E+01 0.113E+01 0.145E+03 -.254E+01 -.692E+00 -.146E+03 -.637E+00 -.452E+00 0.151E+01 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0.210E+01 -.632E+01 0.270E+01 0.385E+01 0.143E-03 -.113E-03 0.790E-03 -.155E+02 0.531E+02 -.245E+03 0.170E+02 -.588E+02 0.251E+03 -.157E+01 0.576E+01 -.599E+01 0.426E-03 0.215E-04 0.268E-04 -.331E+02 0.222E+02 -.597E+01 0.394E+02 -.249E+02 0.210E+01 -.632E+01 0.270E+01 0.385E+01 0.143E-03 -.113E-03 0.790E-03 ----------------------------------------------------------------------------------------------- -.265E+01 0.450E+02 0.145E+03 0.689E-12 0.227E-12 -.386E-11 0.269E+01 -.449E+02 -.145E+03 -.117E-01 -.470E-01 -.928E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.20102 -0.12490 15.12633 -0.002990 0.000081 0.011184 3.40421 4.82539 15.12633 -0.002990 0.000081 0.011184 6.93029 9.13720 21.22850 -0.001290 0.005876 -0.002309 3.32506 4.18690 21.22850 -0.001290 0.005876 -0.002309 3.23720 8.19088 19.01292 -0.016777 0.016230 -0.022507 3.83947 1.51667 12.62290 -0.012239 0.012369 0.028149 6.84244 3.24058 19.01292 -0.016777 0.016230 -0.022507 0.23423 6.46696 12.62290 -0.012239 0.012369 0.028149 0.87380 2.44733 18.79227 -0.006042 -0.002813 -0.000455 6.34987 7.40961 12.30908 0.002435 0.004301 0.002410 4.47904 7.39762 18.79227 -0.006042 -0.002813 -0.000455 2.74464 2.45931 12.30908 0.002435 0.004301 0.002410 3.31955 8.73907 20.48421 -0.009464 -0.006174 -0.001137 3.91913 0.36419 11.76172 0.009453 -0.018862 -0.020474 6.92478 3.78877 20.48421 -0.009464 -0.006174 -0.001137 0.31389 5.31448 11.76172 0.009453 -0.018862 -0.020474 3.11174 9.33818 18.14219 -0.001178 -0.025658 0.020953 3.59397 0.99156 14.09178 0.006991 0.003560 -0.001633 6.71698 4.38788 18.14219 -0.001178 -0.025658 0.020953 -0.01126 5.94185 14.09178 0.006991 0.003560 -0.001633 2.06984 7.27766 18.95759 0.023665 0.019806 -0.003559 5.14283 2.28037 12.70268 0.016401 0.001306 -0.004219 5.67507 2.32737 18.95759 0.023665 0.019806 -0.003559 1.53759 7.23066 12.70268 0.016401 0.001306 -0.004219 1.15661 0.62246 16.55032 -0.000752 -0.006871 0.005081 5.43609 8.79231 14.21389 0.002858 -0.008561 -0.033525 4.76185 5.57276 16.55032 -0.000752 -0.006871 0.005081 1.83086 3.84201 14.21389 0.002858 -0.008561 -0.033525 1.87123 5.15707 16.63708 -0.019050 -0.017795 -0.006328 4.89359 4.62330 13.84660 0.021897 0.010702 -0.000936 5.47646 0.20677 16.63708 -0.019050 -0.017795 -0.006328 1.28836 9.57359 13.84660 0.021897 0.010702 -0.000936 0.54341 7.72694 15.86458 0.003871 0.003726 -0.005399 6.71209 1.89878 14.65284 -0.000334 -0.004397 0.008914 4.14865 2.77664 15.86458 0.003871 0.003726 -0.005399 3.10685 6.84908 14.65284 -0.000334 -0.004397 0.008914 1.25727 0.58367 20.65814 -0.005177 -0.010863 0.002111 1.23702 7.89062 22.00299 -0.011182 -0.008380 0.001238 4.86251 5.53396 20.65814 -0.005177 -0.010863 0.002111 4.84225 2.94032 22.00299 -0.011182 -0.008380 0.001238 1.75013 5.50718 20.78261 0.000969 -0.009336 -0.000971 1.83129 2.91052 21.98057 -0.020461 -0.010231 -0.004106 5.35537 0.55689 20.78261 0.000969 -0.009336 -0.000971 5.43652 7.86082 21.98057 -0.020461 -0.010231 -0.004106 3.42821 5.11130 23.16070 -0.004640 0.004384 0.000724 3.29368 3.37725 19.40112 -0.006572 -0.004006 -0.015660 7.03345 0.16100 23.16070 -0.004640 0.004384 0.000724 6.89892 8.32754 19.40112 -0.006572 -0.004006 -0.015660 0.94436 1.34106 17.17201 -0.005197 0.006190 -0.003049 5.76895 8.25902 13.37708 -0.005356 0.012623 0.023022 4.54960 6.29135 17.17201 -0.005197 0.006190 -0.003049 2.16372 3.30872 13.37708 -0.005356 0.012623 0.023022 1.86686 0.09948 16.97043 -0.002712 0.001303 -0.003310 4.75155 9.44903 13.91748 0.011301 -0.012370 0.004805 5.47210 5.04978 16.97043 -0.002712 0.001303 -0.003310 1.14631 4.49874 13.91748 0.011301 -0.012370 0.004805 1.16004 4.58482 16.29032 0.014900 0.009101 0.009081 5.75127 5.13780 13.89377 -0.003455 -0.003026 0.002405 4.76528 9.53511 16.29032 0.014900 0.009101 0.009081 2.14603 0.18751 13.89377 -0.003455 -0.003026 0.002405 1.49145 6.06437 16.54787 0.002033 -0.005480 0.004833 5.00055 3.85152 13.21718 -0.000129 -0.002416 -0.000750 5.09669 1.11408 16.54787 0.002033 -0.005480 0.004833 1.39531 8.80182 13.21718 -0.000129 -0.002416 -0.000750 1.44657 7.87173 15.49515 -0.001218 -0.002191 0.002413 6.11347 2.00245 13.80540 0.001153 0.000537 -0.005452 5.05180 2.92143 15.49515 -0.001218 -0.002191 0.002413 2.50823 6.95274 13.80540 0.001153 0.000537 -0.005452 0.18778 7.03664 15.16823 -0.000706 0.005779 0.001783 0.33280 2.38249 14.44697 0.004396 0.001755 -0.000375 3.79301 2.08634 15.16823 -0.000706 0.005779 0.001783 3.93804 7.33279 14.44697 0.004396 0.001755 -0.000375 1.09915 1.17778 19.86100 -0.000723 0.002921 -0.006391 1.20119 6.95115 21.67829 -0.001105 0.003595 -0.000782 4.70438 6.12808 19.86100 -0.000723 0.002921 -0.006391 4.80643 2.00086 21.67829 -0.001105 0.003595 -0.000782 2.07752 0.05563 20.45738 0.006498 -0.003174 -0.000621 2.07912 8.20072 21.56554 0.011234 0.006958 0.001143 5.68275 5.00593 20.45738 0.006498 -0.003174 -0.000621 5.68436 3.25042 21.56554 0.011234 0.006958 0.001143 0.94177 4.96177 20.55921 0.001587 0.001414 -0.003302 0.98097 3.21007 21.56102 0.012941 -0.002503 0.007171 4.54700 0.01148 20.55921 0.001587 0.001414 -0.003302 4.58621 8.16037 21.56102 0.012941 -0.002503 0.007171 1.91810 6.10451 19.97109 -0.003920 0.001073 -0.002917 1.83539 1.96034 21.69615 -0.000687 0.012599 0.007839 5.52334 1.15422 19.97109 -0.003920 0.001073 -0.002917 5.44062 6.91064 21.69615 -0.000687 0.012599 0.007839 2.69389 5.67589 23.45596 -0.002935 0.013041 -0.004263 2.47066 3.16414 18.90040 0.015615 0.002344 0.001055 6.29912 0.72560 23.45596 -0.002935 0.013041 -0.004263 6.07589 8.11443 18.90040 0.015615 0.002344 0.001055 -0.02142 -0.49201 23.86449 -0.011001 -0.005307 0.002649 0.47626 7.98342 18.91444 -0.012903 0.006840 0.005466 3.58381 4.45829 23.86449 -0.011001 -0.005307 0.002649 4.08149 3.03312 18.91444 -0.012903 0.006840 0.005466 ----------------------------------------------------------------------------------- total drift: 0.030929 0.051125 0.043399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7854459901 eV energy without entropy= -504.7854459850 energy(sigma->0) = -504.78544599 d Force = 0.5199676E-04[-0.664E-05, 0.111E-03] d Energy = 0.4843682E-04 0.356E-05 d Force =-0.2324281E+01[-0.232E+01,-0.232E+01] d Ewald =-0.2324282E+01 0.773E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1378260E-03 (-0.2513030E-02) number of electron 320.0000005 magnetization augmentation part 24.2894990 magnetization free energy = -0.499474703558E+03 energy without entropy= -0.499474703553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4869123E-04 (-0.5509105E-04) number of electron 320.0000005 magnetization augmentation part 24.2894471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 1.0774 free energy = -0.499474752250E+03 energy without entropy= -0.499474752244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3166337E-05 (-0.1209397E-05) number of electron 320.0000005 magnetization augmentation part 24.2894471 magnetization free energy = -0.499474749083E+03 energy without entropy= -0.499474749078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6334 2 -41.6334 3 -44.6013 4 -44.6013 5-100.0751 6 -96.0163 7-100.0751 8 -96.0163 9 -79.8446 10 -75.6803 11 -79.8446 12 -75.6803 13 -80.1730 14 -75.2868 15 -80.1730 16 -75.2868 17 -79.4039 18 -76.1597 19 -79.4039 20 -76.1597 21 -79.7582 22 -75.9255 23 -79.7582 24 -75.9255 25 -78.5460 26 -77.0761 27 -78.5460 28 -77.0761 29 -78.4258 30 -76.6302 31 -78.4258 32 -76.6302 33 -77.5427 34 -77.2898 35 -77.5427 36 -77.2898 37 -80.7441 38 -80.7458 39 -80.7441 40 -80.7458 41 -80.7063 42 -80.5444 43 -80.7063 44 -80.5444 45 -81.6577 46 -79.8921 47 -81.6577 48 -79.8921 49 -42.4830 50 -39.3584 51 -42.4830 52 -39.3584 53 -42.3162 54 -40.4836 55 -42.3162 56 -40.4836 57 -42.2916 58 -39.8388 59 -42.2916 60 -39.8388 61 -41.9045 62 -39.7490 63 -41.9045 64 -39.7490 65 -41.3618 66 -39.6853 67 -41.3618 68 -39.6853 69 -40.0158 70 -41.0103 71 -40.0158 72 -41.0103 73 -43.7422 74 -44.1907 75 -43.7422 76 -44.1907 77 -44.1147 78 -44.1315 79 -44.1147 80 -44.1315 81 -44.0254 82 -44.0727 83 -44.0254 84 -44.0727 85 -43.4548 86 -44.0204 87 -43.4548 88 -44.0204 89 -45.5245 90 -43.2802 91 -45.5245 92 -43.2802 93 -45.4766 94 -43.2340 95 -45.4766 96 -43.2340 E-fermi : -1.7121 XC(G=0): -4.2270 alpha+bet : -3.1374 Fermi energy: -1.7120982145 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5157 2.00000 2 -28.4977 2.00000 3 -26.3629 2.00000 4 -26.3539 2.00000 5 -25.7197 2.00000 6 -25.6261 2.00000 7 -25.5170 2.00000 8 -25.4370 2.00000 9 -25.4106 2.00000 10 -25.1843 2.00000 11 -25.0551 2.00000 12 -25.0102 2.00000 13 -24.6121 2.00000 14 -24.6041 2.00000 15 -24.4286 2.00000 16 -24.4067 2.00000 17 -24.3790 2.00000 18 -24.3577 2.00000 19 -24.3157 2.00000 20 -24.3053 2.00000 21 -24.1365 2.00000 22 -24.0332 2.00000 23 -23.3111 2.00000 24 -23.2869 2.00000 25 -23.1522 2.00000 26 -23.1499 2.00000 27 -22.1663 2.00000 28 -22.1662 2.00000 29 -21.8194 2.00000 30 -21.8131 2.00000 31 -21.6031 2.00000 32 -21.5203 2.00000 33 -21.2914 2.00000 34 -21.1840 2.00000 35 -20.3658 2.00000 36 -20.3079 2.00000 37 -20.2747 2.00000 38 -20.2427 2.00000 39 -20.0919 2.00000 40 -20.0160 2.00000 41 -14.8370 2.00000 42 -14.4418 2.00000 43 -14.2239 2.00000 44 -14.2009 2.00000 45 -13.8554 2.00000 46 -13.7282 2.00000 47 -13.4627 2.00000 48 -13.1299 2.00000 49 -12.9594 2.00000 50 -12.8411 2.00000 51 -12.8268 2.00000 52 -12.8007 2.00000 53 -12.5909 2.00000 54 -12.5599 2.00000 55 -12.0635 2.00000 56 -11.8489 2.00000 57 -11.7637 2.00000 58 -11.6199 2.00000 59 -11.5674 2.00000 60 -11.3319 2.00000 61 -11.3013 2.00000 62 -11.2136 2.00000 63 -11.0255 2.00000 64 -10.8599 2.00000 65 -10.8063 2.00000 66 -10.7256 2.00000 67 -10.7003 2.00000 68 -10.6796 2.00000 69 -10.5840 2.00000 70 -10.4619 2.00000 71 -10.4057 2.00000 72 -10.2208 2.00000 73 -10.1596 2.00000 74 -10.0442 2.00000 75 -10.0279 2.00000 76 -10.0168 2.00000 77 -9.9707 2.00000 78 -9.7529 2.00000 79 -9.7462 2.00000 80 -9.7442 2.00000 81 -9.7130 2.00000 82 -9.5974 2.00000 83 -9.5914 2.00000 84 -9.4653 2.00000 85 -9.1655 2.00000 86 -8.8654 2.00000 87 -8.7125 2.00000 88 -8.6790 2.00000 89 -8.5020 2.00000 90 -8.4871 2.00000 91 -8.4660 2.00000 92 -8.3523 2.00000 93 -8.3468 2.00000 94 -8.3179 2.00000 95 -8.2041 2.00000 96 -8.1546 2.00000 97 -8.0864 2.00000 98 -8.0759 2.00000 99 -7.9679 2.00000 100 -7.9603 2.00000 101 -7.9023 2.00000 102 -7.8981 2.00000 103 -7.8842 2.00000 104 -7.8269 2.00000 105 -7.8114 2.00000 106 -7.8042 2.00000 107 -7.7430 2.00000 108 -7.7362 2.00000 109 -7.7163 2.00000 110 -7.5129 2.00000 111 -7.5066 2.00000 112 -7.4672 2.00000 113 -7.4388 2.00000 114 -7.3156 2.00000 115 -7.1282 2.00000 116 -6.9334 2.00000 117 -6.7836 2.00000 118 -6.7638 2.00000 119 -6.7492 2.00000 120 -6.7086 2.00000 121 -6.7000 2.00000 122 -6.6719 2.00000 123 -6.4851 2.00000 124 -6.4768 2.00000 125 -6.3284 2.00000 126 -6.3078 2.00000 127 -6.2248 2.00000 128 -6.2228 2.00000 129 -6.1733 2.00000 130 -6.0336 2.00000 131 -6.0315 2.00000 132 -5.9716 2.00000 133 -5.3796 2.00000 134 -5.3222 2.00000 135 -5.3169 2.00000 136 -5.1954 2.00000 137 -5.0392 2.00000 138 -4.9770 2.00000 139 -4.8440 2.00000 140 -4.7478 2.00000 141 -4.5054 2.00000 142 -4.4765 2.00000 143 -4.4164 2.00000 144 -4.2772 2.00000 145 -4.2563 2.00000 146 -4.1492 2.00000 147 -3.9210 2.00000 148 -3.8948 2.00000 149 -3.7900 2.00000 150 -3.7866 2.00000 151 -3.6859 2.00000 152 -3.6661 2.00000 153 -3.5410 2.00000 154 -3.4180 2.00000 155 -2.4529 2.00000 156 -2.3926 2.00000 157 -2.2390 2.00000 158 -2.1360 2.00000 159 -1.9321 2.00000 160 -1.9054 2.00000 161 -1.5221 0.00000 162 -0.3236 0.00000 163 -0.0109 0.00000 164 0.3543 0.00000 165 1.0505 0.00000 166 1.2515 0.00000 167 1.4806 0.00000 168 1.8564 0.00000 169 1.9519 0.00000 170 1.9735 0.00000 171 1.9947 0.00000 172 2.2203 0.00000 173 2.4530 0.00000 174 2.5221 0.00000 175 2.6811 0.00000 176 2.7675 0.00000 177 2.8583 0.00000 178 2.9557 0.00000 179 3.0010 0.00000 180 3.0084 0.00000 181 3.0128 0.00000 182 3.1710 0.00000 183 3.1756 0.00000 184 3.2758 0.00000 185 3.3403 0.00000 186 3.4771 0.00000 187 3.5757 0.00000 188 3.7548 0.00000 189 3.7687 0.00000 190 3.7936 0.00000 191 3.8111 0.00000 192 3.9425 0.00000 193 4.1144 0.00000 194 4.1253 0.00000 195 4.1653 0.00000 196 4.2054 0.00000 197 4.2941 0.00000 198 4.4794 0.00000 199 4.5493 0.00000 200 4.6416 0.00000 201 4.7128 0.00000 202 4.9558 0.00000 203 4.9745 0.00000 204 5.0433 0.00000 205 5.1697 0.00000 206 5.2283 0.00000 207 5.2815 0.00000 208 5.3118 0.00000 209 5.3507 0.00000 210 5.3574 0.00000 211 5.4873 0.00000 212 5.4936 0.00000 213 5.5751 0.00000 214 5.6092 0.00000 215 5.6587 0.00000 216 5.6950 0.00000 217 5.7111 0.00000 218 5.7924 0.00000 219 5.8255 0.00000 220 5.8704 0.00000 221 5.9014 0.00000 222 5.9650 0.00000 223 5.9799 0.00000 224 6.0530 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5091 2.00000 2 -28.5000 2.00000 3 -26.3603 2.00000 4 -26.3557 2.00000 5 -25.7013 2.00000 6 -25.6564 2.00000 7 -25.4938 2.00000 8 -25.4556 2.00000 9 -25.3651 2.00000 10 -25.2522 2.00000 11 -25.0489 2.00000 12 -25.0272 2.00000 13 -24.6683 2.00000 14 -24.6556 2.00000 15 -24.4239 2.00000 16 -24.4216 2.00000 17 -24.4115 2.00000 18 -24.4089 2.00000 19 -24.2054 2.00000 20 -24.1734 2.00000 21 -24.1142 2.00000 22 -24.0369 2.00000 23 -23.3061 2.00000 24 -23.2939 2.00000 25 -23.1518 2.00000 26 -23.1506 2.00000 27 -22.1632 2.00000 28 -22.1628 2.00000 29 -21.8479 2.00000 30 -21.8475 2.00000 31 -21.5586 2.00000 32 -21.5164 2.00000 33 -21.2563 2.00000 34 -21.2058 2.00000 35 -20.3461 2.00000 36 -20.3124 2.00000 37 -20.2813 2.00000 38 -20.2698 2.00000 39 -20.0666 2.00000 40 -20.0289 2.00000 41 -14.8114 2.00000 42 -14.6355 2.00000 43 -14.2185 2.00000 44 -14.2066 2.00000 45 -13.8604 2.00000 46 -13.7809 2.00000 47 -13.3197 2.00000 48 -13.2630 2.00000 49 -13.0808 2.00000 50 -13.0187 2.00000 51 -12.7732 2.00000 52 -12.7441 2.00000 53 -12.5638 2.00000 54 -12.4984 2.00000 55 -11.9746 2.00000 56 -11.9185 2.00000 57 -11.5907 2.00000 58 -11.5124 2.00000 59 -11.4792 2.00000 60 -11.2789 2.00000 61 -11.2495 2.00000 62 -11.2257 2.00000 63 -10.9723 2.00000 64 -10.8705 2.00000 65 -10.8064 2.00000 66 -10.7600 2.00000 67 -10.7329 2.00000 68 -10.6358 2.00000 69 -10.5832 2.00000 70 -10.4904 2.00000 71 -10.2812 2.00000 72 -10.2095 2.00000 73 -10.1041 2.00000 74 -10.0661 2.00000 75 -10.0274 2.00000 76 -9.9863 2.00000 77 -9.9640 2.00000 78 -9.9599 2.00000 79 -9.7469 2.00000 80 -9.7315 2.00000 81 -9.6812 2.00000 82 -9.5764 2.00000 83 -9.5378 2.00000 84 -9.4382 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20.55905 -0.001484 -0.000808 -0.004571 4.58615 8.16033 21.56111 0.009455 -0.000813 0.005172 1.91793 6.10454 19.97091 -0.005048 -0.002202 0.000010 1.83533 1.96047 21.69642 -0.000545 0.008119 0.006399 5.52317 1.15424 19.97091 -0.005048 -0.002202 0.000010 5.44057 6.91077 21.69642 -0.000545 0.008119 0.006399 2.69403 5.67664 23.45550 0.001393 0.009816 -0.006472 2.47071 3.16444 18.90009 0.008044 0.001067 -0.002157 6.29927 0.72634 23.45550 0.001393 0.009816 -0.006472 6.07594 8.11474 18.90009 0.008044 0.001067 -0.002157 -0.02280 -0.49228 23.86446 -0.011081 -0.004972 0.002401 0.47604 7.98357 18.91427 -0.014433 0.007917 0.006609 3.58244 4.45802 23.86446 -0.011081 -0.004972 0.002401 4.08128 3.03328 18.91427 -0.014433 0.007917 0.006609 ----------------------------------------------------------------------------------- total drift: 0.046401 0.040814 0.042820 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7856483604 eV energy without entropy= -504.7856483552 energy(sigma->0) = -504.78564836 d Force = 0.2036276E-03[ 0.175E-03, 0.233E-03] d Energy = 0.2023703E-03 0.126E-05 d Force =-0.2358046E+01[-0.236E+01,-0.236E+01] d Ewald =-0.2358046E+01-0.124E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000202 1 .order -0.000204 -0.000233 -0.000175 (g-gl).g = 0.106E-02 g.g = 0.127E-02 gl.gl = 0.875E-03 g(Force) = 0.127E-02 g(Stress)= 0.000E+00 ortho =-0.249E-04 gamma = 1.21545 trial = 0.18701 opt step = 0.74802 (harmonic = 0.75201) maximal distance =0.00298221 next E = -504.785914 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2193115E-03 (-0.2276466E-01) number of electron 320.0000003 magnetization augmentation part 24.2907202 magnetization free energy = -0.499474532938E+03 energy without entropy= -0.499474532932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4463697E-03 (-0.5016574E-03) number of electron 320.0000003 magnetization augmentation part 24.2905607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 1.0883 free energy = -0.499474979308E+03 energy without entropy= -0.499474979302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3374903E-04 (-0.1163438E-04) number of electron 320.0000003 magnetization augmentation part 24.2906058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 0.9867 1.8649 free energy = -0.499474945559E+03 energy without entropy= -0.499474945553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1010772E-05 (-0.8612580E-05) number of electron 320.0000003 magnetization augmentation part 24.2906058 magnetization free energy = -0.499474944548E+03 energy without entropy= -0.499474944542E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6338 2 -41.6338 3 -44.6015 4 -44.6015 5-100.0742 6 -96.0163 7-100.0742 8 -96.0163 9 -79.8387 10 -75.6829 11 -79.8387 12 -75.6829 13 -80.1702 14 -75.2858 15 -80.1702 16 -75.2858 17 -79.4073 18 -76.1614 19 -79.4073 20 -76.1614 21 -79.7628 22 -75.9211 23 -79.7628 24 -75.9211 25 -78.5483 26 -77.0758 27 -78.5483 28 -77.0758 29 -78.4276 30 -76.6315 31 -78.4276 32 -76.6315 33 -77.5439 34 -77.2893 35 -77.5439 36 -77.2893 37 -80.7426 38 -80.7458 39 -80.7426 40 -80.7458 41 -80.7061 42 -80.5468 43 -80.7061 44 -80.5468 45 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-0.008134 4.58599 8.16020 21.56139 -0.001418 0.003812 -0.001047 1.91742 6.10463 19.97035 -0.007948 -0.012936 0.009757 1.83516 1.96087 21.69723 0.000041 -0.006573 0.002024 5.52266 1.15433 19.97035 -0.007948 -0.012936 0.009757 5.44039 6.91117 21.69723 0.000041 -0.006573 0.002024 2.69445 5.67887 23.45413 0.014960 -0.000826 -0.012583 2.47085 3.16536 18.89915 -0.015475 -0.003681 -0.012146 6.29969 0.72858 23.45413 0.014960 -0.000826 -0.012583 6.07608 8.11566 18.89915 -0.015475 -0.003681 -0.012146 -0.02691 -0.49310 23.86437 -0.010869 -0.003685 0.001689 0.47538 7.98403 18.91375 -0.018592 0.010609 0.010354 3.57832 4.45720 23.86437 -0.010869 -0.003685 0.001689 4.08062 3.03373 18.91375 -0.018592 0.010609 0.010354 ----------------------------------------------------------------------------------- total drift: 0.058590 0.060040 0.040635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7858866677 eV energy without entropy= -504.7858866618 energy(sigma->0) = -504.78588666 d Force = 0.1957221E-03[-0.133E-03, 0.524E-03] d Energy = 0.2383073E-03-0.426E-04 d Force =-0.7072516E+01[-0.707E+01,-0.707E+01] d Ewald =-0.7072517E+01 0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8548871E-04 (-0.1340382E-02) number of electron 320.0000003 magnetization augmentation part 24.2908420 magnetization free energy = -0.499475031048E+03 energy without entropy= -0.499475031041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2890871E-04 (-0.3236490E-04) number of electron 320.0000003 magnetization augmentation part 24.2907772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 0.9583 free energy = -0.499475059956E+03 energy without entropy= -0.499475059950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1623393E-05 (-0.1029254E-05) number of electron 320.0000003 magnetization augmentation part 24.2907772 magnetization free energy = -0.499475058333E+03 energy without entropy= -0.499475058326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6342 2 -41.6342 3 -44.6018 4 -44.6018 5-100.0744 6 -96.0160 7-100.0744 8 -96.0160 9 -79.8389 10 -75.6803 11 -79.8389 12 -75.6803 13 -80.1705 14 -75.2843 15 -80.1705 16 -75.2843 17 -79.4082 18 -76.1623 19 -79.4082 20 -76.1623 21 -79.7616 22 -75.9236 23 -79.7616 24 -75.9236 25 -78.5492 26 -77.0765 27 -78.5492 28 -77.0765 29 -78.4296 30 -76.6310 31 -78.4296 32 -76.6310 33 -77.5439 34 -77.2906 35 -77.5439 36 -77.2906 37 -80.7425 38 -80.7453 39 -80.7425 40 -80.7453 41 -80.7049 42 -80.5482 43 -80.7049 44 -80.5482 45 -81.6595 46 -79.8926 47 -81.6595 48 -79.8926 49 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-.249E+02 0.207E+01 -.632E+01 0.270E+01 0.385E+01 -.774E-04 -.161E-03 -.962E-04 ----------------------------------------------------------------------------------------------- -.275E+01 0.447E+02 0.145E+03 -.142E-13 -.238E-12 -.452E-11 0.284E+01 -.447E+02 -.145E+03 -.242E-01 0.818E-02 0.466E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19915 -0.12530 15.12750 -0.011255 -0.004704 0.001906 3.40609 4.82500 15.12750 -0.011255 -0.004704 0.001906 6.93044 9.13774 21.22890 -0.008932 0.001485 -0.012737 3.32520 4.18745 21.22890 -0.008932 0.001485 -0.012737 3.23604 8.19152 19.01250 