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 2023.04.14 19:37:48 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_job51 continue PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 500 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 = .FALSE. 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- 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_job51 continue 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 0.996 0.982 0.583- 32 1.98 26 2.07 25 2.11 31 2.15 34 2.15 33 2.18 2 0.496 0.482 0.583- 30 1.98 28 2.07 27 2.11 29 2.15 36 2.15 35 2.18 3 0.932 0.928 0.816- 48 2.01 44 2.08 37 2.10 43 2.13 38 2.15 47 2.16 4 0.432 0.428 0.816- 46 2.01 42 2.08 39 2.10 41 2.13 40 2.15 45 2.16 5 0.438 0.827 0.731- 17 1.45 21 1.48 11 1.48 13 1.58 6 0.576 0.132 0.495- 14 1.47 12 1.47 22 1.51 18 1.56 7 0.938 0.327 0.731- 19 1.45 23 1.48 9 1.48 15 1.58 8 0.076 0.632 0.495- 16 1.47 10 1.47 24 1.51 20 1.56 9 0.110 0.245 0.728- 7 1.48 10 0.919 0.704 0.472- 8 1.47 11 0.610 0.745 0.728- 5 1.48 12 0.419 0.204 0.472- 6 1.47 13 0.429 0.876 0.789- 5 1.58 14 0.616 0.002 0.470- 6 1.47 15 0.929 0.376 0.789- 7 1.58 16 0.116 0.502 0.470- 8 1.47 17 0.444 0.949 0.701- 5 1.45 18 0.524 0.100 0.552- 6 1.56 19 0.944 0.449 0.701- 7 1.45 20 0.024 0.600 0.552- 8 1.56 21 0.274 0.741 0.722- 5 1.48 22 0.745 0.221 0.497- 6 1.51 23 0.774 0.241 0.722- 7 1.48 24 0.245 0.721 0.497- 8 1.51 25 0.167 0.059 0.642- 49 0.97 53 0.98 1 2.11 26 0.805 0.874 0.540- 50 1.02 54 1.02 1 2.07 27 0.667 0.559 0.642- 51 0.97 55 0.98 2 2.11 28 0.305 0.374 0.540- 52 1.02 56 1.02 2 2.07 29 0.260 0.502 0.632- 61 0.98 57 0.99 2 2.15 30 0.704 0.471 0.533- 62 0.99 58 0.99 2 1.98 31 0.760 0.002 0.632- 63 0.98 59 0.99 1 2.15 32 0.204 0.971 0.533- 64 0.99 60 0.99 1 1.98 33 0.094 0.792 0.615- 65 0.98 69 1.03 1 2.18 34 0.967 0.196 0.571- 70 0.99 66 1.03 1 2.15 35 0.594 0.292 0.615- 67 0.98 71 1.03 2 2.18 36 0.467 0.696 0.571- 72 0.99 68 1.03 2 2.15 37 0.154 0.059 0.799- 77 1.00 73 1.01 3 2.10 38 0.137 0.789 0.844- 74 0.99 78 1.00 3 2.15 39 0.654 0.559 0.799- 79 1.00 75 1.01 4 2.10 40 0.637 0.289 0.844- 76 0.99 80 1.00 4 2.15 41 0.214 0.557 0.790- 81 0.99 85 1.01 4 2.13 42 0.224 0.304 0.845- 86 0.99 82 1.00 4 2.08 43 0.714 0.057 0.790- 83 0.99 87 1.01 3 2.13 44 0.724 0.804 0.845- 88 0.99 84 1.00 3 2.08 45 0.401 0.539 0.887- 95 0.97 89 0.98 4 2.16 46 0.446 0.347 0.745- 90 0.99 96 0.99 4 2.01 47 0.901 0.039 0.887- 93 0.97 91 0.98 3 2.16 48 0.946 0.847 0.745- 92 0.99 94 0.99 3 2.01 49 0.146 0.147 0.657- 25 0.97 50 0.857 0.804 0.515- 26 1.02 51 0.646 0.647 0.657- 27 0.97 52 0.357 0.304 0.515- 28 1.02 53 0.269 0.016 0.660- 25 0.98 54 0.729 0.928 0.514- 26 1.02 55 0.769 0.516 0.660- 27 0.98 56 0.229 0.428 0.514- 28 1.02 57 0.162 0.486 0.606- 29 0.99 58 0.824 0.519 0.539- 30 0.99 59 0.662 0.986 0.606- 31 0.99 60 0.324 0.019 0.539- 32 0.99 61 0.237 0.595 0.643- 29 0.98 62 0.727 0.392 0.511- 30 0.99 63 0.737 0.095 0.643- 31 0.98 64 0.227 0.892 0.511- 32 0.99 65 0.225 0.800 0.606- 33 0.98 66 0.880 0.206 0.540- 34 1.03 67 0.725 0.300 0.606- 35 0.98 68 0.380 0.706 0.540- 36 1.03 69 0.051 0.718 0.590- 33 1.03 70 0.082 0.243 0.561- 34 0.99 71 0.551 0.218 0.590- 35 1.03 72 0.582 0.743 0.561- 36 0.99 73 0.136 0.120 0.769- 37 1.01 74 0.125 0.700 0.827- 38 0.99 75 0.636 0.620 0.769- 39 1.01 76 0.625 0.200 0.827- 40 0.99 77 0.265 0.003 0.792- 37 1.00 78 0.254 0.821 0.827- 38 1.00 79 0.765 0.503 0.792- 39 1.00 80 0.754 0.321 0.827- 40 1.00 81 0.101 0.504 0.783- 41 0.99 82 0.107 0.327 0.826- 42 1.00 83 0.601 0.004 0.783- 43 0.99 84 0.607 0.827 0.826- 44 1.00 85 0.238 0.616 0.759- 41 1.01 86 0.231 0.205 0.839- 42 0.99 87 0.738 0.116 0.759- 43 1.01 88 0.731 0.705 0.839- 44 0.99 89 0.340 0.627 0.884- 45 0.98 90 0.332 0.323 0.726- 46 0.99 91 0.840 0.127 0.884- 47 0.98 92 0.832 0.823 0.726- 48 0.99 93 0.823 0.986 0.909- 47 0.97 94 0.056 0.817 0.725- 48 0.99 95 0.323 0.486 0.909- 45 0.97 96 0.556 0.317 0.725- 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) 0.014556290 0.977748890 0.582677980 0.003825930 0.860714050 0.815779260 0.610650180 0.265191940 0.731405020 0.443789070 0.708036350 0.495037070 0.864467270 0.354582430 0.727508610 0.215008780 0.623803260 0.471722660 0.553124410 0.304450330 0.789083040 0.613617390 0.618132110 0.470382870 0.494387670 0.393100010 0.700662140 0.423981620 0.624848020 0.551859080 0.533667270 0.015033070 0.721725680 0.523960070 0.966337870 0.496785720 0.108369770 0.226059070 0.641517820 0.931595790 0.678705370 0.539873760 0.758246730 0.761439630 0.632464680 0.233179210 0.175745150 0.533459680 0.302145000 0.885873280 0.615275850 0.770751570 0.162895830 0.571208870 0.095160570 0.212926050 0.799383240 0.347514850 0.925548330 0.843862890 0.656658200 0.771622960 0.790394250 0.920458060 0.528231540 0.844925710 0.862165980 0.940717280 0.886778080 0.098495260 0.792724860 0.744838820 0.998915880 0.292717180 0.657029610 0.052532380 0.661491660 0.514544590 0.253722750 0.284728170 0.660056590 0.800563430 0.657373510 0.514208930 0.676237350 0.648196310 0.606474140 0.304940460 0.342698640 0.539278270 0.641661510 0.831921690 0.642708910 0.334615090 0.118443470 0.511132840 0.425219090 0.025346170 0.605684690 0.674363380 0.085840440 0.539702060 0.333296580 0.769550340 0.589801640 0.838701000 0.324953460 0.561128630 0.015814500 0.256523900 0.768761990 0.425481090 0.824598990 0.826787140 0.262862920 0.267889940 0.791674690 0.432289560 0.074910400 0.827157930 0.597598370 0.604625490 0.783416760 0.779913540 0.434544460 0.826149400 0.622597620 0.854090000 0.759014500 0.025655820 0.436501740 0.838744870 0.713138150 0.967465630 0.884127270 0.008977390 0.655430230 0.725690140 0.837221760 0.808371480 0.909410530 0.238826760 0.872242360 0.725258800 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 14 9 17 10 20 11 23 12 22 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 = 1 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_job51 continue POSCAR = M6_001_job51 continue 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 = F 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 = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 500 number of steps for IOM NBLOCK = 1; KBLOCK = 500 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 reciprocal 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) 0.99615259 0.98159630 0.58267798 0.49615259 0.48159630 0.58267798 0.93226999 0.92844406 0.81577926 0.43226999 0.42844406 0.81577926 0.43792106 0.82727088 0.73140502 0.57591271 0.13212364 0.49503707 0.93792106 0.32727088 0.73140502 0.07591271 0.63212364 0.49503707 0.10952485 0.24505758 0.72750861 0.91940602 0.70439724 0.47172266 0.60952485 0.74505758 0.72750861 0.41940602 0.20439724 0.47172266 0.42878737 0.87566296 0.78908304 0.61587475 0.00225736 0.47038287 0.92878737 0.37566296 0.78908304 0.11587475 0.50225736 0.47038287 0.44374384 0.94935617 0.70066214 0.52441482 0.10043320 0.55185908 0.94374384 0.44935617 0.70066214 0.02441482 0.60043320 0.55185908 0.27435017 0.74068290 0.72172568 0.74514897 0.22118890 0.49678572 0.77435017 0.24068290 0.72172568 0.24514897 0.72118890 0.49678572 0.16721442 0.05884465 0.64151782 0.80515058 0.87355479 0.53987376 0.66721442 0.55884465 0.64151782 0.30515058 0.37355479 0.53987376 0.25984318 0.50159645 0.63246468 0.70446218 0.47128297 0.53345968 0.75984318 0.00159645 0.63246468 0.20446218 0.97128297 0.53345968 0.09400914 0.79186414 0.61527585 0.96682370 0.19607213 0.57120887 