0.048974 -0.005759 0.010755 3.84078 1.51680 12.62346 0.003217 0.006298 0.003359 6.84128 3.24123 19.01250 0.048974 -0.005759 0.010755 0.23555 6.46709 12.62346 0.003217 0.006298 0.003359 0.87337 2.44781 18.79181 -0.027601 0.017421 0.003437 6.35135 7.40971 12.30963 0.002318 0.008404 -0.000288 4.47860 7.39810 18.79181 -0.027601 0.017421 0.003437 2.74611 2.45942 12.30963 0.002318 0.008404 -0.000288 3.31826 8.73881 20.48491 -0.010295 -0.005112 -0.015647 3.92075 0.36432 11.76164 0.003732 -0.006298 -0.004618 6.92350 3.78852 20.48491 -0.010295 -0.005112 -0.015647 0.31551 5.31462 11.76164 0.003732 -0.006298 -0.004618 3.11049 9.33874 18.14287 -0.000651 0.002913 0.003919 3.59488 0.99230 14.09196 0.011867 -0.001966 0.004454 6.71573 4.38845 18.14287 -0.000651 0.002913 0.003919 -0.01035 5.94259 14.09196 0.011867 -0.001966 0.004454 2.07033 7.27836 18.95684 -0.024102 -0.011134 -0.004092 5.14480 2.28028 12.70257 0.003040 -0.001112 0.004112 5.67556 2.32806 18.95684 -0.024102 -0.011134 -0.004092 1.53957 7.23057 12.70257 0.003040 -0.001112 0.004112 1.15625 0.62337 16.55045 -0.000241 -0.003101 0.006772 5.43694 8.79196 14.21425 0.015901 -0.018469 -0.027577 4.76149 5.57366 16.55045 -0.000241 -0.003101 0.006772 1.83170 3.84166 14.21425 0.015901 -0.018469 -0.027577 1.87110 5.15452 16.63749 0.031079 0.033781 0.016886 4.89558 4.62427 13.84708 -0.008193 -0.014318 -0.007032 5.47634 0.20422 16.63749 0.031079 0.033781 0.016886 1.29035 9.57456 13.84708 -0.008193 -0.014318 -0.007032 0.54451 7.72746 15.86435 -0.011500 -0.003075 -0.002014 6.71155 1.89806 14.65386 0.019552 -0.000736 0.016691 4.14975 2.77716 15.86435 -0.011500 -0.003075 -0.002014 3.10631 6.84835 14.65386 0.019552 -0.000736 0.016691 1.25611 0.58275 20.65775 0.001091 -0.006773 -0.000407 1.23621 7.88982 22.00249 0.006029 0.013214 -0.000936 4.86135 5.53305 20.65775 0.001091 -0.006773 -0.000407 4.84145 2.93953 22.00249 0.006029 0.013214 -0.000936 1.74916 5.50608 20.78130 0.016773 0.017241 -0.009447 1.83070 2.91075 21.98080 -0.003165 0.003448 0.007036 5.35439 0.55578 20.78130 0.016773 0.017241 -0.009447 5.43594 7.86105 21.98080 -0.003165 0.003448 0.007036 3.42773 5.11146 23.16048 -0.018894 0.015223 0.014516 3.29262 3.37768 19.40052 0.025912 -0.001603 -0.000330 7.03297 0.16117 23.16048 -0.018894 0.015223 0.014516 6.89786 8.32797 19.40052 0.025912 -0.001603 -0.000330 0.94393 1.34205 17.17203 -0.005951 0.007523 -0.001640 5.76987 8.25874 13.37758 -0.004482 0.011580 0.022813 4.54917 6.29234 17.17203 -0.005951 0.007523 -0.001640 2.16464 3.30845 13.37758 -0.004482 0.011580 0.022813 1.86722 0.10124 16.97006 0.000735 -0.002207 -0.001004 4.75271 9.44814 13.91743 0.003004 -0.003002 0.001264 5.47245 5.05153 16.97006 0.000735 -0.002207 -0.001004 1.14747 4.49785 13.91743 0.003004 -0.003002 0.001264 1.16104 4.58381 16.29009 -0.035169 -0.036747 -0.016924 5.75250 5.13838 13.89427 0.020605 0.009660 0.001439 4.76627 9.53410 16.29009 -0.035169 -0.036747 -0.016924 2.14727 0.18808 13.89427 0.020605 0.009660 0.001439 1.49145 6.06200 16.54884 0.007543 -0.008991 0.006265 5.00194 3.85205 13.21763 0.002215 0.006146 0.005479 5.09669 1.11171 16.54884 0.007543 -0.008991 0.006265 1.39671 8.80234 13.21763 0.002215 0.006146 0.005479 1.44787 7.87015 15.49571 0.017590 0.003152 -0.002344 6.11341 2.00176 13.80621 -0.002094 0.002079 -0.012875 5.05311 2.91986 15.49571 0.017590 0.003152 -0.002344 2.50817 6.95205 13.80621 -0.002094 0.002079 -0.012875 0.18884 7.03695 15.16792 -0.002663 0.008104 0.005204 0.33304 2.38093 14.44790 -0.007587 -0.001905 0.001552 3.79407 2.08665 15.16792 -0.002663 0.008104 0.005204 3.93828 7.33122 14.44790 -0.007587 -0.001905 0.001552 1.09894 1.17807 19.86126 -0.003276 0.001678 -0.006916 1.19946 6.95087 21.67757 0.002475 -0.006269 -0.005924 4.70418 6.12837 19.86126 -0.003276 0.001678 -0.006916 4.80469 2.00057 21.67757 0.002475 -0.006269 -0.005924 2.07721 0.05539 20.45755 -0.000441 -0.000578 0.001205 2.07889 8.20058 21.56482 -0.009521 -0.005674 0.009067 5.68245 5.00569 20.45755 -0.000441 -0.000578 0.001205 5.68412 3.25029 21.56482 -0.009521 -0.005674 0.009067 0.94069 4.96136 20.55843 -0.009055 -0.007401 -0.007918 0.98071 3.20988 21.56146 -0.003815 0.004853 -0.002311 4.54593 0.01106 20.55843 -0.009055 -0.007401 -0.007918 4.58595 8.16018 21.56146 -0.003815 0.004853 -0.002311 1.91727 6.10460 19.97025 -0.007705 -0.012376 0.008109 1.83511 1.96095 21.69744 0.000016 -0.008938 0.001213 5.52250 1.15431 19.97025 -0.007705 -0.012376 0.008109 5.44035 6.91124 21.69744 0.000016 -0.008938 0.001213 2.69461 5.67943 23.45374 0.012658 0.000772 -0.011533 2.47083 3.16558 18.89887 -0.015218 -0.003231 -0.011108 6.29985 0.72914 23.45374 0.012658 0.000772 -0.011533 6.07607 8.11587 18.89887 -0.015218 -0.003231 -0.011108 -0.02799 -0.49332 23.86436 -0.011303 -0.002158 0.000671 0.47515 7.98418 18.91366 -0.013215 0.008663 0.007497 3.57725 4.45698 23.86436 -0.011303 -0.002158 0.000671 4.08039 3.03388 18.91366 -0.013215 0.008663 0.007497 ----------------------------------------------------------------------------------- total drift: 0.062610 0.053371 0.041516 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7860374120 eV energy without entropy= -504.7860374056 energy(sigma->0) = -504.78603741 d Force = 0.1394785E-03[ 0.140E-03, 0.139E-03] d Energy = 0.1507443E-03-0.113E-04 d Force =-0.1712945E+01[-0.171E+01,-0.171E+01] d Ewald =-0.1712945E+01-0.997E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000151 1 .order -0.000139 -0.000139 -0.000140 (g-gl).g = 0.259E-02 g.g = 0.248E-02 gl.gl = 0.127E-02 g(Force) = 0.248E-02 g(Stress)= 0.000E+00 ortho =-0.237E-03 gamma = 2.03077 trial = 0.06959 opt step = 0.27835 (harmonic = 0.27835) maximal distance =0.00224251 next E = -504.786445 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3257490E-05 (-0.1184790E-01) number of electron 320.0000002 magnetization augmentation part 24.2915475 magnetization free energy = -0.499475063214E+03 energy without entropy= -0.499475063206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2231294E-03 (-0.2556158E-03) number of electron 320.0000002 magnetization augmentation part 24.2913971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 1.0032 free energy = -0.499475286343E+03 energy without entropy= -0.499475286336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1160238E-04 (-0.6223330E-05) number of electron 320.0000002 magnetization augmentation part 24.2914854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 0.9750 1.9502 free energy = -0.499475274741E+03 energy without entropy= -0.499475274733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2864217E-06 (-0.5349497E-05) number of electron 320.0000002 magnetization augmentation part 24.2914854 magnetization free energy = -0.499475274454E+03 energy without entropy= 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----------------------------------------------------------------------------------------------- -.275E+01 0.447E+02 0.145E+03 -.284E-12 -.888E-13 -.596E-12 0.276E+01 -.447E+02 -.145E+03 0.385E-01 0.384E-02 0.662E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19835 -0.12552 15.12809 -0.013223 -0.006663 -0.003742 3.40689 4.82477 15.12809 -0.013223 -0.006663 -0.003742 6.93044 9.13802 21.22899 -0.011470 -0.000270 -0.016388 3.32520 4.18772 21.22899 -0.011470 -0.000270 -0.016388 3.23596 8.19181 19.01236 0.028121 -0.016052 0.023555 3.84143 1.51696 12.62383 0.008622 -0.008968 -0.023911 6.84120 3.24152 19.01236 0.028121 -0.016052 0.023555 0.23620 6.46725 12.62383 0.008622 -0.008968 -0.023911 0.87289 2.44819 18.79164 -0.011091 0.012225 0.003718 6.35205 7.40982 12.30989 0.002686 0.003175 -0.000854 4.47812 7.39849 18.79164 -0.011091 0.012225 0.003718 2.74682 2.45953 12.30989 0.002686 0.003175 -0.000854 3.31756 8.73864 20.48512 -0.004851 -0.003496 -0.017885 3.92154 0.36428 11.76153 -0.000891 0.013001 0.014598 6.92279 3.78835 20.48512 -0.004851 -0.003496 -0.017885 0.31631 5.31458 11.76153 -0.000891 0.013001 0.014598 3.10990 9.33900 18.14324 0.003648 0.017767 -0.008258 3.59540 0.99263 14.09206 0.013954 -0.004845 0.010840 6.71513 4.38870 18.14324 0.003648 0.017767 -0.008258 -0.00983 5.94293 14.09206 0.013954 -0.004845 0.010840 2.07036 7.27858 18.95645 -0.026955 -0.013179 -0.004046 5.14573 2.28024 12.70254 -0.002333 -0.000598 0.008598 5.67559 2.32829 18.95645 -0.026955 -0.013179 -0.004046 1.54050 7.23053 12.70254 -0.002333 -0.000598 0.008598 1.15610 0.62374 16.55056 -0.002246 0.001838 0.008739 5.43747 8.79163 14.21413 0.012274 -0.010885 -0.008304 4.76133 5.57403 16.55056 -0.002246 0.001838 0.008739 1.83223 3.84133 14.21413 0.012274 -0.010885 -0.008304 1.87135 5.15367 16.63785 0.021228 0.015630 0.015065 4.89645 4.62458 13.84723 -0.019436 -0.016313 -0.005039 5.47658 0.20338 16.63785 0.021228 0.015630 0.015065 1.29122 9.57488 13.84723 -0.019436 -0.016313 -0.005039 0.54491 7.72766 15.86424 -0.007715 -0.002611 -0.001747 6.71149 1.89773 14.65448 0.016129 -0.001480 0.010698 4.15014 2.77737 15.86424 -0.007715 -0.002611 -0.001747 3.10626 6.84802 14.65448 0.016129 -0.001480 0.010698 1.25558 0.58225 20.65758 0.005764 0.005981 -0.004275 1.23589 7.88957 22.00223 0.010751 0.014019 -0.001345 4.86082 5.53254 20.65758 0.005764 0.005981 -0.004275 4.84112 2.93927 22.00223 0.010751 0.014019 -0.001345 1.74887 5.50573 20.78061 0.012442 0.013080 -0.005565 1.83038 2.91088 21.98095 0.005804 0.007521 0.013392 5.35411 0.55543 20.78061 0.012442 0.013080 -0.005565 5.43562 7.86117 21.98095 0.005804 0.007521 0.013392 3.42732 5.11169 23.16050 -0.011157 0.005952 0.013980 3.29240 3.37785 19.40022 0.008551 0.002538 0.007486 7.03255 0.16139 23.16050 -0.011157 0.005952 0.013980 6.89763 8.32814 19.40022 0.008551 0.002538 0.007486 0.94368 1.34259 17.17203 -0.004661 0.004219 -0.003916 5.77026 8.25873 13.37805 -0.000567 0.005136 0.010776 4.54891 6.29289 17.17203 -0.004661 0.004219 -0.003916 2.16503 3.30844 13.37805 -0.000567 0.005136 0.010776 1.86738 0.10206 16.96987 0.005079 -0.005412 0.002166 4.75329 9.44768 13.91742 0.000588 -0.000062 -0.001608 5.47262 5.05236 16.96987 0.005079 -0.005412 0.002166 1.14806 4.49739 13.91742 0.000588 -0.000062 -0.001608 1.16118 4.58300 16.28982 -0.024880 -0.030860 -0.012831 5.75326 5.13873 13.89452 0.022474 0.009622 0.000149 4.76641 9.53329 16.28982 -0.024880 -0.030860 -0.012831 2.14803 0.18844 13.89452 0.022474 0.009622 0.000149 1.49153 6.06076 16.54935 0.005013 0.003905 0.005942 5.00262 3.85236 13.21789 0.004201 0.004922 0.003487 5.09676 1.11046 16.54935 0.005013 0.003905 0.005942 1.39739 8.80265 13.21789 0.004201 0.004922 0.003487 1.44865 7.86942 15.49595 0.015670 0.003664 -0.000387 6.11336 2.00144 13.80647 -0.000308 0.002232 -0.011386 5.05388 2.91913 15.49595 0.015670 0.003664 -0.000387 2.50812 6.95174 13.80647 -0.000308 0.002232 -0.011386 0.18932 7.03717 15.16781 -0.004118 0.007508 0.005244 0.33308 2.38016 14.44836 -0.004620 0.000489 0.000480 3.79456 2.08687 15.16781 -0.004118 0.007508 0.005244 3.93832 7.33046 14.44836 -0.004620 0.000489 0.000480 1.09881 1.17823 19.86131 -0.002783 -0.003832 -0.001654 1.19865 6.95067 21.67718 0.005027 -0.004310 -0.006373 4.70405 6.12853 19.86131 -0.002783 -0.003832 -0.001654 4.80388 2.00038 21.67718 0.005027 -0.004310 -0.006373 2.07707 0.05527 20.45765 -0.002279 -0.000479 0.001141 2.07870 8.20048 21.56455 -0.014020 -0.009556 0.009987 5.68230 5.00557 20.45765 -0.002279 -0.000479 0.001141 5.68394 3.25019 21.56455 -0.014020 -0.009556 0.009987 0.94009 4.96109 20.55799 -0.003731 -0.004630 -0.006579 0.98058 3.20983 21.56166 -0.011800 0.008104 -0.006472 4.54532 0.01079 20.55799 -0.003731 -0.004630 -0.006579 4.58581 8.16012 21.56166 -0.011800 0.008104 -0.006472 1.91680 6.10454 19.96993 -0.006309 -0.010502 0.003789 1.83498 1.96118 21.69806 0.000341 -0.016658 -0.001111 5.52204 1.15425 19.96993 -0.006309 -0.010502 0.003789 5.44022 6.91148 21.69806 0.000341 -0.016658 -0.001111 2.69508 5.68112 23.45258 0.005761 0.005883 -0.008221 2.47079 3.16624 18.89803 -0.014088 -0.001960 -0.008151 6.30032 0.73082 23.45258 0.005761 0.005883 -0.008221 6.07602 8.11653 18.89803 -0.014088 -0.001960 -0.008151 -0.03121 -0.49397 23.86431 -0.012608 0.002671 -0.002768 0.47447 7.98463 18.91338 0.004012 0.002537 -0.001015 3.57403 4.45632 23.86431 -0.012608 0.002671 -0.002768 4.07970 3.03433 18.91338 0.004012 0.002537 -0.001015 ----------------------------------------------------------------------------------- total drift: 0.046753 0.051834 0.043733 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7863644442 eV energy without entropy= -504.7863644363 energy(sigma->0) = -504.78636444 d Force = 0.2980124E-03[ 0.178E-03, 0.419E-03] d Energy = 0.3270322E-03-0.290E-04 d Force =-0.5137294E+01[-0.514E+01,-0.514E+01] d Ewald =-0.5137294E+01-0.598E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1035178E-02 (-0.4772479E-01) number of electron 320.0000001 magnetization augmentation part 24.2929153 magnetization free energy = -0.499474239563E+03 energy without entropy= -0.499474239553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9322622E-03 (-0.1057708E-02) number of electron 320.0000001 magnetization augmentation part 24.2926580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 0.9821 free energy = -0.499475171825E+03 energy without entropy= -0.499475171814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5593313E-04 (-0.2570121E-04) number of electron 320.0000001 magnetization augmentation part 24.2928029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 0.9627 1.9334 free energy = -0.499475115892E+03 energy without entropy= -0.499475115881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2696339E-05 (-0.2203235E-04) number of electron 320.0000001 magnetization augmentation part 24.2928925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.1770 0.9615 0.9615 free energy = -0.499475113195E+03 energy without entropy= -0.499475113184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2603694E-05 (-0.5011365E-05) number of electron 320.0000001 magnetization augmentation part 24.2928925 magnetization free energy = -0.499475110592E+03 energy without entropy= -0.499475110580E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6382 2 -41.6382 3 -44.6055 4 -44.6055 5-100.0735 6 -96.0144 7-100.0735 8 -96.0144 9 -79.8464 10 -75.6766 11 -79.8464 12 -75.6766 13 -80.1703 14 -75.2724 15 -80.1703 16 -75.2724 17 -79.4137 18 -76.1704 19 -79.4137 20 -76.1704 21 -79.7510 22 -75.9227 23 -79.7510 24 -75.9227 25 -78.5584 26 -77.0832 27 -78.5584 28 -77.0832 29 -78.4391 30 -76.6321 31 -78.4391 32 -76.6321 33 -77.5470 34 -77.2923 35 -77.5470 36 -77.2923 37 -80.7441 38 -80.7463 39 -80.7441 40 -80.7463 41 -80.7049 42 -80.5590 43 -80.7049 44 -80.5590 45 -81.6640 46 -79.8968 47 -81.6640 48 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-.582E+01 0.398E+02 -.250E+02 0.189E+01 -.636E+01 0.271E+01 0.388E+01 -.127E-03 0.663E-04 -.296E-03 ----------------------------------------------------------------------------------------------- -.262E+01 0.447E+02 0.145E+03 0.419E-12 0.163E-12 -.639E-11 0.269E+01 -.446E+02 -.145E+03 -.683E-02 -.774E-03 0.758E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19675 -0.12597 15.12925 -0.016410 -0.011612 -0.013027 3.40849 4.82433 15.12925 -0.016410 -0.011612 -0.013027 6.93044 9.13857 21.22917 -0.015647 -0.004951 -0.024985 3.32520 4.18828 21.22917 -0.015647 -0.004951 -0.024985 3.23580 8.19239 19.01207 -0.012452 -0.035635 0.048588 3.84273 1.51727 12.62458 0.015573 -0.039815 -0.078189 6.84103 3.24210 19.01207 -0.012452 -0.035635 0.048588 0.23750 6.46756 12.62458 0.015573 -0.039815 -0.078189 0.87193 2.44896 18.79128 0.021010 0.004383 0.004164 6.35347 7.41004 12.31041 0.009697 -0.002694 -0.002103 4.47716 7.39925 18.79128 0.021010 0.004383 0.004164 2.74823 2.45975 12.31041 0.009697 -0.002694 -0.002103 3.31614 8.73831 20.48553 0.005770 -0.000794 -0.022023 3.92313 0.36420 11.76130 -0.004170 0.048179 0.047746 6.92138 3.78802 20.48553 0.005770 -0.000794 -0.022023 0.31790 5.31449 11.76130 -0.004170 0.048179 0.047746 3.10871 9.33950 18.14399 0.010604 0.046321 -0.027387 3.59645 0.99329 14.09226 0.016100 -0.007799 0.021867 6.71394 4.38920 18.14399 0.010604 0.046321 -0.027387 -0.00879 5.94359 14.09226 0.016100 -0.007799 0.021867 2.07042 7.27904 18.95566 -0.033567 -0.016148 -0.002905 5.14758 2.28016 12.70249 -0.002015 0.002537 0.016365 5.67565 2.32874 18.95566 -0.033567 -0.016148 -0.002905 1.54235 7.23045 12.70249 -0.002015 0.002537 0.016365 1.15579 0.62448 16.55078 -0.008565 0.016578 0.011101 5.43853 8.79096 14.21389 0.010286 0.001739 0.027415 4.76102 5.57478 16.55078 -0.008565 0.016578 0.011101 1.83330 3.84067 14.21389 0.010286 0.001739 0.027415 1.87184 5.15199 16.63856 0.006421 -0.025813 0.007789 4.89819 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0.011291 0.004888 0.003703 2.50802 6.95111 13.80701 0.003015 0.002715 -0.007928 0.19030 7.03760 15.16760 -0.007435 0.006368 0.005325 0.33317 2.37863 14.44928 0.000701 0.005137 -0.001439 3.79553 2.08731 15.16760 -0.007435 0.006368 0.005325 3.93840 7.32892 14.44928 0.000701 0.005137 -0.001439 1.09856 1.17856 19.86141 -0.002569 -0.014544 0.008801 1.19702 6.95029 21.67640 0.009706 -0.000313 -0.007463 4.70380 6.12886 19.86141 -0.002569 -0.014544 0.008801 4.80226 1.99999 21.67640 0.009706 -0.000313 -0.007463 2.07678 0.05503 20.45783 -0.006663 -0.000227 0.001071 2.07834 8.20028 21.56401 -0.023321 -0.017144 0.011623 5.68202 5.00533 20.45783 -0.006663 -0.000227 0.001071 5.68357 3.24999 21.56401 -0.023321 -0.017144 0.011623 0.93888 4.96055 20.55712 0.006226 0.000871 -0.004207 0.98030 3.20971 21.56207 -0.027672 0.014674 -0.014473 4.54411 0.01025 20.55712 0.006226 0.000871 -0.004207 4.58554 8.16000 21.56207 -0.027672 0.014674 -0.014473 1.91587 6.10441 19.96929 -0.004034 -0.006511 -0.005128 1.83472 1.96165 21.69932 0.000571 -0.031387 -0.005597 5.52111 1.15412 19.96929 -0.004034 -0.006511 -0.005128 5.43996 6.91194 21.69932 0.000571 -0.031387 -0.005597 2.69602 5.68448 23.45025 -0.007711 0.015829 -0.001652 2.47069 3.16755 18.89636 -0.012647 0.000496 -0.002423 6.30126 0.73418 23.45025 -0.007711 0.015829 -0.001652 6.07593 8.11784 18.89636 -0.012647 0.000496 -0.002423 -0.03764 -0.49528 23.86421 -0.015447 0.012930 -0.010113 0.47310 7.98553 18.91281 0.037591 -0.009428 -0.018057 3.56759 4.45501 23.86421 -0.015447 0.012930 -0.010113 4.07834 3.03524 18.91281 0.037591 -0.009428 -0.018057 ----------------------------------------------------------------------------------- total drift: 0.062523 0.029307 0.038808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7864225731 eV energy without entropy= -504.7864225610 energy(sigma->0) = -504.78642257 d Force = 0.1330123E-04[-0.328E-03, 0.355E-03] d Energy = 0.5812893E-04-0.448E-04 d Force =-0.1026766E+02[-0.103E+02,-0.103E+02] d Ewald =-0.1026766E+02-0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1792230E-04 (-0.1101020E-01) number of electron 320.0000002 magnetization augmentation part 24.2921762 magnetization free energy = -0.499475095273E+03 energy without entropy= -0.499475095262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2107116E-03 (-0.2384556E-03) number of electron 320.0000002 magnetization augmentation part 24.2923565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.9718 free energy = -0.499475305985E+03 energy without entropy= -0.499475305973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1068430E-04 (-0.5777883E-05) number of electron 320.0000002 magnetization augmentation part 24.2922373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 0.9851 1.8872 free energy = -0.499475295300E+03 energy without entropy= -0.499475295289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1064345E-05 (-0.5140510E-05) number of electron 320.0000002 magnetization augmentation part 24.2922373 magnetization free energy = -0.499475296365E+03 energy without entropy= -0.499475296353E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6381 2 -41.6381 3 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87 -43.4555 88 -44.0442 89 -45.5297 90 -43.2885 91 -45.5297 92 -43.2885 93 -45.4783 94 -43.2495 95 -45.4783 96 -43.2495 E-fermi : -1.7108 XC(G=0): -4.2309 alpha+bet : -3.1374 Fermi energy: -1.7107972905 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5244 2.00000 2 -28.5066 2.00000 3 -26.3675 2.00000 4 -26.3585 2.00000 5 -25.7211 2.00000 6 -25.6243 2.00000 7 -25.5174 2.00000 8 -25.4380 2.00000 9 -25.4169 2.00000 10 -25.1867 2.00000 11 -25.0621 2.00000 12 -25.0162 2.00000 13 -24.6209 2.00000 14 -24.6144 2.00000 15 -24.4237 2.00000 16 -24.4016 2.00000 17 -24.3829 2.00000 18 -24.3644 2.00000 19 -24.3279 2.00000 20 -24.3147 2.00000 21 -24.1366 2.00000 22 -24.0322 2.00000 23 -23.3236 2.00000 24 -23.2995 2.00000 25 -23.1687 2.00000 26 -23.1661 2.00000 27 -22.1722 2.00000 28 -22.1720 2.00000 29 -21.8219 2.00000 30 -21.8156 2.00000 31 -21.6140 2.00000 32 -21.5316 2.00000 33 -21.2951 2.00000 34 -21.1872 2.00000 35 -20.3554 2.00000 36 -20.2932 2.00000 37 -20.2709 2.00000 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6265.70814 42.17279 -39.42543 -28.42552 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73332 -6.49037 -5.85756 0.08158 -0.09989 -0.01475 ------------------------------------------------------------------------------------- Total 3.27071 0.84110 -3.18040 0.62137 0.06967 -0.78794 in kB 2.82328 0.72604 -2.74533 0.53637 0.06014 -0.68015 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.015032 -0.009703 -0.009897 3.40772 4.82454 15.12869 -0.015032 -0.009703 -0.009897 6.93044 9.13831 21.22908 -0.013561 -0.002035 -0.020522 3.32520 4.18801 21.22908 -0.013561 -0.002035 -0.020522 3.23588 8.19212 19.01221 0.006354 -0.027005 0.037004 3.84211 1.51712 12.62422 0.012410 -0.024713 -0.054080 6.84111 3.24182 19.01221 0.006354 -0.027005 0.037004 0.23687 6.46741 12.62422 0.012410 -0.024713 -0.054080 0.87239 2.44859 18.79145 0.004145 0.008811 0.002773 6.35279 7.40994 12.31016 0.009951 0.001182 0.001968 4.47762 7.39888 18.79145 0.004145 0.008811 0.002773 2.74755 2.45964 12.31016 0.009951 0.001182 0.001968 3.31682 8.73847 20.48533 -0.000471 -0.001664 -0.019889 3.92237 0.36424 11.76141 -0.000325 0.031921 0.031369 6.92206 3.78818 20.48533 -0.000471 -0.001664 -0.019889 0.31713 5.31453 11.76141 -0.000325 0.031921 0.031369 3.10928 9.33926 18.14363 0.004087 0.033446 -0.017196 3.59594 0.99297 14.09216 0.019635 -0.004085 0.018151 6.71451 4.38896 18.14363 0.004087 0.033446 -0.017196 -0.00929 5.94327 14.09216 0.019635 -0.004085 0.018151 2.07039 7.27882 18.95604 -0.030760 -0.013593 -0.003688 5.14669 2.28020 12.70252 0.005632 -0.001651 0.012680 5.67562 2.32852 18.95604 -0.030760 -0.013593 -0.003688 1.54146 7.23049 12.70252 0.005632 -0.001651 0.012680 1.15594 0.62413 16.55068 -0.005994 0.011151 0.011235 5.43802 8.79128 14.21401 0.012309 -0.005579 0.010195 4.76117 5.57442 16.55068 -0.005994 0.011151 0.011235 1.83279 3.84099 14.21401 0.012309 -0.005579 0.010195 1.87160 5.15280 16.63822 0.013630 -0.006608 0.012574 4.89736 4.62491 13.84738 -0.023335 -0.013877 0.001639 5.47684 0.20250 16.63822 0.013630 -0.006608 0.012574 1.29212 9.57521 13.84738 -0.023335 -0.013877 0.001639 0.54532 7.72788 15.86411 -0.004490 0.000664 -0.001719 6.71143 1.89739 14.65512 0.008613 -0.007242 0.012020 4.15055 2.77758 15.86411 -0.004490 0.000664 -0.001719 3.10619 6.84768 14.65512 0.008613 -0.007242 0.012020 1.25503 0.58173 20.65740 0.005013 0.011531 -0.010275 1.23555 7.88930 22.00197 0.010110 0.014147 -0.001746 4.86026 5.53202 20.65740 0.005013 0.011531 -0.010275 4.84079 2.93900 22.00197 0.010110 0.014147 -0.001746 1.74857 5.50536 20.77988 0.004017 0.007438 -0.005688 1.83005 2.91101 21.98111 0.012740 0.012746 0.019299 5.35381 0.55507 20.77988 0.004017 0.007438 -0.005688 5.43529 7.86130 21.98111 0.012740 0.012746 0.019299 3.42689 5.11192 23.16052 -0.004627 -0.003705 0.013660 3.29217 3.37803 19.39991 -0.010735 0.009047 0.013066 7.03212 0.16163 23.16052 -0.004627 -0.003705 0.013660 6.89740 8.32832 19.39991 -0.010735 0.009047 0.013066 0.94341 1.34316 17.17203 -0.003902 0.000684 -0.006488 5.77067 8.25872 13.37853 0.003964 -0.002139 -0.002188 4.54864 6.29346 17.17203 -0.003902 0.000684 -0.006488 2.16543 3.30842 13.37853 0.003964 -0.002139 -0.002188 1.86755 0.10292 16.96968 0.009137 -0.008414 0.005592 4.75390 9.44721 13.91742 -0.001884 0.002872 -0.004737 5.47279 5.05321 16.96968 0.009137 -0.008414 0.005592 1.14866 4.49691 13.91742 -0.001884 0.002872 -0.004737 1.16132 4.58215 16.28954 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21.67678 0.007153 -0.002618 -0.007167 2.07692 0.05515 20.45774 -0.004757 -0.000550 0.001117 2.07852 8.20038 21.56427 -0.018924 -0.013527 0.010640 5.68216 5.00544 20.45774 -0.004757 -0.000550 0.001117 5.68375 3.25008 21.56427 -0.018924 -0.013527 0.010640 0.93946 4.96081 20.55754 0.001173 -0.001809 -0.005588 0.98044 3.20976 21.56188 -0.020016 0.011451 -0.010526 4.54469 0.01051 20.55754 0.001173 -0.001809 -0.005588 4.58567 8.16006 21.56188 -0.020016 0.011451 -0.010526 1.91632 6.10447 19.96959 -0.005329 -0.008530 -0.001192 1.83485 1.96142 21.69872 0.000290 -0.024407 -0.003404 5.52155 1.15418 19.96959 -0.005329 -0.008530 -0.001192 5.44008 6.91172 21.69872 0.000290 -0.024407 -0.003404 2.69557 5.68286 23.45137 -0.001567 0.011523 -0.004830 2.47074 3.16692 18.89717 -0.013441 -0.000584 -0.005209 6.30081 0.73257 23.45137 -0.001567 0.011523 -0.004830 6.07597 8.11721 18.89717 -0.013441 -0.000584 -0.005209 -0.03455 -0.49465 23.86426 -0.015095 0.007584 -0.006252 0.47376 7.98510 18.91308 0.021353 -0.003770 -0.009928 3.57068 4.45564 23.86426 -0.015095 0.007584 -0.006252 4.07899 3.03480 18.91308 0.021353 -0.003770 -0.009928 ----------------------------------------------------------------------------------- total drift: 0.067590 0.045787 0.039508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7865016464 eV energy without entropy= -504.7865016345 energy(sigma->0) = -504.78650164 d Force = 0.3770019E-04[-0.824E-04, 0.158E-03] d Energy = 0.7907328E-04-0.414E-04 d Force = 0.4932837E+01[ 0.493E+01, 0.493E+01] d Ewald = 0.4932837E+01 0.629E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1395070E-03 (-0.3805988E-02) number of electron 320.0000001 magnetization augmentation part 24.2918185 magnetization free energy = -0.499475434807E+03 energy without entropy= -0.499475434797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7603245E-04 (-0.8677018E-04) number of electron 320.0000001 magnetization augmentation part 24.2917687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 1.1322 free energy = -0.499475510840E+03 energy without entropy= -0.499475510829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6257735E-05 (-0.2091489E-05) number of electron 320.0000001 magnetization augmentation part 24.2917687 magnetization free energy = -0.499475504582E+03 energy without entropy= -0.499475504572E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6371 2 -41.6371 3 -44.6052 4 -44.6052 5-100.0744 6 -96.0149 7-100.0744 8 -96.0149 9 -79.8468 10 -75.6768 11 -79.8468 12 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-45.4800 96 -43.2479 E-fermi : -1.7113 XC(G=0): -4.2267 alpha+bet : -3.1374 Fermi energy: -1.7113441494 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5232 2.00000 2 -28.5054 2.00000 3 -26.3685 2.00000 4 -26.3595 2.00000 5 -25.7211 2.00000 6 -25.6247 2.00000 7 -25.5175 2.00000 8 -25.4380 2.00000 9 -25.4170 2.00000 10 -25.1870 2.00000 11 -25.0621 2.00000 12 -25.0163 2.00000 13 -24.6194 2.00000 14 -24.6124 2.00000 15 -24.4244 2.00000 16 -24.4023 2.00000 17 -24.3840 2.00000 18 -24.3645 2.00000 19 -24.3239 2.00000 20 -24.3112 2.00000 21 -24.1377 2.00000 22 -24.0341 2.00000 23 -23.3224 2.00000 24 -23.2984 2.00000 25 -23.1656 2.00000 26 -23.1632 2.00000 27 -22.1709 2.00000 28 -22.1707 2.00000 29 -21.8202 2.00000 30 -21.8139 2.00000 31 -21.6142 2.00000 32 -21.5318 2.00000 33 -21.2932 2.00000 34 -21.1855 2.00000 35 -20.3583 2.00000 36 -20.2985 2.00000 37 -20.2696 2.00000 38 -20.2389 2.00000 39 -20.0971 2.00000 40 -20.0223 2.00000 41 -14.8351 2.00000 42 -14.4405 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0.00000 195 4.1665 0.00000 196 4.2032 0.00000 197 4.2914 0.00000 198 4.4788 0.00000 199 4.5372 0.00000 200 4.6360 0.00000 201 4.7145 0.00000 202 4.9450 0.00000 203 4.9714 0.00000 204 5.0378 0.00000 205 5.1710 0.00000 206 5.2287 0.00000 207 5.2783 0.00000 208 5.3099 0.00000 209 5.3490 0.00000 210 5.3510 0.00000 211 5.4822 0.00000 212 5.4895 0.00000 213 5.5727 0.00000 214 5.6034 0.00000 215 5.6571 0.00000 216 5.6880 0.00000 217 5.7148 0.00000 218 5.7942 0.00000 219 5.8192 0.00000 220 5.8700 0.00000 221 5.8998 0.00000 222 5.9587 0.00000 223 5.9765 0.00000 224 6.0503 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5166 2.00000 2 -28.5077 2.00000 3 -26.3658 2.00000 4 -26.3613 2.00000 5 -25.7022 2.00000 6 -25.6560 2.00000 7 -25.4948 2.00000 8 -25.4567 2.00000 9 -25.3701 2.00000 10 -25.2557 2.00000 11 -25.0553 2.00000 12 -25.0335 2.00000 13 -24.6744 2.00000 14 -24.6621 2.00000 15 -24.4317 2.00000 16 -24.4179 2.00000 17 -24.4174 2.00000 18 -24.4069 2.00000 19 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73413 -6.49116 -5.85804 0.08171 -0.09979 -0.01485 ------------------------------------------------------------------------------------- Total 3.21940 0.81870 -3.14259 0.59086 0.12187 -0.83677 in kB 2.77900 0.70670 -2.71269 0.51003 0.10520 -0.72230 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.009909 3.40801 4.82436 15.12891 -0.014335 -0.009907 -0.009909 6.93033 9.13843 21.22897 -0.013443 -0.002994 -0.020477 3.32510 4.18813 21.22897 -0.013443 -0.002994 -0.020477 3.23588 8.19206 19.01242 -0.013462 -0.007139 0.014805 3.84253 1.51701 12.62400 0.010415 -0.000051 -0.028045 6.84112 3.24176 19.01242 -0.013462 -0.007139 0.014805 0.23729 6.46731 12.62400 0.010415 -0.000051 -0.028045 0.87218 2.44885 18.79138 0.014089 0.003133 0.004100 6.35322 7.41000 12.31030 0.007060 -0.002670 -0.005445 4.47741 7.39914 18.79138 0.014089 0.003133 0.004100 2.74798 2.45971 12.31030 0.007060 -0.002670 -0.005445 3.31646 8.73838 20.48529 0.004753 -0.000867 -0.015030 3.92276 0.36445 11.76159 -0.001954 0.012144 0.015900 6.92170 3.78808 20.48529 0.004753 -0.000867 -0.015030 0.31753 5.31475 11.76159 -0.001954 0.012144 0.015900 3.10901 9.33963 18.14369 0.011090 0.015086 -0.004608 3.59635 0.99311 14.09235 0.013968 -0.007367 0.011385 6.71425 4.38934 18.14369 0.011090 0.015086 -0.004608 -0.00888 5.94341 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4.86004 5.53186 20.65724 0.006474 0.014341 -0.006984 4.84070 2.93898 22.00182 0.003440 0.006742 0.000267 1.74846 5.50524 20.77949 -0.001442 0.002952 0.002034 1.82999 2.91117 21.98133 0.007005 0.007156 0.013803 5.35369 0.55495 20.77949 -0.001442 0.002952 0.002034 5.43523 7.86146 21.98133 0.007005 0.007156 0.013803 3.42665 5.11201 23.16063 0.000467 -0.003335 0.004877 3.29197 3.37818 19.39986 -0.013243 0.004745 0.007553 7.03188 0.16171 23.16063 0.000467 -0.003335 0.004877 6.89721 8.32847 19.39986 -0.013243 0.004745 0.007553 0.94325 1.34344 17.17198 -0.003896 0.003125 -0.003371 5.77089 8.25869 13.37875 0.006302 -0.005207 -0.006098 4.54849 6.29374 17.17198 -0.003896 0.003125 -0.003371 2.16566 3.30840 13.37875 0.006302 -0.005207 -0.006098 1.86771 0.10327 16.96962 0.007164 -0.006427 0.005623 4.75418 9.44700 13.91738 0.000238 0.001601 -0.002709 5.47294 5.05357 16.96962 0.007164 -0.006427 0.005623 1.14894 4.49670 13.91738 0.000238 0.001601 -0.002709 1.16129 4.58156 16.28935 0.000959 -0.013304 -0.001141 5.75461 5.13935 13.89490 0.014838 0.003995 -0.000983 4.76653 9.53186 16.28935 0.000959 -0.013304 -0.001141 2.14938 0.18906 13.89490 0.014838 0.003995 -0.000983 1.49166 6.05897 16.55018 0.003594 0.015712 0.006270 5.00371 3.85286 13.21831 0.006359 0.000874 -0.000990 5.09689 1.10868 16.55018 0.003594 0.015712 0.006270 1.39848 8.80315 13.21831 0.006359 0.000874 -0.000990 1.44994 7.86833 15.49633 0.007451 0.003592 0.004337 6.11329 2.00098 13.80681 0.003433 0.001541 -0.005178 5.05518 2.91804 15.49633 0.007451 0.003592 0.004337 2.50805 6.95127 13.80681 0.003433 0.001541 -0.005178 0.19003 7.03755 15.16769 -0.006575 0.004670 0.003188 0.33313 2.37900 14.44906 0.000230 0.003660 -0.000157 3.79526 2.08725 15.16769 -0.006575 0.004670 0.003188 3.93837 7.32929 14.44906 0.000230 0.003660 -0.000157 1.09860 1.17842 19.86141 -0.002201 -0.009478 0.002082 1.19745 6.95036 21.67653 0.008603 0.002821 -0.005370 4.70383 6.12871 19.86141 -0.002201 -0.009478 0.002082 4.80269 2.00006 21.67653 0.008603 0.002821 -0.005370 2.07681 0.05508 20.45780 -0.005010 -0.000066 0.000233 2.07828 8.20023 21.56421 -0.013187 -0.011772 0.008167 5.68205 5.00538 20.45780 -0.005010 -0.000066 0.000233 5.68352 3.24993 21.56421 -0.013187 -0.011772 0.008167 0.93916 4.96066 20.55728 0.006128 0.001199 -0.004281 0.98022 3.20982 21.56190 -0.013397 0.009404 -0.007280 4.54440 0.01036 20.55728 0.006128 0.001199 -0.004281 4.58545 8.16012 21.56190 -0.013397 0.009404 -0.007280 1.91605 6.10438 19.96943 -0.003962 -0.005326 -0.005961 1.83478 1.96136 21.69901 0.000615 -0.016458 -0.001331 5.52128 1.15408 19.96943 -0.003962 -0.005326 -0.005961 5.44002 6.91165 21.69901 0.000615 -0.016458 -0.001331 2.69580 5.68379 23.45075 -0.003825 0.012629 -0.002508 2.47061 3.16724 18.89671 -0.009050 0.000991 -0.001130 6.30103 0.73350 23.45075 -0.003825 0.012629 -0.002508 6.07585 8.11754 18.89671 -0.009050 0.000991 -0.001130 -0.03628 -0.49492 23.86419 -0.013621 0.004795 -0.001707 0.47358 7.98530 18.91287 0.020592 -0.002592 -0.007536 3.56896 4.45537 23.86419 -0.013621 0.004795 -0.001707 4.07881 3.03500 18.91287 0.020592 -0.002592 -0.007536 ----------------------------------------------------------------------------------- total drift: 0.038997 0.043177 0.020398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7867894937 eV energy without entropy= -504.7867894833 energy(sigma->0) = -504.78678949 d Force = 0.2973967E-03[ 0.207E-03, 0.388E-03] d Energy = 0.2878474E-03 0.955E-05 d Force =-0.2473834E+01[-0.247E+01,-0.247E+01] d Ewald =-0.2473833E+01-0.565E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000288 1 .order -0.000297 -0.000388 -0.000207 (g-gl).g = 0.168E-02 g.g = 0.223E-02 gl.gl = 0.248E-02 g(Force) = 0.223E-02 g(Stress)= 0.000E+00 ortho = 0.411E-03 gamma = 0.67575 trial = 0.15472 opt step = 0.33244 (harmonic = 0.33244) maximal distance =0.00199463 next E = -504.786918 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4142335E-04 (-0.4993687E-02) number of electron 320.0000001 magnetization augmentation part 24.2914306 magnetization free energy = -0.499475469416E+03 energy without entropy= -0.499475469408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9625662E-04 (-0.1151829E-03) number of electron 320.0000001 magnetization augmentation part 24.2913427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 1.1473 free energy = -0.499475565673E+03 energy without entropy= -0.499475565664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9539723E-05 (-0.3460060E-05) number of electron 320.0000001 magnetization augmentation part 24.2913427 magnetization free energy = -0.499475556133E+03 energy without entropy= -0.499475556125E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6351 2 -41.6351 3 -44.6054 4 -44.6054 5-100.0734 6 -96.0148 7-100.0734 8 -96.0148 9 -79.8486 10 -75.6763 11 -79.8486 12 -75.6763 13 -80.1755 14 -75.2855 15 -80.1755 16 -75.2855 17 -79.4031 18 -76.1634 19 -79.4031 20 -76.1634 21 -79.7508 22 -75.9211 23 -79.7508 24 -75.9211 25 -78.5543 26 -77.0813 27 -78.5543 28 -77.0813 29 -78.4355 30 -76.6290 31 -78.4355 32 -76.6290 33 -77.5434 34 -77.2900 35 -77.5434 36 -77.2900 37 -80.7461 38 -80.7478 39 -80.7461 40 -80.7478 41 -80.7061 42 -80.5584 43 -80.7061 44 -80.5584 45 -81.6638 46 -79.8950 47 -81.6638 48 -79.8950 49 -42.4917 50 -39.3784 51 -42.4917 52 -39.3784 53 -42.3258 54 -40.4942 55 -42.3258 56 -40.4942 57 -42.2935 58 -39.8382 59 -42.2935 60 -39.8382 61 -41.9214 62 -39.7509 63 -41.9214 64 -39.7509 65 -41.3589 66 -39.6714 67 -41.3589 68 -39.6714 69 -40.0187 70 -41.0157 71 -40.0187 72 -41.0157 73 -43.7442 74 -44.1947 75 -43.7442 76 -44.1947 77 -44.1121 78 -44.1259 79 -44.1121 80 -44.1259 81 -44.0218 82 -44.0870 83 -44.0218 84 -44.0870 85 -43.4587 86 -44.0409 87 -43.4587 88 -44.0409 89 -45.5323 90 -43.2853 91 -45.5323 92 -43.2853 93 -45.4819 94 -43.2457 95 -45.4819 96 -43.2457 E-fermi : -1.7118 XC(G=0): -4.2253 alpha+bet : -3.1374 Fermi energy: -1.7118464652 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5217 2.00000 2 -28.5038 2.00000 3 -26.3695 2.00000 4 -26.3606 2.00000 5 -25.7213 2.00000 6 -25.6252 2.00000 7 -25.5178 2.00000 8 -25.4382 2.00000 9 -25.4171 2.00000 10 -25.1873 2.00000 11 -25.0621 2.00000 12 -25.0165 2.00000 13 -24.6174 2.00000 14 -24.6098 2.00000 15 -24.4250 2.00000 16 -24.4030 2.00000 17 -24.3849 2.00000 18 -24.3644 2.00000 19 -24.3190 2.00000 20 -24.3067 2.00000 21 -24.1389 2.00000 22 -24.0362 2.00000 23 -23.3205 2.00000 24 -23.2966 2.00000 25 -23.1619 2.00000 26 -23.1596 2.00000 27 -22.1686 2.00000 28 -22.1683 2.00000 29 -21.8179 2.00000 30 -21.8115 2.00000 31 -21.6143 2.00000 32 -21.5321 2.00000 33 -21.2903 2.00000 34 -21.1827 2.00000 35 -20.3614 2.00000 36 -20.3044 2.00000 37 -20.2683 2.00000 38 -20.2376 2.00000 39 -20.0962 2.00000 40 -20.0188 2.00000 41 -14.8353 2.00000 42 -14.4406 2.00000 43 -14.2315 2.00000 44 -14.2087 2.00000 45 -13.8566 2.00000 46 -13.7317 2.00000 47 -13.4670 2.00000 48 -13.1372 2.00000 49 -12.9643 2.00000 50 -12.8401 2.00000 51 -12.8301 2.00000 52 -12.8048 2.00000 53 -12.5975 2.00000 54 -12.5661 2.00000 55 -12.0641 2.00000 56 -11.8501 2.00000 57 -11.7645 2.00000 58 -11.6274 2.00000 59 -11.5728 2.00000 60 -11.3343 2.00000 61 -11.3042 2.00000 62 -11.2154 2.00000 63 -11.0288 2.00000 64 -10.8637 2.00000 65 -10.8089 2.00000 66 -10.7261 2.00000 67 -10.7030 2.00000 68 -10.6794 2.00000 69 -10.5884 2.00000 70 -10.4713 2.00000 71 -10.4071 2.00000 72 -10.2254 2.00000 73 -10.1670 2.00000 74 -10.0479 2.00000 75 -10.0301 2.00000 76 -10.0169 2.00000 77 -9.9699 2.00000 78 -9.7588 2.00000 79 -9.7504 2.00000 80 -9.7493 2.00000 81 -9.7183 2.00000 82 -9.6045 2.00000 83 -9.5911 2.00000 84 -9.4675 2.00000 85 -9.1608 2.00000 86 -8.8686 2.00000 87 -8.7137 2.00000 88 -8.6829 2.00000 89 -8.5081 2.00000 90 -8.4896 2.00000 91 -8.4723 2.00000 92 -8.3596 2.00000 93 -8.3548 2.00000 94 -8.3194 2.00000 95 -8.2088 2.00000 96 -8.1580 2.00000 97 -8.0907 2.00000 98 -8.0784 2.00000 99 -7.9691 2.00000 100 -7.9644 2.00000 101 -7.9064 2.00000 102 -7.9011 2.00000 103 -7.8850 2.00000 104 -7.8302 2.00000 105 -7.8110 2.00000 106 -7.8038 2.00000 107 -7.7455 2.00000 108 -7.7381 2.00000 109 -7.7189 2.00000 110 -7.5203 2.00000 111 -7.5132 2.00000 112 -7.4746 2.00000 113 -7.4468 2.00000 114 -7.3170 2.00000 115 -7.1300 2.00000 116 -6.9378 2.00000 117 -6.7832 2.00000 118 -6.7641 2.00000 119 -6.7502 2.00000 120 -6.7099 2.00000 121 -6.7012 2.00000 122 -6.6730 2.00000 123 -6.4858 2.00000 124 -6.4768 2.00000 125 -6.3297 2.00000 126 -6.3080 2.00000 127 -6.2264 2.00000 128 -6.2248 2.00000 129 -6.1742 2.00000 130 -6.0347 2.00000 131 -6.0298 2.00000 132 -5.9690 2.00000 133 -5.3845 2.00000 134 -5.3310 2.00000 135 -5.3222 2.00000 136 -5.2015 2.00000 137 -5.0438 2.00000 138 -4.9807 2.00000 139 -4.8460 2.00000 140 -4.7502 2.00000 141 -4.5077 2.00000 142 -4.4768 2.00000 143 -4.4190 2.00000 144 -4.2756 2.00000 145 -4.2540 2.00000 146 -4.1510 2.00000 147 -3.9182 2.00000 148 -3.8929 2.00000 149 -3.7865 2.00000 150 -3.7851 2.00000 151 -3.6824 2.00000 152 -3.6648 2.00000 153 -3.5386 2.00000 154 -3.4170 2.00000 155 -2.4520 2.00000 156 -2.3921 2.00000 157 -2.2384 2.00000 158 -2.1351 2.00000 159 -1.9284 2.00000 160 -1.9019 2.00000 161 -1.5254 0.00000 162 -0.3230 0.00000 163 -0.0111 0.00000 164 0.3487 0.00000 165 1.0437 0.00000 166 1.2501 0.00000 167 1.4774 0.00000 168 1.8522 0.00000 169 1.9507 0.00000 170 1.9738 0.00000 171 1.9895 0.00000 172 2.2197 0.00000 173 2.4551 0.00000 174 2.5180 0.00000 175 2.6849 0.00000 176 2.7636 0.00000 177 2.8559 0.00000 178 2.9599 0.00000 179 2.9984 0.00000 180 3.0064 0.00000 181 3.0197 0.00000 182 3.1746 0.00000 183 3.1785 0.00000 184 3.2733 0.00000 185 3.3434 0.00000 186 3.4746 0.00000 187 3.5787 0.00000 188 3.7510 0.00000 189 3.7723 0.00000 190 3.7904 0.00000 191 3.8081 0.00000 192 3.9407 0.00000 193 4.1170 0.00000 194 4.1238 0.00000 195 4.1658 0.00000 196 4.2060 0.00000 197 4.2935 0.00000 198 4.4802 0.00000 199 4.5430 0.00000 200 4.6366 0.00000 201 4.7137 0.00000 202 4.9536 0.00000 203 4.9727 0.00000 204 5.0422 0.00000 205 5.1689 0.00000 206 5.2290 0.00000 207 5.2802 0.00000 208 5.3113 0.00000 209 5.3526 0.00000 210 5.3550 0.00000 211 5.4840 0.00000 212 5.4924 0.00000 213 5.5733 0.00000 214 5.6044 0.00000 215 5.6588 0.00000 216 5.6909 0.00000 217 5.7161 0.00000 218 5.7936 0.00000 219 5.8173 0.00000 220 5.8708 0.00000 221 5.9001 0.00000 222 5.9624 0.00000 223 5.9794 0.00000 224 6.0533 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5151 2.00000 2 -28.5061 2.00000 3 -26.3669 2.00000 4 -26.3624 2.00000 5 -25.7024 2.00000 6 -25.6564 2.00000 7 -25.4949 2.00000 8 -25.4568 2.00000 9 -25.3704 2.00000 10 -25.2561 2.00000 11 -25.0554 2.00000 12 -25.0336 2.00000 13 -24.6737 2.00000 14 -24.6610 2.00000 15 -24.4268 2.00000 16 -24.4185 2.00000 17 -24.4127 2.00000 18 -24.4075 2.00000 19 -24.2099 2.00000 20 -24.1792 2.00000 21 -24.1163 2.00000 22 -24.0402 2.00000 23 -23.3156 2.00000 24 -23.3035 2.00000 25 -23.1614 2.00000 26 -23.1603 2.00000 27 -22.1654 2.00000 28 -22.1650 2.00000 29 -21.8473 2.00000 30 -21.8471 2.00000 31 -21.5688 2.00000 32 -21.5273 2.00000 33 -21.2552 2.00000 34 -21.2045 2.00000 35 -20.3422 2.00000 36 -20.3093 2.00000 37 -20.2751 2.00000 38 -20.2639 2.00000 39 -20.0703 2.00000 40 -20.0320 2.00000 41 -14.8088 2.00000 42 -14.6327 2.00000 43 -14.2261 2.00000 44 -14.2143 2.00000 45 -13.8637 2.00000 46 -13.7847 2.00000 47 -13.3235 2.00000 48 -13.2651 2.00000 49 -13.0833 2.00000 50 -13.0228 2.00000 51 -12.7783 2.00000 52 -12.7498 2.00000 53 -12.5717 2.00000 54 -12.5054 2.00000 55 -11.9751 2.00000 56 -11.9196 2.00000 57 -11.5949 2.00000 58 -11.5178 2.00000 59 -11.4832 2.00000 60 -11.2821 2.00000 61 -11.2526 2.00000 62 -11.2270 2.00000 63 -10.9751 2.00000 64 -10.8734 2.00000 65 -10.8086 2.00000 66 -10.7598 2.00000 67 -10.7367 2.00000 68 -10.6401 2.00000 69 -10.5859 2.00000 70 -10.4958 2.00000 71 -10.2852 2.00000 72 -10.2131 2.00000 73 -10.1077 2.00000 74 -10.0697 2.00000 75 -10.0310 2.00000 76 -9.9882 2.00000 77 -9.9695 2.00000 78 -9.9601 2.00000 79 -9.7524 2.00000 80 -9.7367 2.00000 81 -9.6857 2.00000 82 -9.5821 2.00000 83 -9.5373 2.00000 84 -9.4387 2.00000 85 -9.1131 2.00000 86 -8.8729 2.00000 87 -8.8025 2.00000 88 -8.7062 2.00000 89 -8.5654 2.00000 90 -8.5328 2.00000 91 -8.4014 2.00000 92 -8.3718 2.00000 93 -8.3141 2.00000 94 -8.2826 2.00000 95 -8.2043 2.00000 96 -8.1251 2.00000 97 -8.0973 2.00000 98 -8.0864 2.00000 99 -8.0499 2.00000 100 -8.0317 2.00000 101 -8.0059 2.00000 102 -7.9695 2.00000 103 -7.9293 2.00000 104 -7.8230 2.00000 105 -7.8068 2.00000 106 -7.7537 2.00000 107 -7.7308 2.00000 108 -7.7031 2.00000 109 -7.6530 2.00000 110 -7.5302 2.00000 111 -7.4934 2.00000 112 -7.4897 2.00000 113 -7.4501 2.00000 114 -7.4417 2.00000 115 -7.0677 2.00000 116 -7.0227 2.00000 117 -6.8120 2.00000 118 -6.8051 2.00000 119 -6.7241 2.00000 120 -6.7079 2.00000 121 -6.6803 2.00000 122 -6.6339 2.00000 123 -6.4114 2.00000 124 -6.3956 2.00000 125 -6.3352 2.00000 126 -6.3269 2.00000 127 -6.2683 2.00000 128 -6.1988 2.00000 129 -6.1739 2.00000 130 -6.1437 2.00000 131 -6.0820 2.00000 132 -6.0572 2.00000 133 -5.3977 2.00000 134 -5.3707 2.00000 135 -5.3045 2.00000 136 -5.2172 2.00000 137 -5.0177 2.00000 138 -4.9812 2.00000 139 -4.8276 2.00000 140 -4.7887 2.00000 141 -4.4982 2.00000 142 -4.4933 2.00000 143 -4.3586 2.00000 144 -4.2998 2.00000 145 -4.2597 2.00000 146 -4.2246 2.00000 147 -3.9292 2.00000 148 -3.9236 2.00000 149 -3.7693 2.00000 150 -3.7538 2.00000 151 -3.6857 2.00000 152 -3.6855 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-0.012482 5.43995 6.91158 21.69934 0.000410 -0.007072 0.000926 2.69605 5.68486 23.45003 -0.007059 0.014540 -0.000444 2.47047 3.16762 18.89618 -0.004211 0.003078 0.003168 6.30129 0.73456 23.45003 -0.007059 0.014540 -0.000444 6.07570 8.11791 18.89618 -0.004211 0.003078 0.003168 -0.03826 -0.49524 23.86410 -0.013405 0.001633 0.003117 0.47336 7.98552 18.91262 0.019390 -0.001159 -0.005302 3.56698 4.45506 23.86410 -0.013405 0.001633 0.003117 4.07860 3.03523 18.91262 0.019390 -0.001159 -0.005302 ----------------------------------------------------------------------------------- total drift: 0.048137 0.038496 0.029399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7869325294 eV energy without entropy= -504.7869325207 energy(sigma->0) = -504.78693253 d Force = 0.1456741E-03[ 0.533E-04, 0.238E-03] d Energy = 0.1430357E-03 0.264E-05 d Force =-0.2841211E+01[-0.284E+01,-0.284E+01] d Ewald =-0.2841211E+01 0.226E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3650748E-04 (-0.4044776E-03) number of electron 320.0000001 magnetization augmentation part 24.2913498 magnetization free energy = -0.499475529166E+03 energy without entropy= -0.499475529157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6553488E-05 (-0.8806364E-05) number of electron 320.0000001 magnetization augmentation part 24.2913498 magnetization free energy = -0.499475535719E+03 energy without entropy= -0.499475535711E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6340 2 -41.6340 3 -44.6056 4 -44.6056 5-100.0729 6 -96.0150 7-100.0729 8 -96.0150 9 -79.8490 10 -75.6750 11 -79.8490 12 -75.6750 13 -80.1761 14 -75.2869 15 -80.1761 16 -75.2869 17 -79.4012 18 -76.1625 19 -79.4012 20 -76.1625 21 -79.7499 22 -75.9217 23 -79.7499 24 -75.9217 25 -78.5535 26 -77.0815 27 -78.5535 28 -77.0815 29 -78.4341 30 -76.6276 31 -78.4341 32 -76.6276 33 -77.5423 34 -77.2888 35 -77.5423 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-.141E+02 0.535E+02 -.245E+03 0.156E+02 -.593E+02 0.251E+03 -.143E+01 0.580E+01 -.599E+01 0.540E-03 -.203E-03 -.405E-03 -.333E+02 0.222E+02 -.584E+01 0.397E+02 -.249E+02 0.193E+01 -.634E+01 0.271E+01 0.387E+01 -.398E-03 -.922E-05 0.110E-02 ----------------------------------------------------------------------------------------------- -.243E+01 0.443E+02 0.145E+03 0.334E-12 0.970E-12 0.424E-11 0.250E+01 -.442E+02 -.145E+03 -.289E-01 -.391E-01 -.299E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19680 -0.12621 15.12923 -0.014110 -0.010823 -0.009683 3.40844 4.82409 15.12923 -0.014110 -0.010823 -0.009683 6.93018 9.13861 21.22882 -0.013760 -0.003432 -0.020444 3.32495 4.18832 21.22882 -0.013760 -0.003432 -0.020444 3.23589 8.19198 19.01272 -0.044358 0.024400 -0.020961 3.84315 1.51686 12.62368 0.008641 0.038922 0.012615 6.84113 3.24168 19.01272 -0.044358 0.024400 -0.020961 0.23791 6.46715 12.62368 0.008641 0.038922 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20.55689 0.013044 0.005804 -0.003092 4.58513 8.16020 21.56193 -0.004225 0.006583 -0.002727 1.91564 6.10423 19.96918 -0.002360 -0.000317 -0.014442 1.83469 1.96126 21.69944 0.000461 -0.004610 0.001579 5.52088 1.15394 19.96918 -0.002360 -0.000317 -0.014442 5.43993 6.91156 21.69944 0.000461 -0.004610 0.001579 2.69613 5.68517 23.44983 -0.007791 0.015099 0.000118 2.47043 3.16772 18.89603 -0.002789 0.003726 0.004318 6.30136 0.73487 23.44983 -0.007791 0.015099 0.000118 6.07566 8.11802 18.89603 -0.002789 0.003726 0.004318 -0.03883 -0.49533 23.86408 -0.013509 0.000770 0.004433 0.47330 7.98559 18.91255 0.019178 -0.000743 -0.004705 3.56641 4.45497 23.86408 -0.013509 0.000770 0.004433 4.07854 3.03529 18.91255 0.019178 -0.000743 -0.004705 ----------------------------------------------------------------------------------- total drift: 0.041096 0.036539 0.027383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7869385407 eV energy without entropy= -504.7869385323 energy(sigma->0) = -504.78693854 d Force = 0.6938800E-05[-0.153E-05, 0.154E-04] d Energy = 0.6011258E-05 0.928E-06 d Force =-0.8206104E+00[-0.821E+00,-0.821E+00] d Ewald =-0.8206099E+00-0.575E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9329210E-04 (-0.3967718E-02) number of electron 320.0000001 magnetization augmentation part 24.2907027 magnetization free energy = -0.499475622458E+03 energy without entropy= -0.499475622450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7654574E-04 (-0.8833462E-04) number of electron 320.0000001 magnetization augmentation part 24.2907702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 1.0372 free energy = -0.499475699003E+03 energy without entropy= -0.499475698995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6061728E-05 (-0.2309287E-05) number of electron 320.0000001 magnetization augmentation part 24.2907702 magnetization free energy = -0.499475692942E+03 energy without entropy= -0.499475692934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6327 2 -41.6327 3 -44.6054 4 -44.6054 5-100.0727 6 -96.0153 7-100.0727 8 -96.0153 9 -79.8451 10 -75.6781 11 -79.8451 12 -75.6781 13 -80.1765 14 -75.2863 15 -80.1765 16 -75.2863 17 -79.4020 18 -76.1604 19 -79.4020 20 -76.1604 21 -79.7510 22 -75.9233 23 -79.7510 24 -75.9233 25 -78.5518 26 -77.0812 27 -78.5518 28 -77.0812 29 -78.4335 30 -76.6267 31 -78.4335 32 -76.6267 33 -77.5413 34 -77.2882 35 -77.5413 36 -77.2882 37 -80.7467 38 -80.7485 39 -80.7467 40 -80.7485 41 -80.7063 42 -80.5585 43 -80.7063 44 -80.5585 45 -81.6634 46 -79.8933 47 -81.6634 48 -79.8933 49 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-.249E+02 0.196E+01 -.633E+01 0.270E+01 0.387E+01 0.157E-03 0.359E-04 0.841E-03 ----------------------------------------------------------------------------------------------- -.236E+01 0.443E+02 0.145E+03 -.213E-13 0.497E-13 0.474E-11 0.244E+01 -.443E+02 -.145E+03 -.618E-01 0.357E-01 -.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19666 -0.12649 15.12935 -0.012008 -0.010459 -0.008404 3.40858 4.82381 15.12935 -0.012008 -0.010459 -0.008404 6.92995 9.13870 21.22851 -0.012580 -0.003515 -0.018955 3.32472 4.18840 21.22851 -0.012580 -0.003515 -0.018955 3.23547 8.19216 19.01271 -0.028903 0.010049 -0.023686 3.84363 1.51713 12.62359 0.009080 0.019636 0.021027 6.84070 3.24186 19.01271 -0.028903 0.010049 -0.023686 0.23840 6.46743 12.62359 0.009080 0.019636 0.021027 0.87193 2.44942 18.79128 0.012654 0.000976 0.007130 6.35438 7.41007 12.31056 0.006917 -0.001336 -0.012258 4.47716 7.39972 18.79128 0.012654 0.000976 0.007130 2.74914 2.45978 12.31056 0.006917 -0.001336 -0.012258 3.31568 8.73813 20.48513 0.007803 0.001343 0.000060 3.92372 0.36481 11.76193 -0.001448 -0.015447 -0.008678 6.92091 3.78784 20.48513 0.007803 0.001343 0.000060 0.31849 5.31510 11.76193 -0.001448 -0.015447 -0.008678 3.10851 9.34046 18.14400 0.012626 -0.008332 0.015009 3.59744 0.99332 14.09280 0.007401 -0.009109 -0.005471 6.71375 4.39017 18.14400 0.012626 -0.008332 0.015009 -0.00779 5.94361 14.09280 0.007401 -0.009109 -0.005471 2.06951 7.27877 18.95528 -0.011633 -0.005522 0.002232 5.14839 2.28004 12.70288 -0.003371 0.000616 0.004420 5.67475 2.32848 18.95528 -0.011633 -0.005522 0.002232 1.54315 7.23033 12.70288 -0.003371 0.000616 0.004420 1.15555 0.62502 16.55117 0.004457 -0.009859 -0.001118 5.43924 8.79065 14.21428 -0.001272 0.006560 0.016828 4.76079 5.57531 16.55117 0.004457 -0.009859 -0.001118 1.83400 3.84036 14.21428 -0.001272 0.006560 0.016828 1.87210 5.15089 16.63907 -0.024347 -0.015704 -0.006048 4.89825 4.62519 13.84775 0.007688 0.011262 0.006191 5.47734 0.20059 16.63907 -0.024347 -0.015704 -0.006048 1.29301 9.57549 13.84775 0.007688 0.011262 0.006191 0.54602 7.72831 15.86386 0.012296 0.005804 0.002502 6.71152 1.89658 14.65647 -0.004256 -0.002071 -0.008852 4.15125 2.77802 15.86386 0.012296 0.005804 0.002502 3.10628 6.84687 14.65647 -0.004256 -0.002071 -0.008852 1.25433 0.58131 20.65682 0.008189 0.012222 0.005264 1.23518 7.88917 22.00151 -0.012402 -0.007913 0.005297 4.85956 5.53160 20.65682 0.008189 0.012222 0.005264 4.84042 2.93887 22.00151 -0.012402 -0.007913 0.005297 1.74807 5.50488 20.77862 -0.007790 -0.002999 0.008542 1.82981 2.91155 21.98192 -0.011152 -0.007481 -0.002705 5.35331 0.55458 20.77862 -0.007790 -0.002999 0.008542 5.43504 7.86184 21.98192 -0.011152 -0.007481 -0.002705 3.42612 5.11219 23.16087 0.002296 0.004728 -0.005437 3.29136 3.37857 19.39974 -0.002318 -0.002952 -0.007262 7.03135 0.16190 23.16087 0.002296 0.004728 -0.005437 6.89660 8.32887 19.39974 -0.002318 -0.002952 -0.007262 0.94282 1.34419 17.17187 -0.003387 0.007073 0.002090 5.77153 8.25855 13.37917 0.009208 -0.007901 -0.008122 4.54806 6.29448 17.17187 -0.003387 0.007073 0.002090 2.16630 3.30825 13.37917 0.009208 -0.007901 -0.008122 1.86811 0.10409 16.96954 0.000575 -0.000005 0.004595 4.75489 9.44649 13.91729 0.003736 0.000367 0.001296 5.47334 5.05439 16.96954 0.000575 -0.000005 0.004595 1.14965 4.49619 13.91729 0.003736 0.000367 0.001296 1.16144 4.58015 16.28896 0.015247 -0.000346 0.005585 5.75598 5.13992 13.89518 -0.006985 -0.008142 -0.000276 4.76667 9.53045 16.28896 0.015247 -0.000346 0.005585 2.15075 0.18962 13.89518 -0.006985 -0.008142 -0.000276 1.49184 6.05789 16.55098 0.009416 0.000920 0.006979 5.00472 3.85327 13.21861 0.005445 -0.000042 -0.001630 5.09707 1.10760 16.55098 0.009416 0.000920 0.006979 1.39948 8.80356 13.21861 0.005445 -0.000042 -0.001630 1.45112 7.86754 15.49674 -0.001036 0.002760 0.007179 6.11331 2.00064 13.80697 0.009114 -0.000861 0.006411 5.05636 2.91725 15.49674 -0.001036 0.002760 0.007179 2.50807 6.95094 13.80697 0.009114 -0.000861 0.006411 0.19044 7.03796 15.16765 -0.006280 0.001253 0.000205 0.33318 2.37816 14.44962 0.002441 0.004026 0.001371 3.79568 2.08766 15.16765 -0.006280 0.001253 0.000205 3.93842 7.32845 14.44962 0.002441 0.004026 0.001371 1.09837 1.17835 19.86153 -0.002116 -0.004216 -0.007974 1.19669 6.95018 21.67589 0.009591 0.010894 -0.003067 4.70361 6.12865 19.86153 -0.002116 -0.004216 -0.007974 4.80192 1.99988 21.67589 0.009591 0.010894 -0.003067 2.07649 0.05493 20.45792 -0.004864 0.000382 -0.002551 2.07767 8.19977 21.56411 0.000770 -0.005635 0.001126 5.68173 5.00522 20.45792 -0.004864 0.000382 -0.002551 5.68290 3.24948 21.56411 0.000770 -0.005635 0.001126 0.93857 4.96035 20.55661 0.010627 0.004164 -0.003755 0.97965 3.21002 21.56193 0.004257 0.003250 0.000951 4.54381 0.01006 20.55661 0.010627 0.004164 -0.003755 4.58488 8.16032 21.56193 0.004257 0.003250 0.000951 1.91536 6.10414 19.96887 -0.002095 -0.000932 -0.013563 1.83463 1.96116 21.69973 0.000077 0.005198 0.003517 5.52059 1.15384 19.96887 -0.002095 -0.000932 -0.013563 5.43987 6.91145 21.69973 0.000077 0.005198 0.003517 2.69627 5.68620 23.44923 -0.002515 0.010838 -0.001517 2.47028 3.16807 18.89564 -0.004063 0.003873 0.004816 6.30150 0.73591 23.44923 -0.002515 0.010838 -0.001517 6.07552 8.11837 18.89564 -0.004063 0.003873 0.004816 -0.04062 -0.49558 23.86406 -0.013027 -0.001665 0.007773 0.47331 7.98577 18.91229 0.007938 0.004247 0.002934 3.56462 4.45472 23.86406 -0.013027 -0.001665 0.007773 4.07855 3.03548 18.91229 0.007938 0.004247 0.002934 ----------------------------------------------------------------------------------- total drift: 0.024090 0.022773 0.036025 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7871940558 eV energy without entropy= -504.7871940482 energy(sigma->0) = -504.78719405 d Force = 0.2555100E-03[ 0.205E-03, 0.306E-03] d Energy = 0.2555152E-03-0.513E-08 d Force =-0.2550845E+01[-0.255E+01,-0.255E+01] d Ewald =-0.2550845E+01 0.632E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000256 1 .order -0.000256 -0.000306 -0.000205 (g-gl).g = 0.165E-02 g.g = 0.155E-02 gl.gl = 0.223E-02 g(Force) = 0.155E-02 g(Stress)= 0.000E+00 ortho =-0.298E-04 gamma = 0.74186 trial = 0.20053 opt step = 0.60452 (harmonic = 0.60452) maximal distance =0.00313116 next E = -504.787400 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2942743E-03 (-0.1606509E-01) number of electron 320.0000001 magnetization augmentation part 24.2894421 magnetization free energy = -0.499475404729E+03 energy without entropy= -0.499475404722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3085087E-03 (-0.3621008E-03) number of electron 320.0000001 magnetization augmentation part 24.2895725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 1.0354 free energy = -0.499475713238E+03 energy without entropy= -0.499475713231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2417606E-04 (-0.1037209E-04) number of electron 320.0000001 magnetization augmentation part 24.2896106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 1.0232 1.6840 free energy = -0.499475689062E+03 energy without entropy= -0.499475689056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2330358E-05 (-0.5056945E-05) number of electron 320.0000001 magnetization augmentation part 24.2896106 magnetization free energy = -0.499475686731E+03 energy without entropy= -0.499475686726E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6303 2 -41.6303 3 -44.6044 4 -44.6044 5-100.0725 6 -96.0174 7-100.0725 8 -96.0174 9 -79.8382 10 -75.6861 11 -79.8382 12 -75.6861 13 -80.1775 14 -75.2869 15 -80.1775 16 -75.2869 17 -79.4035 18 -76.1574 19 -79.4035 20 -76.1574 21 -79.7518 22 -75.9276 23 -79.7518 24 -75.9276 25 -78.5490 26 -77.0818 27 -78.5490 28 -77.0818 29 -78.4315 30 -76.6254 31 -78.4315 32 -76.6254 33 -77.5401 34 -77.2868 35 -77.5401 36 -77.2868 37 -80.7468 38 -80.7487 39 -80.7468 40 -80.7487 41 -80.7068 42 -80.5565 43 -80.7068 44 -80.5565 45 -81.6611 46 -79.8903 47 -81.6611 48 -79.8903 49 -42.4865 50 -39.3798 51 -42.4865 52 -39.3798 53 -42.3184 54 -40.4925 55 -42.3184 56 -40.4925 57 -42.2961 58 -39.8234 59 -42.2961 60 -39.8234 61 -41.9105 62 -39.7499 63 -41.9105 64 -39.7499 65 -41.3549 66 -39.6646 67 -41.3549 68 -39.6646 69 -40.0142 70 -41.0135 71 -40.0142 72 -41.0135 73 -43.7494 74 -44.1955 75 -43.7494 76 -44.1955 77 -44.1143 78 -44.1337 79 -44.1143 80 -44.1337 81 -44.0256 82 -44.0781 83 -44.0256 84 -44.0781 85 -43.4576 86 -44.0327 87 -43.4576 88 -44.0327 89 -45.5242 90 -43.2795 91 -45.5242 92 -43.2795 93 -45.4830 94 -43.2300 95 -45.4830 96 -43.2300 E-fermi : -1.7128 XC(G=0): -4.2240 alpha+bet : -3.1374 Fermi energy: -1.7127738232 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5167 2.00000 2 -28.4987 2.00000 3 -26.3659 2.00000 4 -26.3569 2.00000 5 -25.7214 2.00000 6 -25.6266 2.00000 7 -25.5180 2.00000 8 -25.4378 2.00000 9 -25.4154 2.00000 10 -25.1877 2.00000 11 -25.0607 2.00000 12 -25.0148 2.00000 13 -24.6116 2.00000 14 -24.6035 2.00000 15 -24.4290 2.00000 16 -24.4071 2.00000 17 -24.3737 2.00000 18 -24.3542 2.00000 19 -24.3162 2.00000 20 -24.3050 2.00000 21 -24.1411 2.00000 22 -24.0375 2.00000 23 -23.3141 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----------------------------------------------------------------------------------------------- -.231E+01 0.445E+02 0.146E+03 -.284E-12 0.998E-12 0.317E-11 0.236E+01 -.445E+02 -.145E+03 -.414E-02 0.277E-02 -.135E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19637 -0.12706 15.12958 -0.007585 -0.009756 -0.004798 3.40886 4.82324 15.12958 -0.007585 -0.009756 -0.004798 6.92949 9.13887 21.22791 -0.010995 -0.003336 -0.014168 3.32425 4.18857 21.22791 -0.010995 -0.003336 -0.014168 3.23462 8.19253 19.01270 0.007529 -0.020519 -0.026309 3.84461 1.51768 12.62342 0.010216 -0.022541 0.038563 6.83985 3.24223 19.01270 0.007529 -0.020519 -0.026309 0.23938 6.46798 12.62342 0.010216 -0.022541 0.038563 0.87206 2.44981 18.79126 -0.020680 0.014367 0.008841 6.35544 7.41002 12.31064 -0.006726 0.013069 -0.017238 4.47729 7.40010 18.79126 -0.020680 0.014367 0.008841 2.75021 2.45973 12.31064 -0.006726 0.013069 -0.017238 3.31516 8.73793 20.48495 0.002555 0.002809 0.010026 3.92447 0.36487 11.76209 -0.003521 -0.007335 -0.009822 6.92039 3.78764 20.48495 0.002555 0.002809 0.010026 0.31924 5.31516 11.76209 -0.003521 -0.007335 -0.009822 3.10831 9.34102 18.14445 0.007888 -0.006243 0.005960 3.59842 0.99333 14.09315 0.004519 -0.003483 -0.018279 6.71355 4.39072 18.14445 0.007888 -0.006243 0.005960 -0.00681 5.94363 14.09315 0.004519 -0.003483 -0.018279 2.06882 7.27862 18.95489 -0.004243 0.002474 0.000650 5.14928 2.27988 12.70320 0.003845 0.014060 -0.001736 5.67406 2.32832 18.95489 -0.004243 0.002474 0.000650 1.54405 7.23018 12.70320 0.003845 0.014060 -0.001736 1.15539 0.62546 16.55148 0.010002 -0.017533 -0.001877 5.43989 8.79043 14.21474 -0.003997 -0.000627 0.001777 4.76063 5.57575 16.55148 0.010002 -0.017533 -0.001877 1.83465 3.84014 14.21474 -0.003997 -0.000627 0.001777 1.87198 5.14939 16.63941 -0.015564 0.022764 0.000379 4.89874 4.62547 13.84807 0.026861 0.014725 -0.000589 5.47722 0.19910 16.63941 -0.015564 0.022764 0.000379 1.29350 9.57577 13.84807 0.026861 0.014725 -0.000589 0.54660 7.72864 15.86370 0.006975 0.004745 0.005209 6.71152 1.89604 14.65719 -0.005467 0.006248 -0.021743 4.15183 2.77835 15.86370 0.006975 0.004745 0.005209 3.10629 6.84634 14.65719 -0.005467 0.006248 -0.021743 1.25406 0.58129 20.65647 0.006206 0.004336 0.021507 1.23487 7.88903 22.00130 -0.020285 -0.013477 0.010345 4.85930 5.53159 20.65647 0.006206 0.004336 0.021507 4.84011 2.93873 22.00130 -0.020285 -0.013477 0.010345 1.74763 5.50450 20.77802 -0.000494 0.008951 0.007807 1.82963 2.91184 21.98244 -0.024389 -0.023129 -0.017948 5.35287 0.55421 20.77802 -0.000494 0.008951 0.007807 5.43486 7.86213 21.98244 -0.024389 -0.023129 -0.017948 3.42577 5.11232 23.16102 -0.007130 0.019629 -0.009516 3.29071 3.37890 19.39966 0.027389 -0.015368 -0.026038 7.03100 0.16202 23.16102 -0.007130 0.019629 -0.009516 6.89594 8.32920 19.39966 0.027389 -0.015368 -0.026038 0.94243 1.34487 17.17180 -0.001504 0.006862 0.005213 5.77216 8.25831 13.37936 0.007262 -0.003930 0.000412 4.54766 6.29516 17.17180 -0.001504 0.006862 0.005213 2.16692 3.30802 13.37936 0.007262 -0.003930 0.000412 1.86847 0.10471 16.96955 -0.006309 0.006667 0.003476 4.75549 9.44608 13.91722 0.004542 0.000942 0.004377 5.47370 5.05500 16.96955 -0.006309 0.006667 0.003476 1.15026 4.49578 13.91722 0.004542 0.000942 0.004377 1.16181 4.57908 16.28876 -0.000600 -0.009478 -0.001651 5.75707 5.14031 13.89539 -0.022078 -0.015874 0.001118 4.76704 9.52937 16.28876 -0.000600 -0.009478 -0.001651 2.15183 0.19001 13.89539 -0.022078 -0.015874 0.001118 1.49204 6.05720 16.55170 0.017039 -0.025460 0.008124 5.00559 3.85357 13.21881 0.003538 0.006017 0.003880 5.09728 1.10690 16.55170 0.017039 -0.025460 0.008124 1.40036 8.80386 13.21881 0.003538 0.006017 0.003880 1.45204 7.86695 15.49715 -0.000401 0.002894 0.006115 6.11341 2.00038 13.80712 0.013406 -0.003155 0.016409 5.05728 2.91665 15.49715 -0.000401 0.002894 0.006115 2.50817 6.95067 13.80712 0.013406 -0.003155 0.016409 0.19068 7.03831 15.16763 -0.004217 -0.001013 -0.000169 0.33326 2.37755 14.45006 -0.000516 0.001574 0.004391 3.79591 2.08801 15.16763 -0.004217 -0.001013 -0.000169 3.93850 7.32784 14.45006 -0.000516 0.001574 0.004391 1.09817 1.17819 19.86161 -0.003451 0.006166 -0.021400 1.19620 6.95016 21.67534 0.007958 0.010482 -0.001808 4.70341 6.12849 19.86161 -0.003451 0.006166 -0.021400 4.80143 1.99987 21.67534 0.007958 