0.59400914 0.29186414 0.61527585 0.46682370 0.69607213 0.57120887 0.15404331 0.05888274 0.79938324 0.13653159 0.78901674 0.84386289 0.65404331 0.55888274 0.79938324 0.63653159 0.28901674 0.84386289 0.21414058 0.55748238 0.79039425 0.22434480 0.30388674 0.84492571 0.71414058 0.05748238 0.79039425 0.72434480 0.80388674 0.84492571 0.40144163 0.53927565 0.88677808 0.44561006 0.34711480 0.74483882 0.90144163 0.03927565 0.88677808 0.94561006 0.84711480 0.74483882 0.14581653 0.14690065 0.65702961 0.85701202 0.80447964 0.51454459 0.64581653 0.64690065 0.65702961 0.35701202 0.30447964 0.51454459 0.26922546 0.01550271 0.66005659 0.72896847 0.92840504 0.51420893 0.76922546 0.51550271 0.66005659 0.22896847 0.42840504 0.51420893 0.16221683 0.48597948 0.60647414 0.82381955 0.51887909 0.53927827 0.66221683 0.98597948 0.60647414 0.32381955 0.01887909 0.53927827 0.23679160 0.59513009 0.64270891 0.72652928 0.39191419 0.51113284 0.73679160 0.09513009 0.64270891 0.22652928 0.89191419 0.51113284 0.22528263 0.80006354 0.60568469 0.88010191 0.20573853 0.53970206 0.72528263 0.30006354 0.60568469 0.38010191 0.70573853 0.53970206 0.05142346 0.71812688 0.58980164 0.08182723 0.24312623 0.56112863 0.55142346 0.21812688 0.58980164 0.58182723 0.74312623 0.56112863 0.13616920 0.12035470 0.76876199 0.12504004 0.69955895 0.82678714 0.63616920 0.62035470 0.76876199 0.62504004 0.19955895 0.82678714 0.26537643 0.00251351 0.79167469 0.25359998 0.82131042 0.82715793 0.76537643 0.50251351 0.79167469 0.75359998 0.32131042 0.82715793 0.10111193 0.50351356 0.78341676 0.10722900 0.32731546 0.82614940 0.60111193 0.00351356 0.78341676 0.60722900 0.82731546 0.82614940 0.23834381 0.61574619 0.75901450 0.23107878 0.20542296 0.83874487 0.73834381 0.11574619 0.75901450 0.73107878 0.70542296 0.83874487 0.34030189 0.62716374 0.88412727 0.33220381 0.32322642 0.72569014 0.84030189 0.12716374 0.88412727 0.83220381 0.82322642 0.72569014 0.82279662 0.98557486 0.90941053 0.05553456 0.81670780 0.72525880 0.32279662 0.48557486 0.90941053 0.55553456 0.31670780 0.72525880 position of ions in cartesian coordinates (Angst): 7.18272837 9.71838251 15.14962748 3.57749337 4.76808751 15.14962748 6.72210479 9.19214398 21.21026076 3.11686979 4.24184898 21.21026076 3.15761667 8.19046980 19.01653052 4.15260132 1.30810199 12.87096382 6.76285167 3.24017480 19.01653052 0.54736632 6.25839699 12.87096382 0.78972565 2.42621463 18.91522386 6.62934953 6.97394827 12.26478916 4.39496065 7.37650963 18.91522386 3.02411453 2.02365327 12.26478916 3.09175847 8.66957995 20.51615904 4.44074641 0.02234920 12.22995462 6.69699347 3.71928495 20.51615904 0.83551141 4.97264420 12.22995462 3.19960165 9.39918620 18.21721564 3.78127733 0.99434794 14.34833608 6.80483665 4.44889120 18.21721564 0.17604233 5.94464294 14.34833608 1.97819367 7.33319771 18.76486768 5.37287429 2.18990061 12.91642872 5.58342867 2.38290271 18.76486768 1.76763929 7.14019561 12.91642872 1.20569456 0.58259675 16.67946332 5.80551410 8.64870782 14.03671776 4.81092956 5.53289175 16.67946332 2.20027910 3.69841282 14.03671776 1.87359145 4.96610080 16.44408168 5.07950342 4.66597946 13.86995168 5.47882645 0.01580580 16.44408168 1.47426842 9.61627446 13.86995168 0.67785008 7.83992219 15.99717210 6.97125328 1.94122977 14.85143062 4.28308508 2.88962719 15.99717210 3.36601828 6.89152477 14.85143062 1.11072467 0.58297387 20.78396424 0.98445693 7.81173125 21.94043514 4.71595967 5.53326887 20.78396424 4.58969193 2.86143625 21.94043514 1.54405423 5.51940448 20.55025050 1.61763145 3.00865802 21.96806846 5.14928923 0.56910948 20.55025050 5.22286645 7.95895302 21.96806846 2.89458283 5.33914711 23.05623008 3.21305797 3.43664132 19.36580932 6.49981783 0.38885211 23.05623008 6.81829297 8.38693632 19.36580932 1.05140572 1.45440311 17.08276986 6.17945946 7.96482308 13.37815934 4.65664072 6.40469811 17.08276986 2.57422446 3.01452808 13.37815934 1.94124210 0.15348598 17.16147134 5.25620528 9.19175765 13.36943218 5.54647710 5.10378098 17.16147134 1.65097028 4.24146265 13.36943218 1.16965959 4.81148358 15.76832764 5.94012615 5.13720913 14.02123502 4.77489459 9.76177858 15.76832764 2.33489115 0.18691413 14.02123502 1.70737873 5.89213902 16.71043166 5.23861758 3.88018171 13.28945384 5.31261373 0.94184402 16.71043166 1.63338258 8.83047671 13.28945384 1.62439365 7.92110108 15.74780194 6.34594842 2.03693283 14.03225356 5.22962865 2.97080608 15.74780194 2.74071342 6.98722783 14.03225356 0.37078732 7.10987981 15.33484264 0.59001279 2.40709312 14.58934438 3.97602232 2.15958481 15.33484264 4.19524779 7.35738812 14.58934438 0.98184393 1.19158254 19.98781174 0.90159746 6.92604634 21.49646564 4.58707893 6.14187754 19.98781174 4.50683246 1.97575134 21.49646564 1.91348879 0.02488523 20.58354194 1.82857505 8.13145773 21.50610618 5.51872379 4.97518023 20.58354194 5.43381005 3.18116273 21.50610618 0.72906454 4.98508132 20.36883576 0.77317149 3.24061617 21.47988440 4.33429954 0.03478632 20.36883576 4.37840649 8.19091117 21.47988440 1.71857089 6.09625057 19.73437700 1.66618661 2.03380850 21.80736662 5.32380589 1.14595557 19.73437700 5.27142161 6.98410350 21.80736662 2.45373657 6.20929105 22.98730902 2.39534561 3.20013226 18.86794364 6.05897157 1.25899605 22.98730902 6.00058061 8.15042726 18.86794364 5.93275034 9.75777260 23.64467378 0.40043028 8.08588908 18.85672880 2.32751534 4.80747760 23.64467378 4.00566528 3.13559408 18.85672880 -------------------------------------------------------------------------------------------------------- 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 444766. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 277299. 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 augmentation-charges 1213 (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) : 0.3198259E+04 (-0.1659229E+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 = 75258.16802931 -Hartree energ DENC = -91561.22681502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1095.83974679 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01495983 eigenvalues EBANDS = -1048.86828202 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3198.25939773 eV energy without entropy = 3198.27435756 energy(sigma->0) = 3198.26687765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.3268632E+04 (-0.3119271E+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 = 75258.16802931 -Hartree energ DENC = -91561.22681502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1095.83974679 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4317.51525407 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.37261448 eV energy without entropy = -70.37261448 energy(sigma->0) = -70.37261448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4744709E+03 (-0.4721434E+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 = 75258.16802931 -Hartree energ DENC = -91561.22681502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1095.83974679 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4791.98619499 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -544.84355540 eV energy without entropy = -544.84355540 energy(sigma->0) = -544.84355540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9832363E+01 (-0.9790560E+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 = 75258.16802931 -Hartree energ DENC = -91561.22681502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1095.83974679 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4801.81855752 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -554.67591793 eV energy without entropy = -554.67591793 energy(sigma->0) = -554.67591793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2195264E+00 (-0.2191990E+00) number of electron 319.9999971 magnetization augmentation part 29.4990334 magnetization Broyden mixing: rms(total) = 0.91511E+01 rms(broyden)= 0.91510E+01 rms(prec ) = 0.92693E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -91561.22681502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1095.83974679 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4802.03808391 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -554.89544432 eV energy without entropy = -554.89544432 energy(sigma->0) = -554.89544432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5383163E+02 (-0.1988614E+02) number of electron 319.9999974 magnetization augmentation part 24.4562651 magnetization Broyden mixing: rms(total) = 0.42851E+01 rms(broyden)= 0.42851E+01 rms(prec ) = 0.43005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 1.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92211.16059772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1138.72768669 PAW double counting = 22353.60286015 -22217.93929024 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4128.98488024 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.06381356 eV energy without entropy = -501.06381356 energy(sigma->0) = -501.06381356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6903109E+00 (-0.1144536E+01) number of electron 319.9999974 magnetization augmentation part 24.1560791 magnetization Broyden mixing: rms(total) = 0.17342E+01 rms(broyden)= 0.17342E+01 rms(prec ) = 0.17451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6116 1.0260 2.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92350.57003105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.01825606 PAW double counting = 30377.89719630 -30240.73050708 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3998.67882468 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.37350266 eV energy without entropy = -500.37350266 energy(sigma->0) = -500.37350266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5147035E+00 (-0.9796030E-01) number of electron 319.9999974 magnetization augmentation part 24.3284813 magnetization Broyden mixing: rms(total) = 0.26469E+00 rms(broyden)= 0.26469E+00 rms(prec ) = 0.27931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 2.3481 1.0849 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92409.78051956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.16607983 PAW double counting = 34854.57557658 -34716.66715045 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3942.84319335 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.85879915 eV energy without entropy = -499.85879915 energy(sigma->0) = -499.85879915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8218245E-01 (-0.2957494E-01) number of electron 319.9999974 magnetization augmentation part 24.3072283 magnetization Broyden mixing: rms(total) = 0.81640E-01 rms(broyden)= 0.81639E-01 rms(prec ) = 0.10317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 2.4301 1.0223 1.0223 1.5420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92435.44916662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.31216216 PAW double counting = 35091.93272173 -34954.34877670 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3917.91396507 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.77661669 eV energy without entropy = -499.77661669 energy(sigma->0) = -499.77661669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6586328E-01 (-0.5554668E-02) number of electron 319.9999974 magnetization augmentation part 24.2914961 magnetization Broyden mixing: rms(total) = 0.39447E-01 rms(broyden)= 0.39447E-01 rms(prec ) = 0.60412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 2.2654 2.2654 0.9526 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92452.11786099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.80385302 PAW double counting = 35061.87981340 -34924.44870827 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3901.51825837 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.71075341 eV energy without entropy = -499.71075341 energy(sigma->0) = -499.71075341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4183464E-01 (-0.3517030E-02) number of electron 319.9999974 magnetization augmentation part 24.2896943 magnetization Broyden mixing: rms(total) = 0.20583E-01 rms(broyden)= 0.20583E-01 rms(prec ) = 0.37711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 2.9229 2.3774 1.0705 1.0705 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92462.41862574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87740115 PAW double counting = 34929.98748270 -34792.60757510 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3891.19800958 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.66891877 eV energy without entropy = -499.66891877 energy(sigma->0) = -499.66891877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2726320E-01 (-0.2852101E-02) number of electron 319.9999974 magnetization augmentation part 24.2933043 magnetization Broyden mixing: rms(total) = 0.14875E-01 rms(broyden)= 0.14874E-01 rms(prec ) = 0.22325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6112 3.2023 2.3455 1.6065 0.9951 0.9951 1.0670 1.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92473.95690588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.94109181 PAW double counting = 34898.98358705 -34761.61266504 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3879.68717131 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64165557 eV energy without entropy = -499.64165557 energy(sigma->0) = -499.64165557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1906500E-02 (-0.2442140E-02) number of electron 319.9999974 magnetization augmentation part 24.2966586 magnetization Broyden mixing: rms(total) = 0.13634E-01 rms(broyden)= 0.13634E-01 rms(prec ) = 0.16934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6428 3.7550 2.5024 1.7847 1.2074 1.2074 1.0042 1.0042 0.6771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92479.04779186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.92592457 PAW double counting = 34915.16428543 -34777.78431024 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3874.58826478 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.63974907 eV energy without entropy = -499.63974907 energy(sigma->0) = -499.63974907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1463482E-03 (-0.4428361E-03) number of electron 319.9999974 magnetization augmentation part 24.2946361 magnetization Broyden mixing: rms(total) = 0.65060E-02 rms(broyden)= 0.65058E-02 rms(prec ) = 0.82446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8109 5.2390 2.5743 2.3518 1.1156 1.1156 0.9689 0.9689 0.9819 0.9819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92483.93402863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.91370395 PAW double counting = 34904.10441192 -34766.73474968 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3869.67964077 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.63989542 eV energy without entropy = -499.63989542 energy(sigma->0) = -499.63989542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1348720E-02 (-0.2656527E-03) number of electron 319.9999974 magnetization augmentation part 24.2941367 magnetization Broyden mixing: rms(total) = 0.44583E-02 rms(broyden)= 0.44582E-02 rms(prec ) = 0.53471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 5.6765 2.5415 2.3001 1.3696 1.3696 1.0928 1.0928 1.1058 0.9260 0.7602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92486.64316939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.90024354 PAW double counting = 34925.37553317 -34788.00194523 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3866.96231403 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64124414 eV energy without entropy = -499.64124414 energy(sigma->0) = -499.64124414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9142611E-03 (-0.1054358E-03) number of electron 319.9999974 magnetization augmentation part 24.2962018 magnetization Broyden mixing: rms(total) = 0.53950E-02 rms(broyden)= 0.53950E-02 rms(prec ) = 0.59169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7521 5.3922 2.5491 2.0475 2.0475 1.6492 1.0697 1.0697 1.0154 0.9149 0.7590 0.7590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92487.32553190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87593128 PAW double counting = 34923.26266861 -34785.88631095 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3866.25932324 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64215840 eV energy without entropy = -499.64215840 energy(sigma->0) = -499.64215840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4510725E-03 (-0.5382171E-05) number of electron 319.9999974 magnetization augmentation part 24.2956844 magnetization Broyden mixing: rms(total) = 0.32774E-02 rms(broyden)= 0.32774E-02 rms(prec ) = 0.38268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7726 5.9002 2.8754 2.3096 1.7665 1.3934 1.3934 0.9514 0.9514 1.0195 1.0195 0.8953 0.7960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92487.88825032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87403994 PAW double counting = 34922.27185164 -34784.89836260 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3865.69229593 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64260947 eV energy without entropy = -499.64260947 energy(sigma->0) = -499.64260947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.5209079E-03 (-0.8350704E-05) number of electron 319.9999974 magnetization augmentation part 24.2949573 magnetization Broyden mixing: rms(total) = 0.11039E-02 rms(broyden)= 0.11039E-02 rms(prec ) = 0.17840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7904 6.0796 3.2603 2.3131 2.3131 1.3272 1.3272 1.0152 1.0152 1.1161 0.9712 0.8458 0.8454 0.8454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92488.66474216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87313315 PAW double counting = 34924.46393083 -34787.09291872 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3864.91294127 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64313038 eV energy without entropy = -499.64313038 energy(sigma->0) = -499.64313038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4681010E-03 (-0.3444791E-05) number of electron 319.9999974 magnetization augmentation part 24.2947469 magnetization Broyden mixing: rms(total) = 0.11182E-02 rms(broyden)= 0.11182E-02 rms(prec ) = 0.14538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7891 6.1594 3.3653 2.4263 2.4263 1.5988 0.9882 0.9882 1.2061 1.2061 1.0285 1.0285 0.9330 0.8466 0.8466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92489.47493094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87357180 PAW double counting = 34922.85305691 -34785.48436049 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3864.10134356 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64359848 eV energy without entropy = -499.64359848 energy(sigma->0) = -499.64359848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2547193E-03 (-0.1214995E-05) number of electron 319.9999974 magnetization augmentation part 24.2945933 magnetization Broyden mixing: rms(total) = 0.10600E-02 rms(broyden)= 0.10600E-02 rms(prec ) = 0.12228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8453 6.3121 3.7654 2.7900 2.3770 1.8380 1.6936 1.0167 1.0167 1.1332 1.1332 0.9657 0.9657 0.9132 0.9132 0.8453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92490.01262822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87702178 PAW double counting = 34921.96671748 -34784.59884548 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3863.56652656 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64385320 eV energy without entropy = -499.64385320 energy(sigma->0) = -499.64385320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2202921E-03 (-0.1266204E-05) number of electron 319.9999974 magnetization augmentation part 24.2947683 magnetization Broyden mixing: rms(total) = 0.49298E-03 rms(broyden)= 0.49297E-03 rms(prec ) = 0.55925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9162 6.5131 4.9562 2.9054 2.3176 2.3176 1.6721 1.0056 1.0056 1.0799 1.0799 1.1131 1.1131 0.9928 0.8798 0.8539 0.8539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92490.50879482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87686629 PAW double counting = 34921.80292856 -34784.43400935 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3863.07147197 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64407349 eV energy without entropy = -499.64407349 energy(sigma->0) = -499.64407349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7392508E-04 (-0.4083157E-06) number of electron 319.9999974 magnetization augmentation part 24.2948269 magnetization Broyden mixing: rms(total) = 0.33104E-03 rms(broyden)= 0.33104E-03 rms(prec ) = 0.35977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9504 6.5189 5.5949 3.2848 2.4432 2.3894 1.5163 1.5163 0.9973 0.9973 1.1559 1.1559 1.0485 1.0485 0.8859 0.8859 0.9002 0.8175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92490.71290333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87659530 PAW double counting = 34922.13094333 -34784.76146923 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3862.86772129 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64414742 eV energy without entropy = -499.64414742 energy(sigma->0) = -499.64414742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4804949E-04 (-0.1200906E-06) number of electron 319.9999974 magnetization augmentation part 24.2948339 magnetization Broyden mixing: rms(total) = 0.15582E-03 rms(broyden)= 0.15582E-03 rms(prec ) = 0.17404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0310 7.7937 6.1508 3.1680 2.5631 2.2114 1.8620 1.8620 0.9922 0.9922 1.1099 1.1099 1.0771 1.0771 1.0185 1.0185 0.8640 0.8640 0.8237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92490.78833194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87678517 PAW double counting = 34922.39929290 -34785.02946955 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3862.79287985 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64419547 eV energy without entropy = -499.64419547 energy(sigma->0) = -499.64419547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1744362E-04 (-0.5270999E-07) number of electron 319.9999974 magnetization augmentation part 24.2948145 magnetization Broyden mixing: rms(total) = 0.71935E-04 rms(broyden)= 0.71935E-04 rms(prec ) = 