0.010482 -0.001808 2.07617 0.05481 20.45799 -0.002997 0.000065 -0.003743 2.07712 8.19930 21.56407 0.011583 0.000664 -0.003284 5.68140 5.00511 20.45799 -0.002997 0.000065 -0.003743 5.68236 3.24901 21.56407 0.011583 0.000664 -0.003284 0.93826 4.96018 20.55604 0.005228 0.000436 -0.004353 0.97914 3.21026 21.56192 0.020524 -0.003679 0.008803 4.54349 0.00988 20.55604 0.005228 0.000436 -0.004353 4.58438 8.16055 21.56192 0.020524 -0.003679 0.008803 1.91478 6.10395 19.96826 -0.002067 -0.002979 -0.010469 1.83452 1.96094 21.70032 -0.001315 0.024550 0.008053 5.52002 1.15365 19.96826 -0.002067 -0.002979 -0.010469 5.43976 6.91123 21.70032 -0.001315 0.024550 0.008053 2.69655 5.68830 23.44804 0.008291 0.001601 -0.004607 2.46999 3.16877 18.89483 -0.007692 0.003856 0.005950 6.30178 0.73800 23.44804 0.008291 0.001601 -0.004607 6.07522 8.11907 18.89483 -0.007692 0.003856 0.005950 -0.04422 -0.49609 23.86400 -0.012976 -0.006420 0.014752 0.47333 7.98614 18.91179 -0.016158 0.014383 0.019404 3.56101 4.45420 23.86400 -0.012976 -0.006420 0.014752 4.07857 3.03585 18.91179 -0.016158 0.014383 0.019404 ----------------------------------------------------------------------------------- total drift: 0.039426 0.022267 -0.000292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7873860739 eV energy without entropy= -504.7873860687 energy(sigma->0) = -504.78738607 d Force = 0.1753700E-03[-0.617E-04, 0.412E-03] d Energy = 0.1920181E-03-0.166E-04 d Force =-0.5137418E+01[-0.514E+01,-0.514E+01] d Ewald =-0.5137418E+01 0.316E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6598727E-04 (-0.4132270E-02) number of electron 320.0000000 magnetization augmentation part 24.2895427 magnetization free energy = -0.499475755049E+03 energy without entropy= -0.499475755044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8252792E-04 (-0.9238089E-04) number of electron 320.0000000 magnetization augmentation part 24.2896154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 0.9822 free energy = -0.499475837577E+03 energy without entropy= -0.499475837572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4798436E-05 (-0.2696116E-05) number of electron 320.0000000 magnetization augmentation part 24.2896154 magnetization free energy = -0.499475832779E+03 energy without entropy= -0.499475832774E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6308 2 -41.6308 3 -44.6043 4 -44.6043 5-100.0725 6 -96.0184 7-100.0725 8 -96.0184 9 -79.8374 10 -75.6848 11 -79.8374 12 -75.6848 13 -80.1750 14 -75.2857 15 -80.1750 16 -75.2857 17 -79.4053 18 -76.1592 19 -79.4053 20 -76.1592 21 -79.7544 22 -75.9315 23 -79.7544 24 -75.9315 25 -78.5487 26 -77.0836 27 -78.5487 28 -77.0836 29 -78.4332 30 -76.6259 31 -78.4332 32 -76.6259 33 -77.5403 34 -77.2889 35 -77.5403 36 -77.2889 37 -80.7458 38 -80.7480 39 -80.7458 40 -80.7480 41 -80.7063 42 -80.5568 43 -80.7063 44 -80.5568 45 -81.6592 46 -79.8907 47 -81.6592 48 -79.8907 49 -42.4841 50 -39.3794 51 -42.4841 52 -39.3794 53 -42.3196 54 -40.4937 55 -42.3196 56 -40.4937 57 -42.2993 58 -39.8267 59 -42.2993 60 -39.8267 61 -41.9131 62 -39.7500 63 -41.9131 64 -39.7500 65 -41.3566 66 -39.6672 67 -41.3566 68 -39.6672 69 -40.0138 70 -41.0145 71 -40.0138 72 -41.0145 73 -43.7481 74 -44.1971 75 -43.7481 76 -44.1971 77 -44.1139 78 -44.1313 79 -44.1139 80 -44.1313 81 -44.0268 82 -44.0793 83 -44.0268 84 -44.0793 85 -43.4569 86 -44.0349 87 -43.4569 88 -44.0349 89 -45.5231 90 -43.2790 91 -45.5231 92 -43.2790 93 -45.4786 94 -43.2323 95 -45.4786 96 -43.2323 E-fermi : -1.7125 XC(G=0): -4.2276 alpha+bet : -3.1374 Fermi energy: -1.7125393136 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5168 2.00000 2 -28.4988 2.00000 3 -26.3633 2.00000 4 -26.3543 2.00000 5 -25.7212 2.00000 6 -25.6264 2.00000 7 -25.5176 2.00000 8 -25.4376 2.00000 9 -25.4156 2.00000 10 -25.1878 2.00000 11 -25.0610 2.00000 12 -25.0151 2.00000 13 -24.6122 2.00000 14 -24.6044 2.00000 15 -24.4294 2.00000 16 -24.4075 2.00000 17 -24.3740 2.00000 18 -24.3545 2.00000 19 -24.3178 2.00000 20 -24.3064 2.00000 21 -24.1392 2.00000 22 -24.0355 2.00000 23 -23.3136 2.00000 24 -23.2894 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2.00000 75 -10.0277 2.00000 76 -10.0160 2.00000 77 -9.9676 2.00000 78 -9.7555 2.00000 79 -9.7488 2.00000 80 -9.7481 2.00000 81 -9.7144 2.00000 82 -9.6041 2.00000 83 -9.5861 2.00000 84 -9.4627 2.00000 85 -9.1567 2.00000 86 -8.8643 2.00000 87 -8.7116 2.00000 88 -8.6791 2.00000 89 -8.5040 2.00000 90 -8.4875 2.00000 91 -8.4674 2.00000 92 -8.3570 2.00000 93 -8.3527 2.00000 94 -8.3175 2.00000 95 -8.2081 2.00000 96 -8.1589 2.00000 97 -8.0886 2.00000 98 -8.0804 2.00000 99 -7.9673 2.00000 100 -7.9613 2.00000 101 -7.9039 2.00000 102 -7.9006 2.00000 103 -7.8843 2.00000 104 -7.8274 2.00000 105 -7.8106 2.00000 106 -7.8053 2.00000 107 -7.7450 2.00000 108 -7.7347 2.00000 109 -7.7169 2.00000 110 -7.5182 2.00000 111 -7.5086 2.00000 112 -7.4702 2.00000 113 -7.4454 2.00000 114 -7.3173 2.00000 115 -7.1315 2.00000 116 -6.9367 2.00000 117 -6.7818 2.00000 118 -6.7646 2.00000 119 -6.7526 2.00000 120 -6.7113 2.00000 121 -6.6986 2.00000 122 -6.6697 2.00000 123 -6.4860 2.00000 124 -6.4774 2.00000 125 -6.3274 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----------------------------------------------------------------------------------------------- -.216E+01 0.446E+02 0.146E+03 -.540E-12 -.753E-12 0.615E-11 0.226E+01 -.446E+02 -.146E+03 -.546E-01 0.116E-01 -.162E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19629 -0.12743 15.12967 -0.004595 -0.008663 -0.003374 3.40895 4.82287 15.12967 -0.004595 -0.008663 -0.003374 6.92916 9.13893 21.22748 -0.009793 -0.004141 -0.011294 3.32392 4.18863 21.22748 -0.009793 -0.004141 -0.011294 3.23424 8.19255 19.01248 0.014810 -0.024051 -0.012715 3.84520 1.51779 12.62364 0.001814 -0.032166 0.026458 6.83947 3.24226 19.01248 0.014810 -0.024051 -0.012715 0.23997 6.46808 12.62364 0.001814 -0.032166 0.026458 0.87195 2.45013 18.79133 -0.022965 0.012442 0.004865 6.35593 7.41010 12.31055 -0.003097 0.012377 -0.014784 4.47719 7.40042 18.79133 -0.022965 0.012442 0.004865 2.75070 2.45981 12.31055 -0.003097 0.012377 -0.014784 3.31491 8.73785 20.48494 -0.001770 0.000742 0.007516 3.92483 0.36484 11.76210 -0.001432 0.000075 -0.002350 6.92015 3.78755 20.48494 -0.001770 0.000742 0.007516 0.31960 5.31514 11.76210 -0.001432 0.000075 -0.002350 3.10827 9.34125 18.14473 0.002256 -0.001775 0.000100 3.59897 0.99331 14.09319 0.007533 -0.002146 -0.016891 6.71351 4.39096 18.14473 0.002256 -0.001775 0.000100 -0.00627 5.94361 14.09319 0.007533 -0.002146 -0.016891 2.06843 7.27855 18.95469 -0.001870 0.007065 -0.001504 5.14977 2.27992 12.70335 0.006746 0.013828 0.000755 5.67366 2.32826 18.95469 -0.001870 0.007065 -0.001504 1.54454 7.23021 12.70335 0.006746 0.013828 0.000755 1.15539 0.62554 16.55162 0.002843 -0.007337 0.000560 5.44019 8.79031 14.21500 -0.003495 -0.003307 -0.003005 4.76063 5.57584 16.55162 0.002843 -0.007337 0.000560 1.83496 3.84002 14.21500 -0.003495 -0.003307 -0.003005 1.87180 5.14880 16.63960 -0.006671 0.014698 0.004600 4.89921 4.62574 13.84823 0.021938 0.009996 -0.002086 5.47703 0.19851 16.63960 -0.006671 0.014698 0.004600 1.29397 9.57603 13.84823 0.021938 0.009996 -0.002086 0.54695 7.72886 15.86366 0.002662 0.004812 0.004225 6.71148 1.89582 14.65738 -0.002988 0.004991 -0.017829 4.15219 2.77856 15.86366 0.002662 0.004812 0.004225 3.10625 6.84611 14.65738 -0.002988 0.004991 -0.017829 1.25397 0.58132 20.65645 0.002439 0.006665 0.018243 1.23455 7.88885 22.00127 -0.015402 -0.008573 0.007375 4.85921 5.53162 20.65645 0.002439 0.006665 0.018243 4.83978 2.93855 22.00127 -0.015402 -0.008573 0.007375 1.74740 5.50438 20.77778 0.002532 0.009978 0.003902 1.82934 2.91180 21.98256 -0.018749 -0.015724 -0.013350 5.35264 0.55408 20.77778 0.002532 0.009978 0.003902 5.43457 7.86209 21.98256 -0.018749 -0.015724 -0.013350 3.42553 5.11254 23.16101 -0.004631 0.010414 -0.004289 3.29059 3.37895 19.39941 0.018303 -0.010551 -0.023708 7.03077 0.16225 23.16101 -0.004631 0.010414 -0.004289 6.89582 8.32925 19.39941 0.018303 -0.010551 -0.023708 0.94221 1.34527 17.17180 0.001609 -0.000237 0.000322 5.77254 8.25816 13.37946 0.006916 -0.003112 0.002403 4.54745 6.29557 17.17180 0.001609 -0.000237 0.000322 2.16730 3.30787 13.37946 0.006916 -0.003112 0.002403 1.86860 0.10508 16.96957 -0.003383 0.005414 0.006158 4.75584 9.44587 13.91722 0.004274 0.001683 0.004875 5.47384 5.05537 16.96957 -0.003383 0.005414 0.006158 1.15060 4.49558 13.91722 0.004274 0.001683 0.004875 1.16199 4.57844 16.28864 -0.005582 -0.010033 -0.003923 5.75745 5.14038 13.89551 -0.018014 -0.012616 0.001495 4.76723 9.52874 16.28864 -0.005582 -0.010033 -0.003923 2.15222 0.19009 13.89551 -0.018014 -0.012616 0.001495 1.49229 6.05663 16.55213 0.012410 -0.021051 0.006291 5.00607 3.85377 13.21894 0.003241 0.009056 0.005706 5.09752 1.10634 16.55213 0.012410 -0.021051 0.006291 1.40084 8.80406 13.21894 0.003241 0.009056 0.005706 1.45251 7.86666 15.49741 0.001946 0.003481 0.004376 6.11357 2.00022 13.80733 0.012233 -0.002557 0.014747 5.05775 2.91637 15.49741 0.001946 0.003481 0.004376 2.50833 6.95051 13.80733 0.012233 -0.002557 0.014747 0.19077 7.03848 15.16762 -0.001314 0.000542 0.002001 0.33330 2.37725 14.45032 -0.001338 0.001187 0.004643 3.79600 2.08818 15.16762 -0.001314 0.000542 0.002001 3.93853 7.32754 14.45032 -0.001338 0.001187 0.004643 1.09804 1.17816 19.86148 -0.002697 0.005487 -0.018862 1.19601 6.95024 21.67504 0.005891 0.004655 -0.002715 4.70328 6.12845 19.86148 -0.002697 0.005487 -0.018862 4.80125 1.99995 21.67504 0.005891 0.004655 -0.002715 2.07597 0.05475 20.45800 -0.001199 -0.000733 -0.003929 2.07694 8.19907 21.56403 0.008805 0.001946 -0.001702 5.68121 5.00505 20.45800 -0.001199 -0.000733 -0.003929 5.68217 3.24877 21.56403 0.008805 0.001946 -0.001702 0.93814 4.96009 20.55572 0.001758 -0.001451 -0.004273 0.97905 3.21035 21.56199 0.016667 -0.003851 0.006780 4.54337 0.00980 20.55572 0.001758 -0.001451 -0.004273 4.58428 8.16065 21.56199 0.016667 -0.003851 0.006780 1.91447 6.10382 19.96787 -0.002039 -0.004432 -0.007131 1.83445 1.96103 21.70069 -0.002510 0.018945 0.005455 5.51970 1.15353 19.96787 -0.002039 -0.004432 -0.007131 5.43969 6.91132 21.70069 -0.002510 0.018945 0.005455 2.69676 5.68939 23.44738 0.007375 0.002217 -0.004145 2.46977 3.16917 18.89447 -0.004935 0.004012 0.006817 6.30200 0.73910 23.44738 0.007375 0.002217 -0.004145 6.07501 8.11946 18.89447 -0.004935 0.004012 0.006817 -0.04619 -0.49641 23.86410 -0.014222 0.000083 0.008078 0.47321 7.98645 18.91168 -0.012310 0.011718 0.015112 3.55905 4.45389 23.86410 -0.014222 0.000083 0.008078 4.07845 3.03615 18.91168 -0.012310 0.011718 0.015112 ----------------------------------------------------------------------------------- total drift: 0.047777 -0.004978 0.007190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7876685606 eV energy without entropy= -504.7876685558 energy(sigma->0) = -504.78766856 d Force = 0.2685837E-03[ 0.243E-03, 0.294E-03] d Energy = 0.2824867E-03-0.139E-04 d Force =-0.2759793E+01[-0.276E+01,-0.276E+01] d Ewald =-0.2759793E+01-0.485E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000282 1 .order -0.000269 -0.000294 -0.000243 (g-gl).g = 0.193E-02 g.g = 0.195E-02 gl.gl = 0.155E-02 g(Force) = 0.195E-02 g(Stress)= 0.000E+00 ortho =-0.153E-03 gamma = 1.24746 trial = 0.16720 opt step = 0.66880 (harmonic = 0.96315) maximal distance =0.00437292 next E = -504.788233 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6766881E-03 (-0.3701320E-01) number of electron 320.0000000 magnetization augmentation part 24.2894345 magnetization free energy = -0.499475160889E+03 energy without entropy= -0.499475160884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6916810E-03 (-0.7990569E-03) number of electron 320.0000000 magnetization augmentation part 24.2896908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0024 1.0024 free energy = -0.499475852570E+03 energy without entropy= -0.499475852565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4390724E-04 (-0.2191378E-04) number of electron 320.0000000 magnetization augmentation part 24.2895516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 1.0411 1.6224 free energy = -0.499475808663E+03 energy without entropy= -0.499475808659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2800633E-05 (-0.1292712E-04) number of electron 320.0000000 magnetization augmentation part 24.2895698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 2.1164 1.0346 1.0346 free energy = -0.499475805862E+03 energy without entropy= -0.499475805859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1913213E-06 (-0.2770959E-05) number of electron 320.0000000 magnetization augmentation part 24.2895698 magnetization free energy = -0.499475806053E+03 energy without entropy= -0.499475806050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6356 2 -41.6356 3 -44.6051 4 -44.6051 5-100.0750 6 -96.0223 7-100.0750 8 -96.0223 9 -79.8385 10 -75.6863 11 -79.8385 12 -75.6863 13 -80.1692 14 -75.2834 15 -80.1692 16 -75.2834 17 -79.4123 18 -76.1664 19 -79.4123 20 -76.1664 21 -79.7612 22 -75.9396 23 -79.7612 24 -75.9396 25 -78.5520 26 -77.0903 27 -78.5520 28 -77.0903 29 -78.4398 30 -76.6307 31 -78.4398 32 -76.6307 33 -77.5449 34 -77.2950 35 -77.5449 36 -77.2950 37 -80.7436 38 -80.7452 39 -80.7436 40 -80.7452 41 -80.7065 42 -80.5568 43 -80.7065 44 -80.5568 45 -81.6529 46 -79.8937 47 -81.6529 48 -79.8937 49 -42.4805 50 -39.3804 51 -42.4805 52 -39.3804 53 -42.3267 54 -40.5008 55 -42.3267 56 -40.5008 57 -42.3098 58 -39.8364 59 -42.3098 60 -39.8364 61 -41.9272 62 -39.7539 63 -41.9272 64 -39.7539 65 -41.3626 66 -39.6758 67 -41.3626 68 -39.6758 69 -40.0173 70 -41.0210 71 -40.0173 72 -41.0210 73 -43.7453 74 -44.1999 75 -43.7453 76 -44.1999 77 -44.1123 78 -44.1248 79 -44.1123 80 -44.1248 81 -44.0287 82 -44.0810 83 -44.0287 84 -44.0810 85 -43.4559 86 -44.0405 87 -43.4559 88 -44.0405 89 -45.5169 90 -43.2792 91 -45.5169 92 -43.2792 93 -45.4661 94 -43.2410 95 -45.4661 96 -43.2410 E-fermi : -1.7112 XC(G=0): -4.2408 alpha+bet : -3.1374 Fermi energy: -1.7112071389 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5187 2.00000 2 -28.5008 2.00000 3 -26.3546 2.00000 4 -26.3454 2.00000 5 -25.7205 2.00000 6 -25.6255 2.00000 7 -25.5166 2.00000 8 -25.4370 2.00000 9 -25.4159 2.00000 10 -25.1880 2.00000 11 -25.0618 2.00000 12 -25.0160 2.00000 13 -24.6161 2.00000 14 -24.6093 2.00000 15 -24.4316 2.00000 16 -24.4097 2.00000 17 -24.3769 2.00000 18 -24.3578 2.00000 19 -24.3246 2.00000 20 -24.3125 2.00000 21 -24.1345 2.00000 22 -24.0306 2.00000 23 -23.3162 2.00000 24 -23.2917 2.00000 25 -23.1665 2.00000 26 -23.1636 2.00000 27 -22.1707 2.00000 28 -22.1703 2.00000 29 -21.8218 2.00000 30 -21.8157 2.00000 31 -21.6210 2.00000 32 -21.5395 2.00000 33 -21.2911 2.00000 34 -21.1823 2.00000 35 -20.3633 2.00000 36 -20.3019 2.00000 37 -20.2879 2.00000 38 -20.2556 2.00000 39 -20.0935 2.00000 40 -20.0216 2.00000 41 -14.8348 2.00000 42 -14.4401 2.00000 43 -14.2177 2.00000 44 -14.1945 2.00000 45 -13.8552 2.00000 46 -13.7305 2.00000 47 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-3.9006 2.00000 149 -3.7937 2.00000 150 -3.7908 2.00000 151 -3.6912 2.00000 152 -3.6690 2.00000 153 -3.5404 2.00000 154 -3.4186 2.00000 155 -2.4618 2.00000 156 -2.4021 2.00000 157 -2.2401 2.00000 158 -2.1386 2.00000 159 -1.9342 2.00000 160 -1.9077 2.00000 161 -1.5179 0.00000 162 -0.3124 0.00000 163 -0.0053 0.00000 164 0.3558 0.00000 165 1.0474 0.00000 166 1.2531 0.00000 167 1.4856 0.00000 168 1.8547 0.00000 169 1.9630 0.00000 170 1.9779 0.00000 171 1.9927 0.00000 172 2.2201 0.00000 173 2.4538 0.00000 174 2.5121 0.00000 175 2.6792 0.00000 176 2.7716 0.00000 177 2.8685 0.00000 178 2.9440 0.00000 179 3.0066 0.00000 180 3.0072 0.00000 181 3.0164 0.00000 182 3.1615 0.00000 183 3.1842 0.00000 184 3.2759 0.00000 185 3.3509 0.00000 186 3.4722 0.00000 187 3.5592 0.00000 188 3.7312 0.00000 189 3.7808 0.00000 190 3.7834 0.00000 191 3.8053 0.00000 192 3.9471 0.00000 193 4.1088 0.00000 194 4.1237 0.00000 195 4.1598 0.00000 196 4.2055 0.00000 197 4.2870 0.00000 198 4.4629 0.00000 199 4.5085 0.00000 200 4.6423 0.00000 201 4.7061 0.00000 202 4.9397 0.00000 203 4.9781 0.00000 204 5.0364 0.00000 205 5.1624 0.00000 206 5.2302 0.00000 207 5.2859 0.00000 208 5.2941 0.00000 209 5.3242 0.00000 210 5.3547 0.00000 211 5.4709 0.00000 212 5.5001 0.00000 213 5.5666 0.00000 214 5.5916 0.00000 215 5.6479 0.00000 216 5.6685 0.00000 217 5.7133 0.00000 218 5.7844 0.00000 219 5.8145 0.00000 220 5.8644 0.00000 221 5.8954 0.00000 222 5.9623 0.00000 223 5.9672 0.00000 224 6.0564 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5121 2.00000 2 -28.5031 2.00000 3 -26.3519 2.00000 4 -26.3473 2.00000 5 -25.7017 2.00000 6 -25.6561 2.00000 7 -25.4938 2.00000 8 -25.4556 2.00000 9 -25.3697 2.00000 10 -25.2562 2.00000 11 -25.0550 2.00000 12 -25.0331 2.00000 13 -24.6696 2.00000 14 -24.6578 2.00000 15 -24.4320 2.00000 16 -24.4251 2.00000 17 -24.4175 2.00000 18 -24.4142 2.00000 19 -24.2064 2.00000 20 -24.1742 2.00000 21 -24.1127 2.00000 22 -24.0351 2.00000 23 -23.3111 2.00000 24 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-10.0662 2.00000 75 -10.0292 2.00000 76 -9.9914 2.00000 77 -9.9682 2.00000 78 -9.9638 2.00000 79 -9.7524 2.00000 80 -9.7362 2.00000 81 -9.6857 2.00000 82 -9.5820 2.00000 83 -9.5372 2.00000 84 -9.4382 2.00000 85 -9.1165 2.00000 86 -8.8741 2.00000 87 -8.8023 2.00000 88 -8.7025 2.00000 89 -8.5623 2.00000 90 -8.5293 2.00000 91 -8.3938 2.00000 92 -8.3639 2.00000 93 -8.3120 2.00000 94 -8.2797 2.00000 95 -8.2047 2.00000 96 -8.1301 2.00000 97 -8.0978 2.00000 98 -8.0919 2.00000 99 -8.0497 2.00000 100 -8.0296 2.00000 101 -8.0060 2.00000 102 -7.9686 2.00000 103 -7.9291 2.00000 104 -7.8224 2.00000 105 -7.8057 2.00000 106 -7.7532 2.00000 107 -7.7371 2.00000 108 -7.7021 2.00000 109 -7.6521 2.00000 110 -7.5371 2.00000 111 -7.4912 2.00000 112 -7.4871 2.00000 113 -7.4478 2.00000 114 -7.4397 2.00000 115 -7.0721 2.00000 116 -7.0262 2.00000 117 -6.8153 2.00000 118 -6.8094 2.00000 119 -6.7254 2.00000 120 -6.7080 2.00000 121 -6.6850 2.00000 122 -6.6390 2.00000 123 -6.4135 2.00000 124 -6.4005 2.00000 125 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----------------------------------------------------------------------------------- total drift: 0.070069 0.001681 0.006382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7880511225 eV energy without entropy= -504.7880511194 energy(sigma->0) = -504.78805112 d Force = 0.3838558E-03[ 0.385E-04, 0.729E-03] d Energy = 0.3825619E-03 0.129E-05 d Force =-0.8273007E+01[-0.827E+01,-0.828E+01] d Ewald =-0.8273005E+01-0.211E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1776202E-04 (-0.9160760E-02) number of electron 320.0000000 magnetization augmentation part 24.2900103 magnetization free energy = -0.499475823624E+03 energy without entropy= -0.499475823622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1935994E-03 (-0.2131774E-03) number of electron 320.0000000 magnetization augmentation part 24.2898587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 free energy = -0.499476017224E+03 energy without entropy= -0.499476017221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1521860E-04 (-0.5497143E-05) number of electron 320.0000000 magnetization augmentation part 24.2900206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 0.9884 1.8511 free energy = -0.499476002005E+03 energy without entropy= -0.499476002002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2744782E-06 (-0.2557235E-05) number of electron 320.0000000 magnetization augmentation part 24.2900206 magnetization free energy = -0.499476002279E+03 energy without entropy= -0.499476002277E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6380 2 -41.6380 3 -44.6065 4 -44.6065 5-100.0756 6 -96.0228 7-100.0756 8 -96.0228 9 -79.8445 10 -75.6856 11 -79.8445 12 -75.6856 13 -80.1702 14 -75.2902 15 -80.1702 16 -75.2902 17 -79.4075 18 -76.1698 19 -79.4075 20 -76.1698 21 -79.7617 22 -75.9329 23 -79.7617 24 -75.9329 25 -78.5536 26 -77.0928 27 -78.5536 28 -77.0928 29 -78.4420 30 -76.6330 31 -78.4420 32 -76.6330 33 -77.5473 34 -77.2963 35 -77.5473 36 -77.2963 37 -80.7438 38 -80.7446 39 -80.7438 40 -80.7446 41 -80.7088 42 -80.5584 43 -80.7088 44 -80.5584 45 -81.6512 46 -79.8966 47 -81.6512 48 -79.8966 49 -42.4865 50 -39.3820 51 -42.4865 52 -39.3820 53 -42.3255 54 -40.5046 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-.464E-04 -.180E-03 ----------------------------------------------------------------------------------------------- -.169E+01 0.444E+02 0.146E+03 0.718E-12 0.725E-12 -.321E-12 0.173E+01 -.444E+02 -.146E+03 0.101E-01 -.160E-01 -.503E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19586 -0.12910 15.13001 0.008897 -0.002520 -0.000842 3.40937 4.82120 15.13001 0.008897 -0.002520 -0.000842 6.92769 9.13915 21.22563 0.001136 -0.003699 0.006786 3.32245 4.18886 21.22563 0.001136 -0.003699 0.006786 3.23293 8.19228 19.01189 0.006482 0.009849 0.018038 3.84755 1.51758 