0.88335E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0595 8.4917 6.2668 3.4148 2.7113 2.2684 2.2684 1.6801 1.1520 1.1520 0.9981 0.9981 1.0998 1.0998 1.0565 1.0565 0.8700 0.8386 0.8534 0.8534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92490.82530279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87662937 PAW double counting = 34922.51377475 -34785.14398258 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3862.75573946 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64421291 eV energy without entropy = -499.64421291 energy(sigma->0) = -499.64421291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1475406E-04 (-0.2974416E-07) number of electron 319.9999974 magnetization augmentation part 24.2947848 magnetization Broyden mixing: rms(total) = 0.52016E-04 rms(broyden)= 0.52015E-04 rms(prec ) = 0.61834E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0347 8.8099 6.1981 3.4087 2.6652 2.2186 1.9971 1.9971 1.2206 1.2206 0.9856 0.9856 1.2083 1.0961 1.0961 1.0396 1.0396 0.8673 0.8673 0.9467 0.8271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92490.83781995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87685686 PAW double counting = 34922.64132775 -34785.27157911 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3862.74342100 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64422767 eV energy without entropy = -499.64422767 energy(sigma->0) = -499.64422767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4346788E-05 (-0.1157534E-07) number of electron 319.9999974 magnetization augmentation part 24.2947848 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 75258.16802931 -Hartree energ DENC = -92490.83895877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.87682498 PAW double counting = 34922.62925617 -34785.25951184 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3862.74225035 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.64423201 eV energy without entropy = -499.64423201 energy(sigma->0) = -499.64423201 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6082 2 -41.6082 3 -44.6234 4 -44.6234 5-100.0362 6 -96.5218 7-100.0362 8 -96.5218 9 -79.7880 10 -76.0270 11 -79.7880 12 -76.0270 13 -80.1459 14 -76.0200 15 -80.1459 16 -76.0200 17 -79.3529 18 -76.5110 19 -79.3529 20 -76.5110 21 -79.7664 22 -76.3458 23 -79.7664 24 -76.3458 25 -78.5127 26 -76.8656 27 -78.5127 28 -76.8656 29 -78.3383 30 -76.9238 31 -78.3383 32 -76.9238 33 -77.6660 34 -77.3978 35 -77.6660 36 -77.3978 37 -80.7154 38 -80.6673 39 -80.7154 40 -80.6673 41 -80.6712 42 -80.5945 43 -80.6712 44 -80.5945 45 -81.3460 46 -79.8432 47 -81.3460 48 -79.8432 49 -42.4844 50 -39.7682 51 -42.4844 52 -39.7682 53 -42.2283 54 -39.7920 55 -42.2283 56 -39.7920 57 -41.7481 58 -40.2647 59 -41.7481 60 -40.2647 61 -42.1685 62 -40.2720 63 -42.1685 64 -40.2720 65 -41.6288 66 -39.9738 67 -41.6288 68 -39.9738 69 -40.3046 70 -41.0623 71 -40.3046 72 -41.0623 73 -43.6631 74 -44.1569 75 -43.6631 76 -44.1569 77 -44.0718 78 -44.0223 79 -44.0718 80 -44.0223 81 -44.1647 82 -43.8974 83 -44.1647 84 -43.8974 85 -43.4882 86 -44.1395 87 -43.4882 88 -44.1395 89 -45.0822 90 -43.2497 91 -45.0822 92 -43.2497 93 -45.1564 94 -43.1671 95 -45.1564 96 -43.1671 E-fermi : -2.1488 XC(G=0): -4.2069 alpha+bet : -3.1374 Fermi energy: -2.1488032763 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5047 2.00000 2 -28.4860 2.00000 3 -26.0742 2.00000 4 -26.0520 2.00000 5 -25.6591 2.00000 6 -25.5772 2.00000 7 -25.4774 2.00000 8 -25.4089 2.00000 9 -25.4039 2.00000 10 -25.1613 2.00000 11 -25.0517 2.00000 12 -25.0027 2.00000 13 -24.9899 2.00000 14 -24.9644 2.00000 15 -24.5692 2.00000 16 -24.5518 2.00000 17 -24.3880 2.00000 18 -24.3578 2.00000 19 -24.2864 2.00000 20 -24.2645 2.00000 21 -24.0795 2.00000 22 -23.9992 2.00000 23 -23.2575 2.00000 24 -23.2309 2.00000 25 -23.0668 2.00000 26 -23.0660 2.00000 27 -22.3663 2.00000 28 -22.3511 2.00000 29 -21.9736 2.00000 30 -21.9712 2.00000 31 -21.6898 2.00000 32 -21.6342 2.00000 33 -21.5514 2.00000 34 -21.4549 2.00000 35 -20.9160 2.00000 36 -20.7524 2.00000 37 -20.7187 2.00000 38 -20.6109 2.00000 39 -20.5818 2.00000 40 -20.5275 2.00000 41 -14.7787 2.00000 42 -14.4205 2.00000 43 -13.9027 2.00000 44 -13.8127 2.00000 45 -13.7529 2.00000 46 -13.7097 2.00000 47 -13.4744 2.00000 48 -13.1476 2.00000 49 -12.8883 2.00000 50 -12.8033 2.00000 51 -12.7930 2.00000 52 -12.7428 2.00000 53 -12.5711 2.00000 54 -12.5473 2.00000 55 -11.9329 2.00000 56 -11.8316 2.00000 57 -11.7135 2.00000 58 -11.6525 2.00000 59 -11.6435 2.00000 60 -11.2317 2.00000 61 -11.1512 2.00000 62 -11.0847 2.00000 63 -11.0707 2.00000 64 -11.0355 2.00000 65 -10.8501 2.00000 66 -10.7350 2.00000 67 -10.6810 2.00000 68 -10.6154 2.00000 69 -10.5069 2.00000 70 -10.5058 2.00000 71 -10.3324 2.00000 72 -10.2781 2.00000 73 -10.2671 2.00000 74 -10.1937 2.00000 75 -10.1691 2.00000 76 -9.9593 2.00000 77 -9.9185 2.00000 78 -9.8825 2.00000 79 -9.8195 2.00000 80 -9.7082 2.00000 81 -9.6842 2.00000 82 -9.6107 2.00000 83 -9.5533 2.00000 84 -9.4579 2.00000 85 -9.0675 2.00000 86 -9.0419 2.00000 87 -8.7857 2.00000 88 -8.6133 2.00000 89 -8.5394 2.00000 90 -8.5180 2.00000 91 -8.4722 2.00000 92 -8.3967 2.00000 93 -8.3956 2.00000 94 -8.3318 2.00000 95 -8.2802 2.00000 96 -8.2430 2.00000 97 -8.1763 2.00000 98 -8.0935 2.00000 99 -7.9835 2.00000 100 -7.9402 2.00000 101 -7.9276 2.00000 102 -7.8916 2.00000 103 -7.8786 2.00000 104 -7.8121 2.00000 105 -7.7913 2.00000 106 -7.7779 2.00000 107 -7.7198 2.00000 108 -7.7020 2.00000 109 -7.6934 2.00000 110 -7.6390 2.00000 111 -7.5057 2.00000 112 -7.5023 2.00000 113 -7.4787 2.00000 114 -7.4153 2.00000 115 -7.4151 2.00000 116 -7.2588 2.00000 117 -7.1122 2.00000 118 -6.9912 2.00000 119 -6.9646 2.00000 120 -6.7783 2.00000 121 -6.7584 2.00000 122 -6.7083 2.00000 123 -6.6615 2.00000 124 -6.5902 2.00000 125 -6.4845 2.00000 126 -6.3768 2.00000 127 -6.2553 2.00000 128 -6.2448 2.00000 129 -6.1875 2.00000 130 -6.1370 2.00000 131 -6.0112 2.00000 132 -5.9571 2.00000 133 -5.4076 2.00000 134 -5.3746 2.00000 135 -5.3083 2.00000 136 -5.2865 2.00000 137 -5.1852 2.00000 138 -5.1524 2.00000 139 -5.0483 2.00000 140 -4.8292 2.00000 141 -4.7365 2.00000 142 -4.7130 2.00000 143 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-0.001 0.044 -0.014 0.017 -0.001 -0.008 -0.006 0.006 0.001 0.001 -0.001 0.004 0.010 0.008 -0.014 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- 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: 1288102 Edisp (eV): -5.45784 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 81891.76332 82359.27447-88992.93734 -404.71086 240.04881 565.65390 Hartree 86627.77636 86987.94406-81124.89076 -271.89855 98.24124 327.47834 E(xc) -1471.40121 -1470.78645 -1474.17292 -0.67836 0.58790 1.66275 Local ************************165753.04357 666.10342 -297.46033 -850.33196 n-local -841.64568 -835.95398 -859.31484 -1.54328 -2.04265 1.89677 augment 207.72556 208.09999 219.96881 0.51230 -2.74987 -2.55866 Kinetic 6079.65025 6075.16198 6270.65079 10.16443 -36.11069 -43.35315 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79794 -6.88384 -5.88951 0.12716 -0.10763 0.08446 ------------------------------------------------------------------------------------- Total 6.08300 2.81639 -0.80355 -1.92374 0.40678 0.53245 in kB 5.25086 2.43111 -0.69362 -1.66058 0.35114 0.45961 external pressure = 2.33 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 