12.62442 -0.011837 0.000165 -0.004975 6.83816 3.24199 19.01189 0.006482 0.009849 0.018038 0.24231 6.46788 12.62442 -0.011837 0.000165 -0.004975 0.87113 2.45158 18.79157 -0.011877 -0.009686 -0.009284 6.35817 7.41054 12.31014 0.009585 -0.003789 0.006507 4.47637 7.40188 18.79157 -0.011877 -0.009686 -0.009284 2.75294 2.46025 12.31014 0.009585 -0.003789 0.006507 3.31376 8.73744 20.48486 -0.005435 -0.005450 0.001403 3.92643 0.36500 11.76236 0.003390 -0.003950 0.001157 6.91899 3.78714 20.48486 -0.005435 -0.005450 0.001403 0.32120 5.31530 11.76236 0.003390 -0.003950 0.001157 3.10801 9.34242 18.14571 -0.004437 -0.010417 -0.007799 3.60141 0.99323 14.09324 0.003423 -0.001791 -0.004688 6.71324 4.39213 18.14571 -0.004437 -0.010417 -0.007799 -0.00383 5.94353 14.09324 0.003423 -0.001791 -0.004688 2.06680 7.27844 18.95370 0.011892 0.011471 -0.009761 5.15211 2.28030 12.70404 -0.005587 0.004030 -0.002055 5.67203 2.32815 18.95370 0.011892 0.011471 -0.009761 1.54687 7.23059 12.70404 -0.005587 0.004030 -0.002055 1.15520 0.62612 16.55233 -0.010298 0.005503 0.002322 5.44149 8.78968 14.21590 -0.002355 -0.010431 -0.017366 4.76043 5.57642 16.55233 -0.010298 0.005503 0.002322 1.83625 3.83939 14.21590 -0.002355 -0.010431 -0.017366 1.87127 5.14633 16.64059 0.018652 -0.015199 0.009537 4.90131 4.62679 13.84883 -0.009336 -0.007065 0.000201 5.47651 0.19604 16.64059 0.018652 -0.015199 0.009537 1.29608 9.57708 13.84883 -0.009336 -0.007065 0.000201 0.54835 7.72975 15.86352 -0.011507 -0.000485 -0.000399 6.71139 1.89487 14.65816 0.010846 -0.001672 0.005869 4.15358 2.77945 15.86352 -0.011507 -0.000485 -0.000399 3.10615 6.84516 14.65816 0.010846 -0.001672 0.005869 1.25350 0.58159 20.65652 -0.003481 0.013432 0.001196 1.23307 7.88819 22.00118 0.000427 0.010549 -0.004743 4.85874 5.53188 20.65652 -0.003481 0.013432 0.001196 4.83831 2.93789 22.00118 0.000427 0.010549 -0.004743 1.74653 5.50409 20.77661 0.003407 0.013890 -0.008837 1.82806 2.91170 21.98304 0.010403 0.013553 0.000718 5.35177 0.55380 20.77661 0.003407 0.013890 -0.008837 5.43330 7.86200 21.98304 0.010403 0.013553 0.000718 3.42450 5.11339 23.16113 -0.000802 -0.006883 0.002907 3.29001 3.37912 19.39814 -0.012089 0.003288 -0.002887 7.02974 0.16309 23.16113 -0.000802 -0.006883 0.002907 6.89524 8.32941 19.39814 -0.012089 0.003288 -0.002887 0.94138 1.34680 17.17165 0.008961 -0.014069 -0.006718 5.77427 8.25748 13.37998 0.007117 -0.004032 0.004213 4.54662 6.29710 17.17165 0.008961 -0.014069 -0.006718 2.16904 3.30719 13.37998 0.007117 -0.004032 0.004213 1.86925 0.10672 16.96985 0.000164 0.004766 0.012780 4.75740 9.44501 13.91727 0.002360 0.003920 0.005654 5.47449 5.05701 16.96985 0.000164 0.004766 0.012780 1.15217 4.49472 13.91727 0.002360 0.003920 0.005654 1.16257 4.57551 16.28801 -0.007577 0.000786 -0.003387 5.75908 5.14068 13.89605 0.001067 0.000825 0.003056 4.76780 9.52581 16.28801 -0.007577 0.000786 -0.003387 2.15384 0.19038 13.89605 0.001067 0.000825 0.003056 1.49336 6.05405 16.55405 -0.005913 -0.000321 0.000592 5.00820 3.85483 13.21965 0.002563 0.007236 0.004305 5.09859 1.10375 16.55405 -0.005913 -0.000321 0.000592 1.40296 8.80513 13.21965 0.002563 0.007236 0.004305 1.45468 7.86546 15.49856 0.002548 0.002789 0.001170 6.11434 1.99949 13.80833 0.000422 0.000721 -0.002412 5.05992 2.91517 15.49856 0.002548 0.002789 0.001170 2.50910 6.94979 13.80833 0.000422 0.000721 -0.002412 0.19124 7.03928 15.16766 0.010168 0.005257 0.009502 0.33343 2.37592 14.45153 0.000858 0.001532 0.003982 3.79648 2.08899 15.16766 0.010168 0.005257 0.009502 3.93866 7.32621 14.45153 0.000858 0.001532 0.003982 1.09747 1.17803 19.86080 0.001966 -0.002928 -0.001978 1.19519 6.95043 21.67368 -0.002033 -0.012216 -0.002874 4.70270 6.12832 19.86080 0.001966 -0.002928 -0.001978 4.80042 2.00013 21.67368 -0.002033 -0.012216 -0.002874 2.07518 0.05445 20.45800 -0.000281 -0.000843 -0.002234 2.07611 8.19809 21.56387 -0.004794 0.005906 0.006896 5.68041 5.00474 20.45800 -0.000281 -0.000843 -0.002234 5.68135 3.24779 21.56387 -0.004794 0.005906 0.006896 0.93751 4.95963 20.55424 -0.002960 -0.003646 -0.000198 0.97868 3.21070 21.56229 -0.004070 -0.003935 -0.002508 4.54275 0.00933 20.55424 -0.002960 -0.003646 -0.000198 4.58392 8.16100 21.56229 -0.004070 -0.003935 -0.002508 1.91307 6.10317 19.96616 -0.000547 -0.006082 0.000934 1.83408 1.96141 21.70230 -0.007048 -0.006815 -0.004821 5.51830 1.15288 19.96616 -0.000547 -0.006082 0.000934 5.43932 6.91171 21.70230 -0.007048 -0.006815 -0.004821 2.69775 5.69423 23.44447 0.005177 0.003868 -0.002406 2.46887 3.17093 18.89297 0.002496 0.002170 0.005512 6.30298 0.74393 23.44447 0.005177 0.003868 -0.002406 6.07411 8.12123 18.89297 0.002496 0.002170 0.005512 -0.05502 -0.49757 23.86436 -0.017904 0.015112 -0.006694 0.47268 7.98782 18.91124 0.007759 -0.002694 -0.005370 3.55021 4.45272 23.86436 -0.017904 0.015112 -0.006694 4.07791 3.03753 18.91124 0.007759 -0.002694 -0.005370 ----------------------------------------------------------------------------------- total drift: 0.055682 -0.014077 -0.007192 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7884026935 eV energy without entropy= -504.7884026910 energy(sigma->0) = -504.78840269 d Force = 0.3394226E-03[ 0.169E-03, 0.510E-03] d Energy = 0.3515710E-03-0.121E-04 d Force =-0.3889889E+01[-0.389E+01,-0.389E+01] d Ewald =-0.3889889E+01 0.356E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000352 1 .order -0.000339 -0.000510 -0.000169 (g-gl).g = 0.203E-02 g.g = 0.221E-02 gl.gl = 0.195E-02 g(Force) = 0.221E-02 g(Stress)= 0.000E+00 ortho = 0.768E-04 gamma = 1.04313 trial = 0.22260 opt step = 0.33235 (harmonic = 0.33235) maximal distance =0.00232561 next E = -504.788432 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6016684E-04 (-0.2240952E-02) number of electron 320.0000000 magnetization augmentation part 24.2902422 magnetization free energy = -0.499475941838E+03 energy without entropy= -0.499475941836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4851973E-04 (-0.5343464E-04) number of electron 320.0000000 magnetization augmentation part 24.2901484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 1.1590 free energy = -0.499475990358E+03 energy without entropy= -0.499475990355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3738161E-05 (-0.1747686E-05) number of electron 320.0000000 magnetization augmentation part 24.2901484 magnetization free energy = -0.499475986620E+03 energy without entropy= -0.499475986617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6389 2 -41.6389 3 -44.6073 4 -44.6073 5-100.0762 6 -96.0230 7-100.0762 8 -96.0230 9 -79.8472 10 -75.6837 11 -79.8472 12 -75.6837 13 -80.1706 14 -75.2931 15 -80.1706 16 -75.2931 17 -79.4054 18 -76.1711 19 -79.4054 20 -76.1711 21 -79.7629 22 -75.9315 23 -79.7629 24 -75.9315 25 -78.5540 26 -77.0940 27 -78.5540 28 -77.0940 29 -78.4434 30 -76.6337 31 -78.4434 32 -76.6337 33 -77.5481 34 -77.2975 35 -77.5481 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-.128E+02 0.538E+02 -.245E+03 0.141E+02 -.596E+02 0.251E+03 -.129E+01 0.582E+01 -.598E+01 0.450E-03 -.244E-03 -.823E-03 -.334E+02 0.220E+02 -.589E+01 0.397E+02 -.248E+02 0.198E+01 -.635E+01 0.269E+01 0.386E+01 -.156E-03 0.705E-04 0.354E-03 ----------------------------------------------------------------------------------------------- -.156E+01 0.442E+02 0.146E+03 -.178E-12 0.103E-11 -.246E-11 0.165E+01 -.441E+02 -.146E+03 -.237E-01 -.671E-01 -.269E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19578 -0.12937 15.13006 0.010119 -0.001353 0.000558 3.40945 4.82092 15.13006 0.010119 -0.001353 0.000558 6.92745 9.13917 21.22535 0.002192 -0.003440 0.009022 3.32221 4.18888 21.22535 0.002192 -0.003440 0.009022 3.23285 8.19211 19.01192 -0.005713 0.032271 0.009965 3.84784 1.51733 12.62448 -0.008313 0.029025 0.001057 6.83808 3.24182 19.01192 -0.005713 0.032271 0.009965 0.24260 6.46762 12.62448 -0.008313 0.029025 0.001057 0.87088 2.45183 18.79159 -0.004339 -0.016207 -0.010823 6.35854 7.41064 12.31008 0.013912 -0.006973 0.007634 4.47611 7.40213 18.79159 -0.004339 -0.016207 -0.010823 2.75331 2.46034 12.31008 0.013912 -0.006973 0.007634 3.31355 8.73735 20.48485 -0.006541 -0.006708 0.002700 3.92669 0.36512 11.76249 0.004361 -0.017030 -0.008182 6.91878 3.78706 20.48485 -0.006541 -0.006708 0.002700 0.32146 5.31542 11.76249 0.004361 -0.017030 -0.008182 3.10794 9.34265 18.14578 -0.004356 -0.019888 -0.000364 3.60181 0.99323 14.09322 0.005215 -0.003629 -0.002651 6.71317 4.39235 18.14578 -0.004356 -0.019888 -0.000364 -0.00343 5.94352 14.09322 0.005215 -0.003629 -0.002651 2.06658 7.27848 18.95350 0.012794 0.010645 -0.008119 5.15253 2.28043 12.70415 -0.010638 -0.001772 -0.003325 5.67181 2.32818 18.95350 0.012794 0.010645 -0.008119 1.54730 7.23073 12.70415 -0.010638 -0.001772 -0.003325 1.15510 0.62628 16.55247 -0.007651 0.000324 0.000376 5.44168 8.78955 14.21596 -0.003485 -0.010163 -0.015973 4.76033 5.57658 16.55247 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1.45505 7.86529 15.49874 -0.000859 0.001942 0.001906 6.11448 1.99937 13.80851 -0.002651 0.001365 -0.006938 5.06029 2.91500 15.49874 -0.000859 0.001942 0.001906 2.50925 6.94967 13.80851 -0.002651 0.001365 -0.006938 0.19134 7.03942 15.16770 0.011305 0.005268 0.009586 0.33343 2.37571 14.45174 0.002613 0.002236 0.003125 3.79658 2.08913 15.16770 0.011305 0.005268 0.009586 3.93867 7.32600 14.45174 0.002613 0.002236 0.003125 1.09738 1.17801 19.86066 0.002816 -0.005444 0.001617 1.19506 6.95040 21.67345 -0.003047 -0.011587 -0.002006 4.70261 6.12831 19.86066 0.002816 -0.005444 0.001617 4.80029 2.00011 21.67345 -0.003047 -0.011587 -0.002006 2.07507 0.05438 20.45798 -0.002681 0.000423 -0.001590 2.07598 8.19795 21.56385 -0.007154 0.006231 0.008211 5.68031 5.00468 20.45798 -0.002681 0.000423 -0.001590 5.68122 3.24765 21.56385 -0.007154 0.006231 0.008211 0.93738 4.95952 20.55400 -0.000406 -0.001760 0.001129 0.97864 3.21074 21.56234 -0.008368 -0.003574 -0.004376 4.54262 0.00923 20.55400 -0.000406 -0.001760 0.001129 4.58388 8.16103 21.56234 -0.008368 -0.003574 -0.004376 1.91284 6.10304 19.96591 0.000154 -0.004439 -0.001026 1.83400 1.96147 21.70254 -0.007676 -0.010579 -0.006385 5.51808 1.15274 19.96591 0.000154 -0.004439 -0.001026 5.43924 6.91177 21.70254 -0.007676 -0.010579 -0.006385 2.69792 5.69500 23.44401 0.005112 0.003636 -0.002356 2.46874 3.17122 18.89277 0.002047 0.000952 0.003169 6.30315 0.74470 23.44401 0.005112 0.003636 -0.002356 6.07398 8.12152 18.89277 0.002047 0.000952 0.003169 -0.05647 -0.49768 23.86436 -0.017190 0.012289 -0.003756 0.47259 7.98805 18.91118 0.011538 -0.005697 -0.009580 3.54876 4.45261 23.86436 -0.017190 0.012289 -0.003756 4.07783 3.03775 18.91118 0.011538 -0.005697 -0.009580 ----------------------------------------------------------------------------------- total drift: 0.060382 0.005475 0.005170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7884636561 eV energy without entropy= -504.7884636538 energy(sigma->0) = -504.78846365 d Force = 0.5191866E-04[ 0.207E-04, 0.831E-04] d Energy = 0.6096264E-04-0.904E-05 d Force =-0.1917475E+01[-0.192E+01,-0.192E+01] d Ewald =-0.1917475E+01-0.170E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1494409E-03 (-0.3019946E-02) number of electron 319.9999999 magnetization augmentation part 24.2902608 magnetization free energy = -0.499476139799E+03 energy without entropy= -0.499476139796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5580472E-04 (-0.6484322E-04) number of electron 319.9999999 magnetization augmentation part 24.2901343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 0.9579 free energy = -0.499476195603E+03 energy without entropy= -0.499476195601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3849960E-05 (-0.1495973E-05) number of electron 319.9999999 magnetization augmentation part 24.2901343 magnetization free energy = -0.499476191753E+03 energy without entropy= -0.499476191751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6394 2 -41.6394 3 -44.6083 4 -44.6083 5-100.0764 6 -96.0228 7-100.0764 8 -96.0228 9 -79.8457 10 -75.6849 11 -79.8457 12 -75.6849 13 -80.1734 14 -75.2911 15 -80.1734 16 -75.2911 17 -79.4060 18 -76.1713 19 -79.4060 20 -76.1713 21 -79.7618 22 -75.9305 23 -79.7618 24 -75.9305 25 -78.5546 26 -77.0947 27 -78.5546 28 -77.0947 29 -78.4442 30 -76.6343 31 -78.4442 32 -76.6343 33 -77.5496 34 -77.2976 35 -77.5496 36 -77.2976 37 -80.7451 38 -80.7447 39 -80.7451 40 -80.7447 41 -80.7115 42 -80.5607 43 -80.7115 44 -80.5607 45 -81.6504 46 -79.8988 47 -81.6504 48 -79.8988 49 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78665.10507 79034.75046-85562.18141 -403.84539 392.79582 320.17554 Hartree 83437.58137 83760.99612-77804.47187 -202.07297 191.41342 184.87362 E(xc) -1470.63220 -1470.14046 -1473.73505 -1.00782 1.05194 0.86499 Local ************************159001.29072 565.72703 -543.83695 -477.65561 n-local -842.94038 -835.56329 -856.82621 -2.86281 0.85769 1.10578 augment 207.01736 208.92118 219.97663 2.56881 -2.62114 -1.67482 Kinetic 6066.77986 6080.83892 6265.98745 41.97302 -39.37399 -28.51632 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73630 -6.50186 -5.86676 0.08554 -0.09512 -0.01679 ------------------------------------------------------------------------------------- Total 3.05212 0.66316 -3.08785 0.56542 0.19167 -0.84362 in kB 2.63460 0.57244 -2.66544 0.48807 0.16545 -0.72821 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 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-.247E+02 0.201E+01 -.634E+01 0.269E+01 0.386E+01 -.131E-03 0.127E-03 0.831E-03 ----------------------------------------------------------------------------------------------- -.157E+01 0.441E+02 0.146E+03 0.242E-12 -.274E-12 -.165E-11 0.169E+01 -.441E+02 -.146E+03 -.481E-01 0.125E-01 0.615E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19558 -0.12966 15.13012 0.009038 -0.000056 0.001211 3.40966 4.82064 15.13012 0.009038 -0.000056 0.001211 6.92724 9.13915 21.22518 0.003022 -0.002691 0.009510 3.32201 4.18886 21.22518 0.003022 -0.002691 0.009510 3.23270 8.19233 19.01207 -0.005623 0.020977 0.002851 3.84802 1.51742 12.62455 0.005996 0.016779 -0.004269 6.83793 3.24203 19.01207 -0.005623 0.020977 0.002851 0.24279 6.46771 12.62455 0.005996 0.016779 -0.004269 0.87058 2.45189 18.79149 -0.002285 -0.014424 -0.008615 6.35907 7.41065 12.31011 0.005391 -0.004309 0.006216 4.47581 7.40218 18.79149 -0.002285 -0.014424 -0.008615 2.75384 2.46036 12.31011 0.005391 -0.004309 0.006216 3.31327 8.73719 20.48486 -0.003110 -0.003353 0.008139 3.92699 0.36504 11.76251 0.002380 -0.010131 -0.004041 6.91851 3.78690 20.48486 -0.003110 -0.003353 0.008139 0.32176 5.31534 11.76251 0.002380 -0.010131 -0.004041 3.10782 9.34264 18.14584 -0.002749 -0.012076 -0.001904 3.60226 0.99318 14.09316 0.001745 -0.003291 -0.000528 6.71305 4.39234 18.14584 -0.002749 -0.012076 -0.001904 -0.00297 5.94347 14.09316 0.001745 -0.003291 -0.000528 2.06651 7.27863 18.95322 0.010350 0.011686 -0.006821 5.15282 2.28054 12.70422 -0.012458 -0.004554 -0.004174 5.67174 2.32834 18.95322 0.010350 0.011686 -0.006821 1.54759 7.23084 12.70422 -0.012458 -0.004554 -0.004174 1.15492 0.62644 16.55261 0.001293 -0.013128 -0.003655 5.44182 8.78929 14.21584 -0.004434 -0.008665 -0.009588 4.76015 5.57673 16.55261 0.001293 -0.013128 -0.003655 1.83659 3.83900 14.21584 -0.004434 -0.008665 -0.009588 1.87150 5.14532 16.64110 0.004242 -0.018523 0.003107 4.90184 4.62698 13.84899 -0.008356 0.001312 0.006781 5.47673 0.19503 16.64110 0.004242 -0.018523 0.003107 1.29661 9.57728 13.84899 -0.008356 0.001312 0.006781 0.54855 7.73001 15.86347 -0.000920 0.003431 -0.000100 6.71156 1.89454 14.65849 0.007079 -0.007158 0.011022 4.15379 2.77971 15.86347 -0.000920 0.003431 -0.000100 3.10632 6.84483 14.65849 0.007079 -0.007158 0.011022 1.25327 0.58192 20.65657 0.003550 0.002441 -0.002013 1.23260 7.88819 22.00108 0.001046 -0.000722 -0.008620 4.85851 5.53221 20.65657 0.003550 0.002441 -0.002013 4.83784 2.93790 22.00108 0.001046 -0.000722 -0.008620 1.74634 5.50425 20.77608 -0.008246 -0.000295 -0.005665 1.82783 2.91191 21.98320 0.009878 0.007857 -0.000487 5.35158 0.55396 20.77608 -0.008246 -0.000295 -0.005665 5.43307 7.86221 21.98320 0.009878 0.007857 -0.000487 3.42418 5.11353 23.16124 -0.001592 0.004119 -0.009780 3.28962 3.37921 19.39768 0.001473 0.007528 0.005359 7.02941 0.16323 23.16124 -0.001592 0.004119 -0.009780 6.89485 8.32951 19.39768 0.001473 0.007528 0.005359 0.94130 1.34699 17.17146 0.003526 0.000873 0.005118 5.77494 8.25719 13.38023 0.006213 -0.005594 -0.001241 4.54654 6.29728 17.17146 0.003526 0.000873 0.005118 2.16971 3.30690 13.38023 0.006213 -0.005594 -0.001241 1.86946 0.10730 16.97018 -0.007302 0.009261 0.008256 4.75793 9.44482 13.91740 0.000653 0.004322 0.002970 5.47470 5.05760 16.97018 -0.007302 0.009261 0.008256 1.15269 4.49452 13.91740 0.000653 0.004322 0.002970 1.16258 4.57460 16.28773 0.004994 0.010877 0.002850 5.75959 5.14077 13.89627 0.001744 0.001932 0.003326 4.76782 9.52489 16.28773 0.004994 0.010877 0.002850 2.15435 0.19047 13.89627 0.001744 0.001932 0.003326 1.49358 6.05323 16.55465 -0.002726 -0.007615 0.001152 5.00890 3.85531 13.21996 0.002490 -0.002361 -0.003157 5.09881 1.10294 16.55465 -0.002726 -0.007615 0.001152 1.40366 8.80560 13.21996 0.002490 -0.002361 -0.003157 1.45540 7.86514 15.49893 -0.006847 0.001145 0.004030 6.11460 1.99927 13.80860 -0.002387 0.001267 -0.005887 5.06064 2.91485 15.49893 -0.006847 0.001145 0.004030 2.50936 6.94957 13.80860 -0.002387 0.001267 -0.005887 0.19157 7.03962 15.16785 0.009473 0.002525 0.006743 0.33347 2.37553 14.45198 0.006317 0.004224 0.002238 3.79681 2.08933 15.16785 0.009473 0.002525 0.006743 3.93870 7.32583 14.45198 0.006317 0.004224 0.002238 1.09732 1.17794 19.86054 0.001726 -0.002533 -0.000618 1.19489 6.95024 21.67320 -0.002858 -0.002419 0.000876 4.70256 6.12823 19.86054 0.001726 -0.002533 -0.000618 4.80013 1.99995 21.67320 -0.002858 -0.002419 0.000876 2.07493 0.05433 20.45795 -0.007755 0.003927 0.000219 2.07577 8.19789 21.56394 -0.005080 0.007664 0.006966 5.68017 5.00462 20.45795 -0.007755 0.003927 0.000219 5.68101 3.24760 21.56394 -0.005080 0.007664 0.006966 0.93725 4.95940 20.55377 0.003447 0.001610 0.002508 0.97851 3.21073 21.56234 -0.005999 -0.003524 -0.002779 4.54249 0.00911 20.55377 0.003447 0.001610 0.002508 4.58374 8.16102 21.56234 -0.005999 -0.003524 -0.002779 1.91262 6.10285 19.96566 0.001429 0.000192 -0.006561 1.83383 1.96141 21.70271 -0.007211 -0.002026 -0.004329 5.51786 1.15255 19.96566 0.001429 0.000192 -0.006561 5.43907 6.91170 21.70271 -0.007211 -0.002026 -0.004329 2.69815 5.69579 23.44353 0.004716 0.004517 -0.002845 2.46864 3.17152 18.89262 -0.004709 -0.001383 -0.002215 6.30338 0.74549 23.44353 0.004716 0.004517 -0.002845 6.07388 8.12181 18.89262 -0.004709 -0.001383 -0.002215 -0.05809 -0.49764 23.86431 -0.014958 0.003832 0.004534 0.47265 7.98820 18.91101 0.004395 -0.003466 -0.006090 3.54715 4.45265 23.86431 -0.014958 0.003832 0.004534 4.07788 3.03790 18.91101 0.004395 -0.003466 -0.006090 ----------------------------------------------------------------------------------- total drift: 0.073790 -0.002185 0.010937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7886772794 eV energy without entropy= -504.7886772769 energy(sigma->0) = -504.78867728 d Force = 0.2102307E-03[ 0.160E-03, 0.261E-03] d Energy = 0.2136233E-03-0.339E-05 d Force =-0.2178506E+01[-0.218E+01,-0.218E+01] d Ewald =-0.2178506E+01 0.168E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000214 1 .order -0.000210 -0.000261 -0.000160 (g-gl).g = 0.969E-03 g.g = 0.983E-03 gl.gl = 0.221E-02 g(Force) = 0.983E-03 g(Stress)= 0.000E+00 ortho = 0.189E-03 gamma = 0.43786 trial = 0.24455 opt step = 0.63248 (harmonic = 0.63248) maximal distance =0.00204879 next E = -504.788801 (d E = -0.00034) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1030098E-04 (-0.7569231E-02) number of electron 319.9999999 magnetization augmentation part 24.2903646 magnetization free energy = -0.499476185302E+03 energy without entropy= -0.499476185300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1354574E-03 (-0.1589913E-03) number of electron 319.9999999 magnetization augmentation part 24.2901702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9608 0.9608 free energy = -0.499476320760E+03 energy without entropy= -0.499476320757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1015366E-04 (-0.3776349E-05) number of electron 319.9999999 magnetization augmentation part 24.2903617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 1.0009 1.9313 free energy = -0.499476310606E+03 energy without entropy= -0.499476310603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8901334E-06 (-0.2941692E-05) number of electron 319.9999999 magnetization augmentation part 24.2903617 magnetization free energy = -0.499476309716E+03 energy without entropy= -0.499476309713E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6396 2 -41.6396 3 -44.6107 4 -44.6107 5-100.0758 6 -96.0213 7-100.0758 8 -96.0213 9 -79.8443 10 -75.6886 11 -79.8443 12 -75.6886 13 -80.1775 14 -75.2871 15 -80.1775 16 -75.2871 17 -79.4068 18 -76.1716 19 -79.4068 20 -76.1716 21 -79.7599 22 -75.9263 23 -79.7599 24 -75.9263 25 -78.5552 26 -77.0953 27 -78.5552 28 -77.0953 29 -78.4442 30 -76.6351 31 -78.4442 32 -76.6351 33 -77.5523 34 -77.2965 35 -77.5523 36 -77.2965 37 -80.7473 38 -80.7462 39 -80.7473 40 -80.7462 41 -80.7157 42 -80.5625 43 -80.7157 44 -80.5625 45 -81.6518 46 -79.8998 47 -81.6518 48 -79.8998 49 -42.4991 50 -39.3883 51 -42.4991 52 -39.3883 53 -42.3214 54 -40.5075 55 -42.3214 56 -40.5075 57 -42.3016 58 -39.8443 59 -42.3016 60 -39.8443 61 -41.9301 62 -39.7628 63 -41.9301 64 -39.7628 65 -41.3606 66 -39.6732 67 -41.3606 68 -39.6732 69 -40.0308 70 -41.0291 71 -40.0308 72 -41.0291 73 -43.7495 74 -44.1933 75 -43.7495 76 -44.1933 77 -44.1088 78 -44.1275 79 -44.1088 80 -44.1275 81 -44.0299 82 -44.0897 83 -44.0299 84 -44.0897 85 -43.4709 86 -44.0418 87 -43.4709 88 -44.0418 89 -45.5152 90 -43.2943 91 -45.5152 92 -43.2943 93 -45.4747 94 -43.2436 95 -45.4747 96 -43.2436 E-fermi : -1.7111 XC(G=0): -4.2393 alpha+bet : -3.1374 Fermi energy: -1.7110515303 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5250 2.00000 2 -28.5070 2.00000 3 -26.3574 2.00000 4 -26.3483 2.00000 5 -25.7229 2.00000 6 -25.6277 2.00000 7 -25.5194 2.00000 8 -25.4393 2.00000 9 -25.4205 2.00000 10 -25.1921 2.00000 11 -25.0662 2.00000 12 -25.0203 2.00000 13 -24.6209 2.00000 14 -24.6134 2.00000 15 -24.4322 2.00000 16 -24.4102 2.00000 17 -24.3850 2.00000 18 -24.3645 2.00000 19 -24.3241 2.00000 20 -24.3120 2.00000 21 -24.1433 2.00000 22 -24.0410 2.00000 23 -23.3210 2.00000 24 -23.2968 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-1473.73883 -1.00907 1.05208 0.86462 Local ************************159006.67693 566.17847 -543.63396 -477.34724 n-local -842.94742 -835.54333 -856.82699 -2.88698 0.84684 1.10821 augment 207.02704 208.91951 219.97702 2.56769 -2.62311 -1.67569 Kinetic 6066.90103 6080.79993 6265.96518 41.99453 -39.38115 -28.53809 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73696 -6.50345 -5.86751 0.08569 -0.09459 -0.01662 ------------------------------------------------------------------------------------- Total 3.01413 0.64279 -2.99930 0.56432 0.14435 -0.85609 in kB 2.60180 0.55486 -2.58901 0.48712 0.12461 -0.73898 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 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----------------------------------------------------------------------------------------------- -.163E+01 0.441E+02 0.146E+03 0.199E-12 0.544E-12 0.322E-11 0.167E+01 -.441E+02 -.146E+03 0.901E-02 0.374E-02 0.636E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19526 -0.13011 15.13020 0.008657 0.001568 0.001885 3.40997 4.82019 15.13020 0.008657 0.001568 0.001885 6.92691 9.13912 21.22491 0.004927 -0.001891 0.010455 3.32168 4.18882 21.22491 0.004927 -0.001891 0.010455 3.23246 8.19267 19.01231 -0.004765 0.000590 -0.010315 3.84831 1.51757 12.62467 0.032244 -0.006524 -0.014769 6.83770 3.24237 19.01231 -0.004765 0.000590 -0.010315 0.24308 6.46786 12.62467 0.032244 -0.006524 -0.014769 0.87010 2.45197 18.79132 -0.000179 -0.011753 -0.005116 6.35991 7.41068 12.31015 -0.014583 0.006124 0.002866 4.47534 7.40226 18.79132 -0.000179 -0.011753 -0.005116 2.75467 2.46038 12.31015 -0.014583 0.006124 0.002866 3.31283 8.73694 20.48489 -0.001322 0.003987 0.017273 3.92747 0.36491 11.76255 0.001836 0.002215 0.003984 6.91807 3.78664 20.48489 -0.001322 0.003987 0.017273 0.32224 5.31520 11.76255 0.001836 0.002215 0.003984 3.10763 9.34262 18.14594 -0.003135 0.002026 -0.005161 3.60298 0.99310 14.09307 -0.004364 -0.005129 0.004663 6.71286 4.39232 18.14594 -0.003135 0.002026 -0.005161 -0.00225 5.94339 14.09307 -0.004364 -0.005129 0.004663 2.06640 7.27889 18.95277 0.004662 0.009362 -0.001290 5.15328 2.28072 12.70434 -0.014871 -0.007136 -0.003752 5.67164 2.32859 18.95277 0.004662 0.009362 -0.001290 1.54805 7.23102 12.70434 -0.014871 -0.007136 -0.003752 1.15462 0.62669 16.55283 0.018252 -0.038017 -0.011492 5.44205 8.78889 14.21565 -0.002019 -0.006038 0.001768 4.75986 5.57698 16.55283 0.018252 -0.038017 -0.011492 1.83682 3.83860 14.21565 -0.002019 -0.006038 0.001768 1.87182 5.14426 16.64157 -0.014752 -0.000832 -0.001353 4.90215 4.62709 13.84915 -0.003415 0.011959 0.012345 5.47706 0.19397 16.64157 -0.014752 -0.000832 -0.001353 1.29691 9.57739 13.84915 -0.003415 0.011959 0.012345 0.54863 7.73022 15.86342 0.012562 0.008826 0.001739 6.71181 1.89423 14.65885 -0.006478 -0.008487 0.006581 4.15387 2.77992 15.86342 0.012562 0.008826 0.001739 3.10657 6.84453 14.65885 -0.006478 -0.008487 0.006581 1.25307 0.58229 20.65659 0.015535 -0.009295 0.001294 1.23226 7.88828 22.00094 -0.004489 -0.018850 -0.012048 4.85830 5.53259 20.65659 0.015535 -0.009295 0.001294 4.83749 2.93799 22.00094 -0.004489 -0.018850 -0.012048 1.74618 5.50445 20.77559 -0.018690 -0.012183 0.004848 1.82778 2.91224 21.98335 0.003874 -0.005723 -0.006729 5.35141 0.55415 20.77559 -0.018690 -0.012183 0.004848 5.43302 7.86253 21.98335 0.003874 -0.005723 -0.006729 3.42391 5.11361 23.16130 -0.003364 0.016946 -0.025840 3.28918 3.37934 19.39735 0.026111 0.007261 0.008069 7.02915 0.16331 23.16130 -0.003364 0.016946 -0.025840 6.89441 8.32964 19.39735 0.026111 0.007261 0.008069 0.94131 1.34704 17.17128 -0.003159 0.018943 0.018630 5.77554 8.25691 13.38044 0.004323 -0.005746 -0.007098 4.54654 6.29733 17.17128 -0.003159 0.018943 0.018630 2.17030 3.30662 13.38044 0.004323 -0.005746 -0.007098 1.86960 0.10782 16.97055 -0.015194 0.013803 0.002317 4.75836 9.44470 13.91755 -0.000601 0.004642 -0.001093 5.47484 5.05812 16.97055 -0.015194 0.013803 0.002317 1.15312 4.49441 13.91755 -0.000601 0.004642 -0.001093 1.16260 4.57396 16.28753 0.012763 0.014536 0.006340 5.76003 5.14087 13.89648 -0.001507 0.000516 0.003452 4.76783 9.52426 16.28753 0.012763 0.014536 0.006340 2.15479 0.19057 13.89648 -0.001507 0.000516 0.003452 1.49367 6.05263 16.55512 0.007734 -0.027848 0.003455 5.00948 3.85570 13.22021 0.002593 -0.010342 -0.009241 5.09890 1.10234 16.55512 0.007734 -0.027848 0.003455 1.40424 8.80600 13.22021 0.002593 -0.010342 -0.009241 1.45596 7.86491 15.49924 -0.015816 -0.000483 0.007295 6.11477 1.99912 13.80875 -0.001409 0.000909 -0.004239 5.06120 2.91462 15.49924 -0.015816 -0.000483 0.007295 2.50954 6.94941 13.80875 -0.001409 0.000909 -0.004239 0.19194 7.03994 15.16808 0.006991 -0.002307 0.001819 0.33353 2.37525 14.45236 0.012694 0.007190 0.000870 3.79718 2.08965 15.16808 0.006991 -0.002307 0.001819 3.93876 7.32554 14.45236 0.012694 0.007190 0.000870 1.09724 1.17781 19.86035 0.000243 0.002466 -0.004976 1.19463 6.94999 21.67280 -0.002215 0.012268 0.005300 4.70247 6.12811 19.86035 0.000243 0.002466 -0.004976 4.79987 1.99970 21.67280 -0.002215 0.012268 0.005300 2.07472 0.05424 20.45789 -0.015590 0.009417 0.003076 2.07544 8.19780 21.56407 -0.001111 0.009747 0.004804 5.67995 5.00453 20.45789 -0.015590 0.009417 0.003076 5.68068 3.24750 21.56407 -0.001111 0.009747 0.004804 0.93704 4.95921 20.55342 0.010103 0.006796 0.004794 0.97829 3.21072 21.56233 -0.001757 -0.003703 -0.000422 4.54228 0.00892 20.55342 0.010103 0.006796 0.004794 4.58352 8.16101 21.56233 -0.001757 -0.003703 -0.000422 1.91227 6.10255 19.96526 0.004103 0.007778 -0.015980 1.83357 1.96131 21.70296 -0.006085 0.011522 -0.001117 5.51751 1.15226 19.96526 0.004103 0.007778 -0.015980 5.43880 6.91160 21.70296 -0.006085 0.011522 -0.001117 2.69851 5.69704 23.44277 0.004827 0.005651 -0.003807 2.46848 3.17199 18.89237 -0.015629 -0.005279 -0.011252 6.30374 0.74675 23.44277 0.004827 0.005651 -0.003807 6.07372 8.12228 18.89237 -0.015629 -0.005279 -0.011252 -0.06065 -0.49758 23.86423 -0.011710 -0.009634 0.017485 0.47273 7.98844 18.91074 -0.006824 0.000151 -0.000317 3.54459 4.45271 23.86423 -0.011710 -0.009634 0.017485 4.07797 3.03814 18.91074 -0.006824 0.000151 -0.000317 ----------------------------------------------------------------------------------- total drift: 0.049638 0.004289 0.026069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7888089558 eV energy without entropy= -504.7888089526 energy(sigma->0) = -504.78880895 d Force = 0.1169334E-03[-0.197E-04, 0.254E-03] d Energy = 0.1316764E-03-0.147E-04 d Force =-0.3454937E+01[-0.345E+01,-0.346E+01] d Ewald =-0.3454938E+01 0.677E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1116388E-03 (-0.1763014E-02) number of electron 319.9999999 magnetization augmentation part 24.2904080 magnetization free energy = -0.499476422245E+03 energy without entropy= -0.499476422242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3495502E-04 (-0.3819259E-04) number of electron 319.9999999 magnetization augmentation part 24.2903506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 0.9176 free energy = -0.499476457200E+03 energy without entropy= -0.499476457197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8765674E-06 (-0.8874955E-06) number of electron 319.9999999 magnetization augmentation part 24.2903506 magnetization free energy = -0.499476456323E+03 energy without entropy= -0.499476456320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6395 2 -41.6395 3 -44.6113 4 -44.6113 5-100.0764 6 -96.0212 7-100.0764 8 -96.0212 9 -79.8430 10 -75.6865 11 -79.8430 12 -75.6865 13 -80.1790 14 -75.2869 15 -80.1790 16 -75.2869 17 -79.4076 18 -76.1702 19 -79.4076 20 -76.1702 21 -79.7598 22 -75.9286 23 -79.7598 24 -75.9286 25 -78.5554 26 -77.0949 27 -78.5554 28 -77.0949 29 -78.4457 30 -76.6351 31 -78.4457 32 -76.6351 33 -77.5530 34 -77.2968 35 -77.5530 36 -77.2968 37 -80.7482 38 -80.7466 39 -80.7482 40 -80.7466 41 -80.7163 42 -80.5637 43 -80.7163 44 -80.5637 45 -81.6522 46 -79.8996 47 -81.6522 48 -79.8996 49 -42.4972 50 -39.3887 51 -42.4972 52 -39.3887 53 -42.3235 54 -40.5067 55 -42.3235 56 -40.5067 57 -42.3034 58 -39.8440 59 -42.3034 60 -39.8440 61 -41.9295 62 -39.7622 63 -41.9295 64 -39.7622 65 -41.3619 66 -39.6717 67 -41.3619 68 -39.6717 69 -40.0322 70 -41.0279 71 -40.0322 72 -41.0279 73 -43.7499 74 -44.1940 75 -43.7499 76 -44.1940 77 -44.1105 78 -44.1286 79 -44.1105 80 -44.1286 81 -44.0320 82 -44.0898 83 -44.0320 84 -44.0898 85 -43.4717 86 -44.0415 87 -43.4717 88 -44.0415 89 -45.5163 90 -43.2932 91 -45.5163 92 -43.2932 93 -45.4736 94 -43.2428 95 -45.4736 96 -43.2428 E-fermi : -1.7114 XC(G=0): -4.2376 alpha+bet : -3.1374 Fermi energy: -1.7114391354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5260 2.00000 2 -28.5081 2.00000 3 -26.3578 2.00000 4 -26.3486 2.00000 5 -25.7238 2.00000 6 -25.6285 2.00000 7 -25.5204 2.00000 8 -25.4401 2.00000 9 -25.4213 2.00000 10 -25.1929 2.00000 11 -25.0670 2.00000 12 -25.0210 2.00000 13 -24.6208 2.00000 14 -24.6132 2.00000 15 -24.4324 2.00000 16 -24.4104 2.00000 17 -24.3845 2.00000 18 -24.3643 2.00000 19 -24.3246 2.00000 20 -24.3127 2.00000 21 -24.1449 2.00000 22 -24.0423 2.00000 23 -23.3215 2.00000 24 -23.2973 2.00000 25 -23.1662 2.00000 26 -23.1637 2.00000 27 -22.1777 2.00000 28 -22.1774 2.00000 29 -21.8254 2.00000 30 -21.8190 2.00000 31 -21.6272 2.00000 32 -21.5451 2.00000 33 -21.2974 2.00000 34 -21.1902 2.00000 35 -20.3684 2.00000 36 -20.3076 2.00000 37 -20.2775 2.00000 38 -20.2484 2.00000 39 -20.1006 2.00000 40 -20.0261 2.00000 41 -14.8362 2.00000 42 -14.4417 2.00000 43 -14.2173 2.00000 44 -14.1941 2.00000 45 -13.8577 2.00000 46 -13.7323 2.00000 47 -13.4696 2.00000 48 -13.1357 2.00000 49 -12.9615 2.00000 50 -12.8486 2.00000 51 -12.8374 2.00000 52 -12.8095 2.00000 53 -12.6016 2.00000 54 -12.5685 2.00000 55 -12.0633 2.00000 56 -11.8525 2.00000 57 -11.7709 2.00000 58 -11.6317 2.00000 59 -11.5792 2.00000 60 -11.3289 2.00000 61 -11.2935 2.00000 62 -11.2166 2.00000 63 -11.0379 2.00000 64 -10.8783 2.00000 65 -10.8149 2.00000 66 -10.7254 2.00000 67 -10.7121 2.00000 68 -10.6856 2.00000 69 -10.5917 2.00000 70 -10.4732 2.00000 71 -10.4094 2.00000 72 -10.2332 2.00000 73 -10.1622 2.00000 74 -10.0506 2.00000 75 -10.0314 2.00000 76 -10.0225 2.00000 77 -9.9771 2.00000 78 -9.7670 2.00000 79 -9.7545 2.00000 80 -9.7508 2.00000 81 -9.7232 2.00000 82 -9.6087 2.00000 83 -9.5959 2.00000 84 -9.4718 2.00000 85 -9.1665 2.00000 86 -8.8702 2.00000 87 -8.7215 2.00000 88 -8.6832 2.00000 89 -8.5040 2.00000 90 -8.4922 2.00000 91 -8.4731 2.00000 92 -8.3565 2.00000 93 -8.3559 2.00000 94 -8.3229 2.00000 95 -8.2146 2.00000 96 -8.1660 2.00000 97 -8.0936 2.00000 98 -8.0875 2.00000 99 -7.9722 2.00000 100 -7.9678 2.00000 101 -7.9073 2.00000 102 -7.9056 2.00000 103 -7.8903 2.00000 104 -7.8321 2.00000 105 -7.8184 2.00000 106 -7.8119 2.00000 107 -7.7501 2.00000 108 -7.7402 2.00000 109 -7.7214 2.00000 110 -7.5229 2.00000 111 -7.5145 2.00000 112 -7.4777 2.00000 113 -7.4503 2.00000 114 -7.3240 2.00000 115 -7.1388 2.00000 116 -6.9458 2.00000 117 -6.7893 2.00000 118 -6.7703 2.00000 119 -6.7582 2.00000 120 -6.7216 2.00000 121 -6.7071 2.00000 122 -6.6781 2.00000 123 -6.4969 2.00000 124 -6.4824 2.00000 125 -6.3327 2.00000 126 -6.3137 2.00000 127 -6.2289 2.00000 128 -6.2278 2.00000 129 -6.1783 2.00000 130 -6.0462 2.00000 131 -6.0348 2.00000 132 -5.9743 2.00000 133 -5.3861 2.00000 134 -5.3346 2.00000 135 -5.3295 2.00000 136 -5.2089 2.00000 137 -5.0539 2.00000 138 -4.9934 2.00000 139 -4.8564 2.00000 140 -4.7600 2.00000 141 -4.5187 2.00000 142 -4.4858 2.00000 143 -4.4265 2.00000 144 -4.2841 2.00000 145 -4.2621 2.00000 146 -4.1596 2.00000 147 -3.9242 2.00000 148 -3.9006 2.00000 149 -3.7929 2.00000 150 -3.7923 2.00000 151 -3.6890 2.00000 152 -3.6718 2.00000 153 -3.5430 2.00000 154 -3.4225 2.00000 155 -2.4603 2.00000 156 -2.4001 2.00000 157 -2.2422 2.00000 158 -2.1405 2.00000 159 -1.9337 2.00000 160 -1.9075 2.00000 161 -1.5187 0.00000 162 -0.3096 0.00000 163 -0.0075 0.00000 164 0.3556 0.00000 165 1.0444 0.00000 166 1.2521 0.00000 167 1.4842 0.00000 168 1.8539 0.00000 169 1.9589 0.00000 170 1.9745 0.00000 171 1.9918 0.00000 172 2.2258 0.00000 173 2.4543 0.00000 174 2.5129 0.00000 175 2.6826 0.00000 176 2.7712 0.00000 177 2.8638 0.00000 178 2.9506 0.00000 179 3.0038 0.00000 180 3.0084 0.00000 181 3.0170 0.00000 182 3.1664 0.00000 183 3.1825 0.00000 184 3.2778 0.00000 185 3.3510 0.00000 186 3.4686 0.00000 187 3.5616 0.00000 188 3.7338 0.00000 189 3.7794 0.00000 190 3.7876 0.00000 191 3.8049 0.00000 192 3.9418 0.00000 193 4.1110 0.00000 194 4.1208 0.00000 195 4.1574 0.00000 196 4.2027 0.00000 197 4.2862 0.00000 198 4.4622 0.00000 199 4.5250 0.00000 200 4.6383 0.00000 201 4.7042 0.00000 202 4.9520 0.00000 203 4.9735 0.00000 204 5.0391 0.00000 205 5.1607 0.00000 206 5.2264 0.00000 207 5.2802 0.00000 208 5.2971 0.00000 209 5.3270 0.00000 210 5.3486 0.00000 211 5.4691 0.00000 212 5.4952 0.00000 213 5.5651 0.00000 214 5.5939 0.00000 215 5.6471 0.00000 216 5.6697 0.00000 217 5.7127 0.00000 218 5.7844 0.00000 219 5.8076 0.00000 220 5.8594 0.00000 221 5.8939 0.00000 222 5.9636 0.00000 223 5.9641 0.00000 224 6.0529 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.162E+01 0.440E+02 0.146E+03 -.462E-12 0.146E-12 -.279E-11 0.169E+01 -.441E+02 -.146E+03 -.235E-01 0.334E-01 0.475E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19506 -0.13032 15.13026 0.007490 0.001696 0.002333 3.41018 4.81998 15.13026 0.007490 0.001696 0.002333 6.92678 9.13909 21.22484 0.005446 -0.001096 0.009784 3.32155 4.18879 21.22484 0.005446 -0.001096 0.009784 3.23232 8.19284 19.01236 -0.001408 -0.007201 -0.011242 3.84864 1.51760 12.62464 0.026870 -0.010859 -0.013911 6.83756 3.24254 19.01236 -0.001408 -0.007201 -0.011242 0.24340 6.46789 12.62464 0.026870 -0.010859 -0.013911 0.86987 2.45194 18.79121 -0.000102 -0.009941 -0.003266 6.36023 7.41072 12.31019 -0.012974 0.005943 0.002217 4.47510 7.40224 18.79121 -0.000102 -0.009941 -0.003266 2.75500 2.46043 12.31019 -0.012974 0.005943 0.002217 3.31261 8.73684 20.48500 -0.000548 0.003309 0.014676 3.92772 0.36485 11.76259 0.003919 0.003476 0.003920 6.91784 3.78654 20.48500 -0.000548 0.003309 0.014676 0.32248 5.31515 11.76259 0.003919 0.003476 0.003920 3.10752 9.34262 18.14596 -0.003345 0.007903 -0.005845 3.60330 0.99303 14.09306 -0.003880 -0.003449 0.001575 6.71275 4.39233 18.14596 -0.003345 0.007903 -0.005845 -0.00193 5.94332 14.09306 -0.003880 -0.003449 0.001575 2.06638 7.27906 18.95254 -0.000560 0.007686 -0.000167 5.15342 2.28077 12.70437 -0.006833 -0.004527 -0.002688 5.67161 2.32877 18.95254 -0.000560 0.007686 -0.000167 1.54819 7.23106 12.70437 -0.006833 -0.004527 -0.002688 1.15459 0.62659 16.55288 0.012221 -0.028147 -0.006997 5.44215 8.78866 14.21557 -0.002891 -0.004271 0.004978 4.75982 5.57689 16.55288 0.012221 -0.028147 -0.006997 1.83692 3.83837 14.21557 -0.002891 -0.004271 0.004978 1.87190 5.14374 16.64179 -0.015268 0.002553 -0.001757 4.90228 4.62721 13.84930 -0.000524 0.007884 0.008857 5.47713 0.19345 16.64179 -0.015268 0.002553 -0.001757 1.29704 9.57751 13.84930 -0.000524 0.007884 0.008857 0.54874 7.73037 15.86340 0.011644 0.009713 0.003795 6.71189 1.89403 14.65906 -0.006321 -0.006291 0.003533 4.15397 2.78008 15.86340 0.011644 0.009713 0.003795 3.10666 6.84433 14.65906 -0.006321 -0.006291 0.003533 1.25306 0.58242 20.65661 0.012259 -0.006785 0.001534 1.23206 7.88822 22.00080 -0.006402 -0.019017 -0.010874 4.85830 5.53272 20.65661 0.012259 -0.006785 0.001534 4.83730 2.93793 22.00080 -0.006402 -0.019017 -0.010874 1.74599 5.50447 20.77537 -0.017232 -0.010224 0.002950 1.82778 2.91236 21.98338 -0.000852 -0.008237 -0.008464 5.35122 0.55417 20.77537 -0.017232 -0.010224 0.002950 5.43302 7.86266 21.98338 -0.000852 -0.008237 -0.008464 3.42376 5.11374 23.16118 -0.001658 0.009348 -0.020698 3.28912 3.37945 19.39724 0.023149 0.004985 0.005827 7.02900 0.16345 23.16118 -0.001658 0.009348 -0.020698 6.89435 8.32974 19.39724 0.023149 0.004985 0.005827 0.94130 1.34717 17.17130 -0.002698 0.014654 0.013745 5.77585 8.25675 13.38051 0.003767 -0.005980 -0.009464 4.54653 6.29747 17.17130 -0.002698 0.014654 0.013745 2.17062 3.30645 13.38051 0.003767 -0.005980 -0.009464 1.86958 0.10815 16.97074 -0.010059 0.009116 0.004300 4.75856 9.44468 13.91761 -0.000533 0.004045 -0.002008 5.47482 5.05845 16.97074 -0.010059 0.009116 0.004300 1.15333 4.49438 13.91761 -0.000533 0.004045 -0.002008 1.16268 4.57374 16.28746 0.011035 0.011729 0.005356 5.76023 5.14092 13.89660 -0.002079 0.001028 0.003919 4.76791 9.52403 16.28746 0.011035 0.011729 0.005356 2.15499 0.19062 13.89660 -0.002079 0.001028 0.003919 1.49376 6.05218 16.55537 0.009906 -0.029661 0.004311 5.00977 3.85584 13.22027 0.001412 -0.008219 -0.007403 5.09899 1.10189 16.55537 0.009906 -0.029661 0.004311 1.40454 8.80613 13.22027 0.001412 -0.008219 -0.007403 1.45614 7.86480 15.49943 -0.013920 0.000120 0.006981 6.11485 1.99905 13.80880 0.000525 0.000448 -0.000977 5.06138 2.91450 15.49943 -0.013920 0.000120 0.006981 2.50961 6.94934 13.80880 0.000525 0.000448 -0.000977 0.19216 7.04008 15.16821 0.005737 -0.003948 0.000311 0.33363 2.37515 14.45255 0.010658 0.005880 0.001807 3.79740 2.08979 15.16821 0.005737 -0.003948 0.000311 3.93887 7.32545 14.45255 0.010658 0.005880 0.001807 1.09720 1.17777 19.86023 0.000037 0.003343 -0.004341 1.19450 6.94994 21.67264 -0.002093 0.012524 0.005005 4.70243 6.12806 19.86023 0.000037 0.003343 -0.004341 4.79973 1.99964 21.67264 -0.002093 0.012524 0.005005 2.07452 0.05425 20.45788 -0.012860 0.008340 0.003102 2.07528 8.19781 21.56417 0.000177 0.010132 0.003926 5.67976 5.00455 20.45788 -0.012860 0.008340 0.003102 5.68051 3.24751 21.56417 0.000177 0.010132 0.003926 0.93700 4.95916 20.55327 0.007659 0.006010 0.004452 0.97817 3.21069 21.56233 0.000685 -0.003207 0.001089 4.54224 0.00886 20.55327 0.007659 0.006010 0.004452 4.58341 8.16098 21.56233 0.000685 -0.003207 0.001089 1.91213 6.10245 19.96497 0.003930 0.008323 -0.015642 1.83340 1.96132 21.70308 -0.005009 0.014143 -0.000316 5.51736 1.15216 19.96497 0.003930 0.008323 -0.015642 5.43864 6.91162 21.70308 -0.005009 0.014143 -0.000316 2.69871 5.69769 23.44238 0.002919 0.007849 -0.003921 2.46831 3.17218 18.89219 -0.011887 -0.004699 -0.009036 6.30394 0.74739 23.44238 0.002919 0.007849 -0.003921 6.07355 8.12248 18.89219 -0.011887 -0.004699 -0.009036 -0.06196 -0.49761 23.86430 -0.010882 -0.007170 0.014152 0.47273 7.98856 18.91061 -0.008628 0.000746 0.000581 3.54327 4.45269 23.86430 -0.010882 -0.007170 0.014152 4.07797 3.03826 18.91061 -0.008628 0.000746 0.000581 ----------------------------------------------------------------------------------- total drift: 0.044027 -0.014058 0.009671 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7889656789 eV energy without entropy= -504.7889656755 energy(sigma->0) = -504.78896568 d Force = 0.1490004E-03[ 0.137E-03, 0.161E-03] d Energy = 0.1567232E-03-0.772E-05 d Force =-0.1997579E+01[-0.200E+01,-0.200E+01] d Ewald =-0.1997580E+01 0.183E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000157 1 .order -0.000149 -0.000161 -0.000137 (g-gl).g = 0.155E-02 g.g = 0.143E-02 gl.gl = 0.983E-03 g(Force) = 0.143E-02 g(Stress)= 0.000E+00 ortho =-0.508E-04 gamma = 1.57469 trial = 0.11966 opt step = 0.47863 (harmonic = 0.79894) maximal distance =0.00257192 next E = -504.789347 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2785323E-04 (-0.1572294E-01) number of electron 319.9999998 magnetization augmentation part 24.2903907 magnetization free energy = -0.499476429347E+03 energy without entropy= -0.499476429343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2870630E-03 (-0.3210217E-03) number of electron 319.9999998 magnetization augmentation part 24.2902706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 0.9319 free energy = -0.499476716410E+03 energy without entropy= -0.499476716406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1273145E-04 (-0.7121440E-05) number of electron 319.9999998 magnetization augmentation part 24.2904241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 1.1065 1.6718 free energy = -0.499476703678E+03 energy without entropy= -0.499476703675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1541921E-06 (-0.5329700E-05) number of electron 319.9999998 magnetization augmentation part 24.2904241 magnetization free energy = -0.499476703833E+03 energy without entropy= -0.499476703829E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6383 2 -41.6383 3 -44.6127 4 -44.6127 5-100.0755 6 -96.0201 7-100.0755 8 -96.0201 9 -79.8411 10 -75.6876 11 -79.8411 12 -75.6876 13 -80.1804 14 -75.2849 15 -80.1804 16 -75.2849 17 -79.4089 18 -76.1679 19 -79.4089 20 -76.1679 21 -79.7582 22 -75.9293 23 -79.7582 24 -75.9293 25 -78.5554 26 -77.0930 27 -78.5554 28 -77.0930 29 -78.4461 30 -76.6350 31 -78.4461 32 -76.6350 33 -77.5547 34 -77.2950 35 -77.5547 36 -77.2950 37 -80.7497 38 -80.7476 39 -80.7497 40 -80.7476 41 -80.7191 42 -80.5649 43 -80.7191 44 -80.5649 45 -81.6534 46 -79.8989 47 -81.6534 48 -79.8989 49 -42.4911 50 -39.3887 51 -42.4911 52 -39.3887 53 -42.3289 54 -40.5043 55 -42.3289 56 -40.5043 57 -42.3063 58 -39.8421 59 -42.3063 60 -39.8421 61 -41.9309 62 -39.7613 63 -41.9309 64 -39.7613 65 -41.3643 66 -39.6681 67 -41.3643 68 -39.6681 69 -40.0366 70 -41.0243 71 -40.0366 72 -41.0243 73 -43.7498 74 -44.1947 75 -43.7498 76 -44.1947 77 -44.1151 78 -44.1315 79 -44.1151 80 -44.1315 81 -44.0369 82 -44.0893 83 -44.0369 84 -44.0893 85 -43.4730 86 -44.0403 87 -43.4730 88 -44.0403 89 -45.5184 90 -43.2888 91 -45.5184 92 -43.2888 93 -45.4714 94 -43.2402 95 -45.4714 96 -43.2402 E-fermi : -1.7118 XC(G=0): -4.2346 alpha+bet : -3.1374 Fermi energy: -1.7118168660 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5278 2.00000 2 -28.5099 2.00000 3 -26.3589 2.00000 4 -26.3497 2.00000 5 -25.7256 2.00000 6 -25.6303 2.00000 7 -25.5222 2.00000 8 -25.4416 2.00000 9 -25.4227 2.00000 10 -25.1948 2.00000 11 -25.0686 2.00000 12 -25.0223 2.00000 13 -24.6197 2.00000 14 -24.6119 2.00000 15 -24.4326 2.00000 16 -24.4106 2.00000 17 -24.3826 2.00000 18 -24.3633 2.00000 19 -24.3250 2.00000 20 -24.3136 2.00000 21 -24.1477 2.00000 22 -24.0444 2.00000 23 -23.3222 2.00000 24 -23.2979 2.00000 25 -23.1675 2.00000 26 -23.1651 2.00000 27 -22.1806 2.00000 28 -22.1804 2.00000 29 -21.8226 2.00000 30 -21.8160 2.00000 31 -21.6257 2.00000 32 -21.5436 2.00000 33 -21.2968 2.00000 34 -21.1895 2.00000 35 -20.3680 2.00000 36 -20.3066 2.00000 37 -20.2799 2.00000 38 -20.2500 2.00000 39 -20.0974 2.00000 40 -20.0242 2.00000 41 -14.8357 2.00000 42 -14.4412 2.00000 43 -14.2146 2.00000 44 -14.1913 2.00000 45 -13.8585 2.00000 46 -13.7337 2.00000 47 -13.4706 2.00000 48 -13.1369 2.00000 49 -12.9630 2.00000 50 -12.8465 2.00000 51 -12.8350 2.00000 52 -12.8104 2.00000 53 -12.6012 2.00000 54 -12.5686 2.00000 55 -12.0634 2.00000 56 -11.8533 2.00000 57 -11.7716 2.00000 58 -11.6313 2.00000 59 -11.5781 2.00000 60 -11.3304 2.00000 61 -11.2955 2.00000 62 -11.2172 2.00000 63 -11.0373 2.00000 64 -10.8772 2.00000 65 -10.8139 2.00000 66 -10.7258 2.00000 67 -10.7108 2.00000 68 -10.6844 2.00000 69 -10.5919 2.00000 70 -10.4759 2.00000 71 -10.4094 2.00000 72 -10.2352 2.00000 73 -10.1632 2.00000 74 -10.0503 2.00000 75 -10.0319 2.00000 76 -10.0250 2.00000 77 -9.9758 2.00000 78 -9.7676 2.00000 79 -9.7546 2.00000 80 -9.7502 2.00000 81 -9.7232 2.00000 82 -9.6094 2.00000 83 -9.5942 2.00000 84 -9.4706 2.00000 85 -9.1647 2.00000 86 -8.8713 2.00000 87 -8.7206 2.00000 88 -8.6844 2.00000 89 -8.5051 2.00000 90 -8.4938 2.00000 91 -8.4740 2.00000 92 -8.3583 2.00000 93 -8.3571 2.00000 94 -8.3242 2.00000 95 -8.2156 2.00000 96 -8.1660 2.00000 97 -8.0953 2.00000 98 -8.0877 2.00000 99 -7.9732 2.00000 100 -7.9682 2.00000 101 -7.9079 2.00000 102 -7.9065 2.00000 103 -7.8909 2.00000 104 -7.8326 2.00000 105 -7.8194 2.00000 106 -7.8116 2.00000 107 -7.7519 2.00000 108 -7.7407 2.00000 109 -7.7231 2.00000 110 -7.5237 2.00000 111 -7.5162 2.00000 112 -7.4788 2.00000 113 -7.4515 2.00000 114 -7.3234 2.00000 115 -7.1391 2.00000 116 -6.9467 2.00000 117 -6.7896 2.00000 118 -6.7695 2.00000 119 -6.7574 2.00000 120 -6.7221 2.00000 121 -6.7072 2.00000 122 -6.6777 2.00000 123 -6.4967 2.00000 124 -6.4823 2.00000 125 -6.3321 2.00000 126 -6.3123 2.00000 127 -6.2291 2.00000 128 -6.2284 2.00000 129 -6.1791 2.00000 130 -6.0453 2.00000 131 -6.0342 2.00000 132 -5.9731 2.00000 133 -5.3856 2.00000 134 -5.3345 2.00000 135 -5.3298 2.00000 136 -5.2089 2.00000 137 -5.0554 2.00000 138 -4.9950 2.00000 139 -4.8557 2.00000 140 -4.7589 2.00000 141 -4.5174 2.00000 142 -4.4849 2.00000 143 -4.4254 2.00000 144 -4.2840 2.00000 145 -4.2621 2.00000 146 -4.1584 2.00000 147 -3.9243 2.00000 148 -3.9007 2.00000 149 -3.7921 2.00000 150 -3.7920 2.00000 151 -3.6888 2.00000 152 -3.6706 2.00000 153 -3.5428 2.00000 154 -3.4221 2.00000 155 -2.4601 2.00000 156 -2.3997 2.00000 157 -2.2406 2.00000 158 -2.1390 2.00000 159 -1.9332 2.00000 160 -1.9070 2.00000 161 -1.5200 0.00000 162 -0.3106 0.00000 163 -0.0083 0.00000 164 0.3535 0.00000 165 1.0423 0.00000 166 1.2510 0.00000 167 1.4843 0.00000 168 1.8531 0.00000 169 1.9577 0.00000 170 1.9734 0.00000 171 1.9900 0.00000 172 2.2252 0.00000 173 2.4551 0.00000 174 2.5134 0.00000 175 2.6861 0.00000 176 2.7685 0.00000 177 2.8620 0.00000 178 2.9541 0.00000 179 3.0026 0.00000 180 3.0099 0.00000 181 3.0155 0.00000 182 3.1704 0.00000 183 3.1826 0.00000 184 3.2762 0.00000 185 3.3515 0.00000 186 3.4700 0.00000 187 3.5651 0.00000 188 3.7384 0.00000 189 3.7786 0.00000 190 3.7869 0.00000 191 3.8047 0.00000 192 3.9409 0.00000 193 4.1120 0.00000 194 4.1212 0.00000 195 4.1582 0.00000 196 4.2018 0.00000 197 4.2862 0.00000 198 4.4661 0.00000 199 4.5328 0.00000 200 4.6357 0.00000 201 4.7056 0.00000 202 4.9551 0.00000 203 4.9714 0.00000 204 5.0398 0.00000 205 5.1610 0.00000 206 5.2257 0.00000 207 5.2798 0.00000 208 5.2989 0.00000 209 5.3324 0.00000 210 5.3491 0.00000 211 5.4701 0.00000 212 5.4931 0.00000 213 5.5654 0.00000 214 5.5947 0.00000 215 5.6487 0.00000 216 5.6732 0.00000 217 5.7146 0.00000 218 5.7869 0.00000 219 5.8058 0.00000 220 5.8602 0.00000 221 5.8929 0.00000 222 5.9607 0.00000 223 5.9682 0.00000 224 6.0514 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5212 2.00000 2 -28.5122 2.00000 3 -26.3562 2.00000 4 -26.3515 2.00000 5 -25.7069 2.00000 6 -25.6611 2.00000 7 -25.4990 2.00000 8 -25.4604 2.00000 9 -25.3766 2.00000 10 -25.2630 2.00000 11 -25.0617 2.00000 12 -25.0394 2.00000 13 -24.6740 2.00000 14 -24.6618 2.00000 15 -24.4325 2.00000 16 -24.4261 2.00000 17 -24.4182 2.00000 18 -24.4151 2.00000 19 -24.2129 2.00000 20 -24.1798 2.00000 21 -24.1251 2.00000 22 -24.0470 2.00000 23 -23.3172 2.00000 24 -23.3049 2.00000 25 -23.1670 2.00000 26 -23.1657 2.00000 27 -22.1774 2.00000 28 -22.1771 2.00000 29 -21.8526 2.00000 30 -21.8524 2.00000 31 -21.5794 2.00000 32 -21.5381 2.00000 33 -21.2617 2.00000 34 -21.2111 2.00000 35 -20.3494 2.00000 36 -20.3134 2.00000 37 -20.2845 2.00000 38 -20.2748 2.00000 39 -20.0734 2.00000 40 -20.0369 2.00000 41 -14.8096 2.00000 42 -14.6338 2.00000 43 -14.2091 2.00000 44 -14.1970 2.00000 45 -13.8653 2.00000 46 -13.7865 2.00000 47 -13.3274 2.00000 48 -13.2687 2.00000 49 -13.0870 2.00000 50 -13.0254 2.00000 51 -12.7792 2.00000 52 -12.7539 2.00000 53 -12.5737 2.00000 54 -12.5074 2.00000 55 -11.9765 2.00000 56 -11.9237 2.00000 57 -11.5973 2.00000 58 -11.5197 2.00000 59 -11.4877 2.00000 60 -11.2802 2.00000 61 -11.2486 2.00000 62 -11.2310 2.00000 63 -10.9825 2.00000 64 -10.8847 2.00000 65 -10.8135 2.00000 66 -10.7650 2.00000 67 -10.7446 2.00000 68 -10.6439 2.00000 69 -10.5857 2.00000 70 -10.4947 2.00000 71 -10.2914 2.00000 72 -10.2176 2.00000 73 -10.1088 2.00000 74 -10.0734 2.00000 75 -10.0358 2.00000 76 -9.9947 2.00000 77 -9.9708 2.00000 78 -9.9664 2.00000 79 -9.7606 2.00000 80 -9.7432 2.00000 81 -9.6898 2.00000 82 -9.5858 2.00000 83 -9.5389 2.00000 84 -9.4393 2.00000 85 -9.1201 2.00000 86 -8.8785 2.00000 87 -8.8074 2.00000 88 -8.7088 2.00000 89 -8.5687 2.00000 90 -8.5359 2.00000 91 -8.3967 2.00000 92 -8.3671 2.00000 93 -8.3185 2.00000 94 -8.2870 2.00000 95 -8.2108 2.00000 96 -8.1331 2.00000 97 -8.1041 2.00000 98 -8.0945 2.00000 99 -8.0540 2.00000 100 -8.0344 2.00000 101 -8.0116 2.00000 102 -7.9740 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6.91167 21.70344 -0.001861 0.021389 0.001204 2.69932 5.69962 23.44120 -0.002410 0.014308 -0.005552 2.46781 3.17277 18.89163 -0.000398 -0.003076 -0.003274 6.30455 0.74932 23.44120 -0.002410 0.014308 -0.005552 6.07304 8.12307 18.89163 -0.000398 -0.003076 -0.003274 -0.06590 -0.49768 23.86448 -0.009536 0.000359 0.002224 0.47274 7.98891 18.91021 -0.014276 0.002286 0.002952 3.53934 4.45261 23.86448 -0.009536 0.000359 0.002224 4.07797 3.03861 18.91021 -0.014276 0.002286 0.002952 ----------------------------------------------------------------------------------- total drift: 0.036156 -0.013395 0.030061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7892440621 eV energy without entropy= -504.7892440582 energy(sigma->0) = -504.78924406 d Force = 0.2439006E-03[ 0.770E-04, 0.411E-03] d Energy = 0.2783832E-03-0.345E-04 d Force =-0.5990038E+01[-0.599E+01,-0.599E+01] d Ewald =-0.5990038E+01 0.715E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1271007E-03 (-0.1065684E-02) number of electron 319.9999998 magnetization augmentation part 24.2904907 magnetization free energy = -0.499476830779E+03 energy without entropy= -0.499476830775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2522826E-04 (-0.3036075E-04) number of electron 319.9999998 magnetization augmentation part 24.2906387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 free energy = -0.499476856007E+03 energy without entropy= -0.499476856004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2371780E-05 (-0.1469899E-05) number of electron 319.9999998 magnetization augmentation part 24.2906387 magnetization free energy = -0.499476853636E+03 energy without entropy= -0.499476853632E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6379 2 -41.6379 3 -44.6131 4 -44.6131 5-100.0763 6 -96.0206 7-100.0763 8 -96.0206 9 -79.8434 10 -75.6842 11 -79.8434 12 -75.6842 13 -80.1795 14 -75.2885 15 -80.1795 16 -75.2885 17 -79.4078 18 -76.1669 19 -79.4078 20 -76.1669 21 -79.7595 22 -75.9307 23 -79.7595 24 -75.9307 25 -78.5552 26 -77.0915 27 -78.5552 28 -77.0915 29 -78.4474 30 -76.6345 31 -78.4474 32 -76.6345 33 -77.5538 34 -77.2954 35 -77.5538 36 -77.2954 37 -80.7495 38 -80.7473 39 -80.7495 40 -80.7473 41 -80.7176 42 -80.5657 43 -80.7176 44 -80.5657 45 -81.6541 46 -79.8988 47 -81.6541 48 -79.8988 49 -42.4907 50 -39.3849 51 -42.4907 52 -39.3849 53 -42.3278 54 -40.5027 55 -42.3278 56 -40.5027 57 -42.3079 58 -39.8424 59 -42.3079 60 -39.8424 61 -41.9383 62 -39.7606 63 -41.9383 64 -39.7606 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----------------------------------------------------------------------------------------------- -.161E+01 0.437E+02 0.146E+03 0.355E-13 0.391E-12 -.296E-12 0.165E+01 -.437E+02 -.146E+03 0.162E-01 -.216E-01 -.150E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.19428 -0.13107 15.13048 0.001429 0.001572 0.003326 3.41095 4.81923 15.13048 0.001429 0.001572 0.003326 6.92637 9.13900 21.22466 0.006698 0.001794 0.006556 3.32113 4.18871 21.22466 0.006698 0.001794 0.006556 3.23188 8.19318 19.01244 0.002345 -0.007734 -0.014922 3.84994 1.51749 12.62444 -0.000887 -0.000120 0.002475 6.83712 3.24289 19.01244 0.002345 -0.007734 -0.014922 0.24470 6.46779 12.62444 -0.000887 -0.000120 0.002475 0.86908 2.45182 18.79082 0.008835 -0.005019 -0.000294 6.36126 7.41091 12.31034 -0.004686 -0.004659 0.002608 4.47431 7.40211 18.79082 0.008835 -0.005019 -0.000294 2.75603 2.46061 12.31034 -0.004686 -0.004659 0.002608 3.31185 8.73652 20.48552 0.005458 0.001266 0.003755 3.92865 0.36475 11.76278 0.007873 -0.002901 -0.005064 6.91709 3.78622 20.48552 0.005458 0.001266 0.003755 0.32341 5.31505 11.76278 0.007873 -0.002901 -0.005064 3.10709 9.34288 18.14593 -0.000678 0.014113 -0.000024 3.60439 0.99276 14.09302 -0.006596 -0.001910 0.000994 6.71233 4.39259 18.14593 -0.000678 0.014113 -0.000024 -0.00084 5.94305 14.09302 -0.006596 -0.001910 0.000994 2.06616 7.27970 18.95174 -0.014088 -0.002282 0.001905 5.15402 2.28096 12.70447 0.010241 0.000528 -0.003285 5.67140 2.32941 18.95174 -0.014088 -0.002282 0.001905 1.54879 7.23125 12.70447 0.010241 0.000528 -0.003285 1.15443 0.62627 16.55306 -0.002674 0.005297 0.006197 5.44250 8.78785 14.21542 -0.000815 0.000826 0.013399 4.75966 5.57657 16.55306 -0.002674 0.005297 0.006197 1.83727 3.83755 14.21542 -0.000815 0.000826 0.013399 1.87202 5.14203 16.64259 -0.004668 -0.001245 0.001622 4.90281 4.62766 13.84982 0.006480 -0.001342 -0.003346 5.47726 0.19173 16.64259 -0.004668 -0.001245 0.001622 1.29757 9.57796 13.84982 0.006480 -0.001342 -0.003346 0.54921 7.73103 15.86344 -0.001169 0.004250 0.009532 6.71212 1.89333 14.65974 -0.002829 0.003056 -0.008130 4.15445 2.78074 15.86344 -0.001169 0.004250 0.009532 3.10688 6.84362 14.65974 -0.002829 0.003056 -0.008130 1.25306 0.58284 20.65669 -0.003006 0.000085 -0.000647 1.23124 7.88781 22.00027 -0.005294 -0.006303 -0.000848 4.85830 5.53314 20.65669 -0.003006 0.000085 -0.000647 4.83647 2.93751 22.00027 -0.005294 -0.006303 -0.000848 1.74523 5.50450 20.77462 0.000638 -0.000068 -0.003118 1.82767 2.91266 21.98338 -0.007740 -0.005836 -0.007900 5.35047 0.55420 20.77462 0.000638 -0.000068 -0.003118 5.43290 7.86295 21.98338 -0.007740 -0.005836 -0.007900 3.42327 5.11417 23.16072 -0.001217 -0.004091 0.002425 3.28906 3.37984 19.39681 0.001504 0.001535 -0.001172 7.02850 0.16388 23.16072 -0.001217 -0.004091 0.002425 6.89430 8.33014 19.39681 0.001504 0.001535 -0.001172 0.94123 1.34767 17.17137 -0.001377 -0.000437 -0.003725 5.77701 8.25607 13.38058 0.000730 -0.005685 -0.013665 4.54647 6.29797 17.17137 -0.001377 -0.000437 -0.003725 2.17178 3.30577 13.38058 0.000730 -0.005685 -0.013665 1.86957 0.10932 16.97154 0.004765 -0.005849 0.008548 4.75931 9.44458 13.91780 0.001099 0.000119 -0.004036 5.47480 5.05961 16.97154 0.004765 -0.005849 0.008548 1.15408 4.49429 13.91780 0.001099 0.000119 -0.004036 1.16300 4.57293 16.28723 0.001180 -0.000252 -0.000631 5.76094 5.14112 13.89707 -0.001996 0.003322 0.004765 4.76824 9.52323 16.28723 0.001180 -0.000252 -0.000631 2.15571 0.19083 13.89707 -0.001996 0.003322 0.004765 1.49423 6.05020 16.55633 0.007579 -0.015115 0.004211 5.01084 3.85630 13.22049 -0.002847 -0.000733 -0.000661 5.09947 1.09990 16.55633 0.007579 -0.015115 0.004211 1.40560 8.80659 13.22049 -0.002847 -0.000733 -0.000661 1.45674 7.86439 15.50018 -0.001595 0.002901 0.003482 6.11519 1.99877 13.80906 0.005162 -0.001133 0.006352 5.06197 2.91410 15.50018 -0.001595 0.002901 0.003482 2.50996 6.94907 13.80906 0.005162 -0.001133 0.006352 0.19298 7.04052 15.16863 0.002776 -0.006504 -0.002488 0.33405 2.37481 14.45328 0.000049 -0.000729 0.004589 3.79822 2.09022 15.16863 0.002776 -0.006504 -0.002488 3.93928 7.32511 14.45328 0.000049 -0.000729 0.004589 1.09704 1.17765 19.85976 -0.000044 0.002623 0.000561 1.19397 6.94987 21.67208 -0.002414 0.001908 -0.000987 4.70227 6.12794 19.85976 -0.000044 0.002623 0.000561 4.79921 1.99957 21.67208 -0.002414 0.001908 -0.000987 2.07376 0.05433 20.45788 0.000833 0.001321 0.001215 2.07470 8.19795 21.56452 -0.000333 0.008185 0.001918 5.67900 5.00463 20.45788 0.000833 0.001321 0.001215 5.67994 3.24765 21.56452 -0.000333 0.008185 0.001918 0.93685 4.95898 20.55277 -0.004900 0.000015 0.001681 0.97781 3.21057 21.56235 0.002203 -0.000092 0.001985 4.54208 0.00869 20.55277 -0.004900 0.000015 0.001681 4.58305 8.16086 21.56235 0.002203 -0.000092 0.001985 1.91163 6.10218 19.96377 0.001563 0.005644 -0.009315 1.83278 1.96158 21.70353 -0.001281 0.008899 -0.002244 5.51686 1.15188 19.96377 0.001563 0.005644 -0.009315 5.43802 6.91188 21.70353 -0.001281 0.008899 -0.002244 2.69943 5.70017 23.44089 0.002448 0.011004 -0.008404 2.46769 3.17287 18.89148 0.007994 -0.000801 0.001774 6.30466 0.74988 23.44089 0.002448 0.011004 -0.008404 6.07293 8.12317 18.89148 0.007994 -0.000801 0.001774 -0.06685 -0.49770 23.86455 -0.009415 0.001055 0.000882 0.47261 7.98901 18.91015 -0.007335 -0.000478 -0.001851 3.53838 4.45260 23.86455 -0.009415 0.001055 0.000882 4.07784 3.03871 18.91015 -0.007335 -0.000478 -0.001851 ----------------------------------------------------------------------------------- total drift: 0.051692 -0.027524 0.029698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.7894309350 eV energy without entropy= -504.7894309312 energy(sigma->0) = -504.78943093 d Force = 0.1797722E-03[ 0.123E-03, 0.236E-03] d Energy = 0.1868729E-03-0.710E-05 d Force =-0.1280887E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1280887E+01 0.648E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000187 1 .order -0.000180 -0.000236 -0.000123 (g-gl).g = 0.590E-03 g.g = 0.115E-02 gl.gl = 0.143E-02 g(Force) = 0.115E-02 g(Stress)= 0.000E+00 ortho = 0.214E-03 gamma = 0.41395 trial = 0.19145 opt step = 0.39965 (harmonic = 0.39965) maximal distance =0.00116483 next E = -504.789491 (d E = -0.00025) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 2.3 % volume of typ 2: 1.0 % volume of typ 3: 3.5 % volume of typ 4: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.267 0.392 0.246 0.905 2 0.267 0.392 0.246 0.905 3 0.268 0.402 0.255 0.925 4 0.268 0.402 0.255 0.925 5 1.055 1.907 0.809 3.770 6 1.056 1.901 0.796 3.753 7 1.055 1.907 0.809 3.770 8 1.056 1.901 0.796 3.753 9 1.268 2.903 0.016 4.187 10 1.271 2.896 0.017 4.184 11 1.268 2.903 0.016 4.187 12 1.271 2.896 0.017 4.184 13 1.262 2.886 0.011 4.159 14 1.283 2.875 0.021 4.179 15 1.262 2.886 0.011 4.159 16 1.283 2.875 0.021 4.179 17 1.279 2.894 0.020 4.192 18 1.263 2.879 0.011 4.153 19 1.279 2.894 0.020 4.192 20 1.263 2.879 0.011 4.153 21 1.269 2.908 0.017 4.193 22 1.265 2.900 0.015 4.180 23 1.269 2.908 0.017 4.193 24 1.265 2.900 0.015 4.180 25 1.236 2.985 0.013 4.234 26 1.235 2.970 0.010 4.215 27 1.236 2.985 0.013 4.234 28 1.235 2.970 0.010 4.215 29 1.242 2.962 0.014 4.219 30 1.229 3.000 0.010 4.239 31 1.242 2.962 0.014 4.219 32 1.229 3.000 0.010 4.239 33 1.244 2.940 0.012 4.197 34 1.236 2.967 0.011 4.214 35 1.244 2.940 0.012 4.197 36 1.236 2.967 0.011 4.214 37 1.236 2.979 0.011 4.226 38 1.239 2.968 0.013 4.219 39 1.236 2.979 0.011 4.226 40 1.239 2.968 0.013 4.219 41 1.236 2.977 0.011 4.224 42 1.239 2.970 0.013 4.222 43 1.236 2.977 0.011 4.224 44 1.239 2.970 0.013 4.222 45 1.240 2.967 0.014 4.222 46 1.228 3.005 0.011 4.244 47 1.240 2.967 0.014 4.222 48 1.228 3.005 0.011 4.244 49 0.155 0.006 0.000 0.162 50 0.129 0.006 0.000 0.135 51 0.155 0.006 0.000 0.162 52 0.129 0.006 0.000 0.135 53 0.153 0.006 0.000 0.159 54 0.146 0.006 0.000 0.152 55 0.153 0.006 0.000 0.159 56 0.146 0.006 0.000 0.152 57 0.155 0.006 0.000 0.162 58 0.142 0.006 0.000 0.148 59 0.155 0.006 0.000 0.162 60 0.142 0.006 0.000 0.148 61 0.150 0.006 0.000 0.156 62 0.141 0.006 0.000 0.147 63 0.150 0.006 0.000 0.156 64 0.141 0.006 0.000 0.147 65 0.152 0.006 0.000 0.158 66 0.130 0.006 0.000 0.136 67 0.152 0.006 0.000 0.158 68 0.130 0.006 0.000 0.136 69 0.132 0.006 0.000 0.138 70 0.151 0.006 0.000 0.157 71 0.132 0.006 0.000 0.138 72 0.151 0.006 0.000 0.157 73 0.140 0.006 0.000 0.147 74 0.147 0.006 0.000 0.153 75 0.140 0.006 0.000 0.147 76 0.147 0.006 0.000 0.153 77 0.145 0.006 0.000 0.152 78 0.146 0.006 0.000 0.152 79 0.145 0.006 0.000 0.152 80 0.146 0.006 0.000 0.152 81 0.144 0.006 0.000 0.151 82 0.148 0.006 0.000 0.154 83 0.144 0.006 0.000 0.151 84 0.148 0.006 0.000 0.154 85 0.136 0.006 0.000 0.142 86 0.148 0.006 0.000 0.154 87 0.136 0.006 0.000 0.142 88 0.148 0.006 0.000 0.154 89 0.156 0.006 0.000 0.162 90 0.146 0.006 0.000 0.153 91 0.156 0.006 0.000 0.162 92 0.146 0.006 0.000 0.153 93 0.156 0.006 0.000 0.162 94 0.145 0.006 0.000 0.152 95 0.156 0.006 0.000 0.162 96 0.145 0.006 0.000 0.152 -------------------------------------------------- tot 62.27 127.16 4.77 194.20 total amount of memory used by VASP MPI-rank0 192201. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 24734. kBytes fftplans : 17210. kBytes grid : 80357. kBytes one-center: 778. kBytes wavefun : 39122. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 167143.828 User time (sec): 165235.305 System time (sec): 1908.524 Elapsed time (sec): 167578.405 Maximum memory used (kb): 360060. Average memory used (kb): N/A Minor page faults: 31354579 Major page faults: 2 Voluntary context switches: 75079