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----------------------------------------------------------------------------------------------- -.220E+02 0.974E+01 0.190E+03 -.234E-12 0.600E-12 0.594E-11 0.220E+02 -.974E+01 -.190E+03 -.502E-04 -.127E-03 -.182E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.18273 9.71838 15.14963 -0.058125 0.037457 0.100806 3.57749 4.76809 15.14963 -0.058125 0.037457 0.100806 6.72210 9.19214 21.21026 0.030385 0.004011 -0.053145 3.11687 4.24185 21.21026 0.030385 0.004011 -0.053145 3.15762 8.19047 19.01653 0.026326 0.248676 -0.058738 4.15260 1.30810 12.87096 0.067882 0.048239 -0.136484 6.76285 3.24017 19.01653 0.026326 0.248676 -0.058738 0.54737 6.25840 12.87096 0.067882 0.048239 -0.136484 0.78973 2.42621 18.91522 0.078311 -0.103416 -0.045177 6.62935 6.97395 12.26479 0.127139 0.003052 0.017318 4.39496 7.37651 18.91522 0.078311 -0.103416 -0.045177 3.02411 2.02365 12.26479 0.127139 0.003052 0.017318 3.09176 8.66958 20.51616 -0.039461 -0.037775 0.045426 4.44075 0.02235 12.22995 0.030358 0.019333 0.015710 6.69699 3.71928 20.51616 -0.039461 -0.037775 0.045426 0.83551 4.97264 12.22995 0.030358 0.019333 0.015710 3.19960 9.39919 18.21722 -0.069551 -0.118082 0.048241 3.78128 0.99435 14.34834 -0.026222 -0.000980 0.100636 6.80484 4.44889 18.21722 -0.069551 -0.118082 0.048241 0.17604 5.94464 14.34834 -0.026222 -0.000980 0.100636 1.97819 7.33320 18.76487 -0.003694 -0.006225 -0.002320 5.37287 2.18990 12.91643 -0.126956 -0.041954 -0.050199 5.58343 2.38290 18.76487 -0.003694 -0.006225 -0.002320 1.76764 7.14020 12.91643 -0.126956 -0.041954 -0.050199 1.20569 0.58260 16.67946 -0.085326 0.085591 0.041780 5.80551 8.64871 14.03672 -0.105422 0.075109 -0.034716 4.81093 5.53289 16.67946 -0.085326 0.085591 0.041780 2.20028 3.69841 14.03672 -0.105422 0.075109 -0.034716 1.87359 4.96610 16.44408 -0.006666 -0.026556 -0.072517 5.07950 4.66598 13.86995 -0.082613 -0.007739 0.020255 5.47883 0.01581 16.44408 -0.006666 -0.026556 -0.072517 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-0.047831 -0.013110 4.65664 6.40470 17.08277 0.070962 -0.089505 -0.052660 2.57422 3.01453 13.37816 0.003113 -0.047831 -0.013110 1.94124 0.15349 17.16147 0.016385 0.032892 0.021716 5.25621 9.19176 13.36943 0.001207 -0.078672 0.009766 5.54648 5.10378 17.16147 0.016385 0.032892 0.021716 1.65097 4.24146 13.36943 0.001207 -0.078672 0.009766 1.16966 4.81148 15.76833 0.016355 0.119900 -0.017463 5.94013 5.13721 14.02124 0.090268 0.090446 0.053432 4.77489 9.76178 15.76833 0.016355 0.119900 -0.017463 2.33489 0.18691 14.02124 0.090268 0.090446 0.053432 1.70738 5.89214 16.71043 0.005117 -0.001951 0.028408 5.23862 3.88018 13.28945 -0.055697 -0.118460 -0.044718 5.31261 0.94184 16.71043 0.005117 -0.001951 0.028408 1.63338 8.83048 13.28945 -0.055697 -0.118460 -0.044718 1.62439 7.92110 15.74780 0.038271 -0.042187 -0.009691 6.34595 2.03693 14.03225 0.025302 0.008255 -0.031890 5.22963 2.97081 15.74780 0.038271 -0.042187 -0.009691 2.74071 6.98723 14.03225 0.025302 0.008255 -0.031890 0.37079 7.10988 15.33484 -0.024835 -0.030215 -0.010977 0.59001 2.40709 14.58934 -0.020342 -0.042469 -0.009825 3.97602 2.15958 15.33484 -0.024835 -0.030215 -0.010977 4.19525 7.35739 14.58934 -0.020342 -0.042469 -0.009825 0.98184 1.19158 19.98781 -0.000510 -0.008759 -0.018102 0.90160 6.92605 21.49647 0.002593 -0.001045 0.002533 4.58708 6.14188 19.98781 -0.000510 -0.008759 -0.018102 4.50683 1.97575 21.49647 0.002593 -0.001045 0.002533 1.91349 0.02489 20.58354 -0.012360 0.006720 -0.032412 1.82858 8.13146 21.50611 0.000711 0.002394 0.025260 5.51872 4.97518 20.58354 -0.012360 0.006720 -0.032412 5.43381 3.18116 21.50611 0.000711 0.002394 0.025260 0.72906 4.98508 20.36884 0.017879 0.004187 -0.012999 0.77317 3.24062 21.47988 0.019026 0.042257 0.062816 4.33430 0.03479 20.36884 0.017879 0.004187 -0.012999 4.37841 8.19091 21.47988 0.019026 0.042257 0.062816 1.71857 6.09625 19.73438 -0.015089 -0.025736 0.017459 1.66619 2.03381 21.80737 0.003705 0.045659 -0.008257 5.32381 1.14596 19.73438 -0.015089 -0.025736 0.017459 5.27142 6.98410 21.80737 0.003705 0.045659 -0.008257 2.45374 6.20929 22.98731 0.006262 -0.025717 -0.017262 2.39535 3.20013 18.86794 0.062559 0.021591 0.016948 6.05897 1.25900 22.98731 0.006262 -0.025717 -0.017262 6.00058 8.15043 18.86794 0.062559 0.021591 0.016948 5.93275 9.75777 23.64467 0.050150 -0.000853 0.023954 0.40043 8.08589 18.85673 -0.054481 0.009367 -0.015595 2.32752 4.80748 23.64467 0.050150 -0.000853 0.023954 4.00567 3.13559 18.85673 -0.054481 0.009367 -0.015595 ----------------------------------------------------------------------------------- total drift: 0.000125 -0.000512 0.000202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1020708681 eV energy without entropy= -505.1020708681 energy(sigma->0) = -505.10207087 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3166092E-01 (-0.5588963E+00) number of electron 319.9999969 magnetization augmentation part 24.3095615 magnetization free energy = -0.499612566750E+03 energy without entropy= -0.499612566750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1623177E-01 (-0.2053601E-01) number of electron 319.9999969 magnetization augmentation part 24.3042493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 1.3231 free energy = -0.499628798519E+03 energy without entropy= -0.499628798519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3394385E-02 (-0.7122789E-03) number of electron 319.9999969 magnetization augmentation part 24.3053601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 1.0294 1.9275 free energy = -0.499625404134E+03 energy without entropy= -0.499625404134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5192545E-03 (-0.2270639E-03) number of electron 319.9999969 magnetization augmentation part 24.3057050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.3819 1.0218 1.0218 free energy = -0.499624884879E+03 energy without entropy= -0.499624884879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1818125E-04 (-0.3798385E-04) number of electron 319.9999969 magnetization augmentation part 24.3050986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 2.4350 0.9203 1.1737 1.1737 free energy = -0.499624866698E+03 energy without entropy= -0.499624866698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1154870E-04 (-0.4605394E-05) number of electron 319.9999969 magnetization augmentation part 24.3049753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 2.6892 1.4944 1.2991 0.9976 0.9976 free energy = -0.499624855149E+03 energy without entropy= -0.499624855149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3523302E-05 (-0.1488457E-05) number of electron 319.9999969 magnetization augmentation part 24.3049753 magnetization free energy = -0.499624851626E+03 energy without entropy= -0.499624851626E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5996 2 -41.5996 3 -44.6076 4 -44.6076 5-100.0208 6 -96.5395 7-100.0208 8 -96.5395 9 -79.6872 10 -76.0821 11 -79.6872 12 -76.0821 13 -80.1260 14 -76.0407 15 -80.1260 16 -76.0407 17 -79.5017 18 -76.4547 19 -79.5017 20 -76.4547 21 -79.6678 22 -76.4222 23 -79.6678 24 -76.4222 25 -78.5235 26 -76.8691 27 -78.5235 28 -76.8691 29 -78.3439 30 -76.8790 31 -78.3439 32 -76.8790 33 -77.6373 34 -77.4162 35 -77.6373 36 -77.4162 37 -80.6841 38 -80.6444 39 -80.6841 40 -80.6444 41 -80.6592 42 -80.5723 43 -80.6592 44 -80.5723 45 -81.3216 46 -79.8297 47 -81.3216 48 -79.8297 49 -42.6118 50 -39.7359 51 -42.6118 52 -39.7359 53 -42.2084 54 -39.8771 55 -42.2084 56 -39.8771 57 -41.7827 58 -40.1144 59 -41.7827 60 -40.1144 61 -42.1406 62 -40.1932 63 -42.1406 64 -40.1932 65 -41.5989 66 -39.9875 67 -41.5989 68 -39.9875 69 -40.2428 70 -41.1082 71 -40.2428 72 -41.1082 73 -43.6333 74 -44.1331 75 -43.6333 76 -44.1331 77 -44.0520 78 -44.0214 79 -44.0520 80 -44.0214 81 -44.1609 82 -43.9038 83 -44.1609 84 -43.9038 85 -43.4590 86 -44.1526 87 -43.4590 88 -44.1526 89 -45.0442 90 -43.2751 91 -45.0442 92 -43.2751 93 -45.1947 94 -43.1435 95 -45.1947 96 -43.1435 E-fermi : -2.1338 XC(G=0): -4.2116 alpha+bet : -3.1374 Fermi energy: -2.1337938501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4889 2.00000 2 -28.4706 2.00000 3 -26.0651 2.00000 4 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-.632E+01 0.234E+01 0.404E+01 -.115E-03 -.509E-05 -.157E-02 0.471E+02 0.431E+02 -.241E+03 -.520E+02 -.480E+02 0.247E+03 0.478E+01 0.483E+01 -.517E+01 -.460E-04 -.166E-04 0.794E-03 -.332E+02 0.175E+02 -.636E+01 0.396E+02 -.198E+02 0.227E+01 -.632E+01 0.234E+01 0.404E+01 -.115E-03 -.469E-05 -.157E-02 ----------------------------------------------------------------------------------------------- -.226E+02 0.150E+02 0.188E+03 -.789E-12 -.639E-12 0.364E-11 0.226E+02 -.150E+02 -.188E+03 -.598E-02 -.259E-02 -.455E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17992 9.72019 15.15449 -0.026721 0.001073 0.060955 3.57469 4.76989 15.15449 -0.026721 0.001073 0.060955 6.72357 9.19234 21.20770 0.019013 0.002930 -0.019602 3.11834 4.24204 21.20770 0.019013 0.002930 -0.019602 3.15889 8.20247 19.01370 0.048550 -1.209972 0.468240 4.15588 1.31043 12.86438 -0.089643 -0.286196 0.321585 6.76412 3.25217 19.01370 0.048550 -1.209972 0.468240 0.55064 6.26072 12.86438 -0.089643 -0.286196 0.321585 0.79350 2.42123 18.91304 -0.245648 0.246594 -0.032225 6.63548 6.97410 12.26562 -0.128598 0.142734 -0.125958 4.39874 7.37152 18.91304 -0.245648 0.246594 -0.032225 3.03025 2.02380 12.26562 -0.128598 0.142734 -0.125958 3.08985 8.66776 20.51835 0.010722 0.053659 -0.058657 4.44221 0.02328 12.23071 0.020819 -0.017014 -0.074307 6.69509 3.71746 20.51835 0.010722 0.053659 -0.058657 0.83698 4.97358 12.23071 0.020819 -0.017014 -0.074307 3.19625 9.39349 18.21954 -0.001383 0.666369 -0.434293 3.78001 0.99430 14.35319 0.011352 0.040409 -0.152566 6.80148 4.44319 18.21954 -0.001383 0.666369 -0.434293 0.17478 5.94460 14.35319 0.011352 0.040409 -0.152566 1.97802 7.33290 18.76476 0.179730 0.206681 0.018718 5.36675 2.18788 12.91401 0.211545 0.161221 -0.033665 5.58325 2.38260 18.76476 0.179730 0.206681 0.018718 1.76151 7.13817 12.91401 0.211545 0.161221 -0.033665 1.20158 0.58673 16.68148 0.191603 -0.504073 -0.049850 5.80043 8.65233 14.03504 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5.33561 23.05847 0.091723 0.117650 -0.126502 3.21120 3.43659 19.36602 0.129236 0.049123 0.090635 6.49787 0.38532 23.05847 0.091723 0.117650 -0.126502 6.81644 8.38689 19.36602 0.129236 0.049123 0.090635 1.05483 1.45009 17.08023 -0.028424 0.408183 0.174689 6.17961 7.96252 13.37753 -0.060137 0.078479 0.100010 4.66006 6.40038 17.08023 -0.028424 0.408183 0.174689 2.57437 3.01222 13.37753 -0.060137 0.078479 0.100010 1.94203 0.15507 17.16252 -0.163879 0.127729 -0.110405 5.25626 9.18796 13.36990 -0.115175 0.051652 -0.110357 5.54727 5.10537 17.16252 -0.163879 0.127729 -0.110405 1.65103 4.23767 13.36990 -0.115175 0.051652 -0.110357 1.17045 4.81727 15.76749 -0.109978 0.083126 -0.154179 5.94448 5.14157 14.02381 -0.170453 -0.067861 0.009967 4.77568 9.76756 15.76749 -0.109978 0.083126 -0.154179 2.33925 0.19128 14.02381 -0.170453 -0.067861 0.009967 1.70763 5.89204 16.71180 0.036289 -0.094696 0.011709 5.23593 3.87447 13.28730 -0.090196 0.107599 0.119999 5.31286 0.94175 16.71180 0.036289 -0.094696 0.011709 1.63070 8.82476 13.28730 -0.090196 0.107599 0.119999 1.62624 7.91907 15.74733 -0.007646 -0.037155 -0.001758 6.34717 2.03733 14.03072 0.095899 -0.013759 0.077311 5.23147 2.96877 15.74733 -0.007646 -0.037155 -0.001758 2.74193 6.98763 14.03072 0.095899 -0.013759 0.077311 0.36959 7.10842 15.33431 -0.012777 -0.019167 -0.006509 0.58903 2.40504 14.58887 0.099609 0.021226 -0.033302 3.97482 2.15813 15.33431 -0.012777 -0.019167 -0.006509 4.19427 7.35534 14.58887 0.099609 0.021226 -0.033302 0.98182 1.19116 19.98694 -0.022588 0.066770 -0.088314 0.90172 6.92600 21.49659 0.012928 0.005974 0.000064 4.58705 6.14145 19.98694 -0.022588 0.066770 -0.088314 4.50696 1.97570 21.49659 0.012928 0.005974 0.000064 1.91289 0.02521 20.58198 -0.010443 0.007955 -0.017387 1.82861 8.13157 21.50732 0.059838 0.015982 -0.014960 5.51813 4.97550 20.58198 -0.010443 0.007955 -0.017387 5.43384 3.18128 21.50732 0.059838 0.015982 -0.014960 0.72993 4.98528 20.36821 0.026957 0.004648 0.025453 0.77409 3.24265 21.48291 -0.052720 0.037592 0.016040 4.33516 0.03499 20.36821 0.026957 0.004648 0.025453 4.37932 8.19295 21.48291 -0.052720 0.037592 0.016040 1.71784 6.09501 19.73522 0.021270 0.026697 0.002253 1.66637 2.03601 21.80697 -0.003911 -0.088026 -0.037098 5.32308 1.14471 19.73522 0.021270 0.026697 0.002253 5.27160 6.98631 21.80697 -0.003911 -0.088026 -0.037098 2.45404 6.20805 22.98648 0.026990 -0.089050 -0.001646 2.39836 3.20117 18.86876 -0.136447 -0.035446 -0.075756 6.05927 1.25776 22.98648 0.026990 -0.089050 -0.001646 6.00360 8.15147 18.86876 -0.136447 -0.035446 -0.075756 5.93517 9.75773 23.64583 -0.098704 -0.126228 0.168966 0.39780 8.08634 18.85598 -0.005256 0.000067 -0.013429 2.32993 4.80744 23.64583 -0.098704 -0.126228 0.168966 4.00304 3.13605 18.85598 -0.005256 0.000067 -0.013429 ----------------------------------------------------------------------------------- total drift: -0.000190 0.002839 0.007085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.0801988604 eV energy without entropy= -505.0801988604 energy(sigma->0) = -505.08019886 d Force =-0.2218446E-01[-0.821E-01, 0.377E-01] d Energy =-0.2187201E-01-0.312E-03 d Force = 0.8411020E+01[ 0.812E+01, 0.870E+01] d Ewald = 0.8411672E+01-0.652E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.021872 1 .order 0.022184 -0.037732 0.082100 (g-gl).g = 0.377E-01 g.g = 0.377E-01 gl.gl = 0.000E+00 g(Force) = 0.377E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.31826 (harmonic = 0.31487) maximal distance =0.00381816 next E = -505.108085 (d E = -0.00601) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2035686E-01 (-0.2595292E+00) number of electron 319.9999972 magnetization augmentation part 24.2955390 magnetization free energy = -0.499645212008E+03 energy without entropy= -0.499645212008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7606263E-02 (-0.9604126E-02) number of electron 319.9999972 magnetization augmentation part 24.2992614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 1.3555 free energy = -0.499652818271E+03 energy without entropy= -0.499652818271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1579863E-02 (-0.3389915E-03) number of electron 319.9999972 magnetization augmentation part 24.2976006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 1.0246 1.9566 free energy = -0.499651238408E+03 energy without entropy= -0.499651238408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2018207E-03 (-0.1078512E-03) number of electron 319.9999972 magnetization augmentation part 24.2973633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 2.4396 1.0396 1.0396 free energy = -0.499651036587E+03 energy without entropy= -0.499651036587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4609778E-05 (-0.1731880E-04) number of electron 319.9999972 magnetization augmentation part 24.2978837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 2.4564 0.9102 1.1730 1.1730 free energy = -0.499651031977E+03 energy without entropy= -0.499651031977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5017682E-05 (-0.1977614E-05) number of electron 319.9999972 magnetization augmentation part 24.2978837 magnetization free energy = -0.499651026960E+03 energy without entropy= -0.499651026960E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6058 2 -41.6058 3 -44.6123 4 -44.6123 5-100.0272 6 -96.5305 7-100.0272 8 -96.5305 9 -79.7513 10 -76.0480 11 -79.7513 12 -76.0480 13 -80.1347 14 -76.0299 15 -80.1347 16 -76.0299 17 -79.3969 18 -76.4946 19 -79.3969 20 -76.4946 21 -79.7311 22 -76.3734 23 -79.7311 24 -76.3734 25 -78.5150 26 -76.8690 27 -78.5150 28 -76.8690 29 -78.3397 30 -76.9106 31 -78.3397 32 -76.9106 33 -77.6569 34 -77.4048 35 -77.6569 36 -77.4048 37 -80.7002 38 -80.6543 39 -80.7002 40 -80.6543 41 -80.6619 42 -80.5818 43 -80.6619 44 -80.5818 45 -81.3323 46 -79.8345 47 -81.3323 48 -79.8345 49 -42.5231 50 -39.7598 51 -42.5231 52 -39.7598 53 -42.2196 54 -39.8218 55 -42.2196 56 -39.8218 57 -41.7594 58 -40.2175 59 -41.7594 60 -40.2175 61 -42.1588 62 -40.2482 63 -42.1588 64 -40.2482 65 -41.6190 66 -39.9797 67 -41.6190 68 -39.9797 69 -40.2853 70 -41.0784 71 -40.2853 72 -41.0784 73 -43.6487 74 -44.1434 75 -43.6487 76 -44.1434 77 -44.0598 78 -44.0165 79 -44.0598 80 -44.0165 81 -44.1580 82 -43.8938 83 -44.1580 84 -43.8938 85 -43.4740 86 -44.1376 87 -43.4740 88 -44.1376 89 -45.0633 90 -43.2531 91 -45.0633 92 -43.2531 93 -45.1623 94 -43.1547 95 -45.1623 96 -43.1547 E-fermi : -2.1377 XC(G=0): -4.2063 alpha+bet : -3.1374 Fermi energy: -2.1376829666 k-point 1 : 0.0000 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4.9761 0.00000 203 5.1350 0.00000 204 5.1570 0.00000 205 5.1985 0.00000 206 5.2803 0.00000 207 5.3081 0.00000 208 5.3530 0.00000 209 5.4130 0.00000 210 5.4351 0.00000 211 5.4945 0.00000 212 5.5109 0.00000 213 5.5740 0.00000 214 5.6042 0.00000 215 5.6177 0.00000 216 5.6606 0.00000 217 5.7544 0.00000 218 5.7726 0.00000 219 5.7865 0.00000 220 5.8623 0.00000 221 5.8765 0.00000 222 5.9644 0.00000 223 5.9912 0.00000 224 6.1489 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4863 2.00000 2 -28.4769 2.00000 3 -26.0582 2.00000 4 -26.0470 2.00000 5 -25.6378 2.00000 6 -25.5980 2.00000 7 -25.4471 2.00000 8 -25.4104 2.00000 9 -25.3450 2.00000 10 -25.2242 2.00000 11 -25.0353 2.00000 12 -25.0101 2.00000 13 -25.0031 2.00000 14 -24.9905 2.00000 15 -24.6090 2.00000 16 -24.5990 2.00000 17 -24.4178 2.00000 18 -24.3997 2.00000 19 -24.1633 2.00000 20 -24.1363 2.00000 21 -24.0618 2.00000 22 -23.9907 2.00000 23 -23.2636 2.00000 24 -23.2504 2.00000 25 -23.0716 2.00000 26 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-10.0222 2.00000 77 -9.9536 2.00000 78 -9.8644 2.00000 79 -9.8352 2.00000 80 -9.7660 2.00000 81 -9.6449 2.00000 82 -9.5482 2.00000 83 -9.5184 2.00000 84 -9.4939 2.00000 85 -9.1096 2.00000 86 -9.1040 2.00000 87 -8.7406 2.00000 88 -8.6371 2.00000 89 -8.5739 2.00000 90 -8.5308 2.00000 91 -8.4840 2.00000 92 -8.3641 2.00000 93 -8.2773 2.00000 94 -8.2525 2.00000 95 -8.2393 2.00000 96 -8.1819 2.00000 97 -8.1430 2.00000 98 -8.1156 2.00000 99 -8.0505 2.00000 100 -7.9874 2.00000 101 -7.9614 2.00000 102 -7.9299 2.00000 103 -7.9245 2.00000 104 -7.8994 2.00000 105 -7.8107 2.00000 106 -7.7495 2.00000 107 -7.7243 2.00000 108 -7.6630 2.00000 109 -7.6235 2.00000 110 -7.5859 2.00000 111 -7.5535 2.00000 112 -7.5464 2.00000 113 -7.4918 2.00000 114 -7.4827 2.00000 115 -7.4043 2.00000 116 -7.4020 2.00000 117 -7.0607 2.00000 118 -7.0443 2.00000 119 -6.8714 2.00000 120 -6.7963 2.00000 121 -6.6840 2.00000 122 -6.6658 2.00000 123 -6.6363 2.00000 124 -6.5850 2.00000 125 -6.4793 2.00000 126 -6.3778 2.00000 127 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----------------------------------------------------------------------------------- total drift: 0.000974 -0.001324 -0.000699 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1080787954 eV energy without entropy= -505.1080787954 energy(sigma->0) = -505.10807880 d Force = 0.2800067E-01[ 0.305E-04, 0.560E-01] d Energy = 0.2787994E-01 0.121E-03 d Force =-0.5671371E+01[-0.581E+01,-0.554E+01] d Ewald =-0.5671577E+01 0.206E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2834074E-02 (-0.2486493E+00) number of electron 319.9999974 magnetization augmentation part 24.2984998 magnetization free energy = -0.499653866051E+03 energy without entropy= -0.499653866051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5581250E-02 (-0.6830298E-02) number of electron 319.9999974 magnetization augmentation part 24.2985810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 1.1490 free energy = -0.499659447301E+03 energy without entropy= -0.499659447301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7809755E-03 (-0.2144728E-03) number of electron 319.9999974 magnetization augmentation part 24.2988531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 1.0456 1.7828 free energy = -0.499658666326E+03 energy without entropy= -0.499658666326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1317375E-03 (-0.8952476E-04) number of electron 319.9999974 magnetization augmentation part 24.2986779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2730 1.0164 1.0164 free energy = -0.499658534588E+03 energy without entropy= -0.499658534588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1255436E-04 (-0.1542729E-04) number of electron 319.9999974 magnetization augmentation part 24.2987736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 2.4310 1.1130 1.1130 0.8241 free energy = -0.499658522034E+03 energy without entropy= -0.499658522034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1988985E-05 (-0.2588933E-05) number of electron 319.9999974 magnetization augmentation part 24.2987736 magnetization free energy = -0.499658520045E+03 energy without entropy= -0.499658520045E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5958 2 -41.5958 3 -44.6300 4 -44.6300 5-100.0300 6 -96.5214 7-100.0300 8 -96.5214 9 -79.7868 10 -76.0310 11 -79.7868 12 -76.0310 13 -80.1543 14 -76.0433 15 -80.1543 16 -76.0433 17 -79.3393 18 -76.4764 19 -79.3393 20 -76.4764 21 -79.7362 22 -76.3761 23 -79.7362 24 -76.3761 25 -78.5168 26 -76.8590 27 -78.5168 28 -76.8590 29 -78.3446 30 -76.8590 31 -78.3446 32 -76.8590 33 -77.6312 34 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0.234E-02 0.467E+02 0.428E+02 -.241E+03 -.514E+02 -.476E+02 0.246E+03 0.471E+01 0.477E+01 -.512E+01 0.160E-03 0.222E-04 -.106E-02 -.333E+02 0.176E+02 -.614E+01 0.396E+02 -.200E+02 0.202E+01 -.633E+01 0.235E+01 0.407E+01 -.965E-04 0.602E-04 0.234E-02 ----------------------------------------------------------------------------------------------- -.229E+02 0.105E+02 0.189E+03 -.583E-12 0.295E-12 0.231E-11 0.229E+02 -.105E+02 -.189E+03 -.355E-01 0.778E-02 0.205E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17853 9.72088 15.15722 0.004537 -0.016461 0.014809 3.57329 4.77059 15.15722 0.004537 -0.016461 0.014809 6.72437 9.19245 21.20651 0.012890 0.003618 0.010721 3.11914 4.24215 21.20651 0.012890 0.003618 0.010721 3.16006 8.19123 19.01863 -0.024366 0.244308 -0.188683 4.15592 1.30758 12.86646 -0.115742 0.002956 0.150106 6.76530 3.24094 19.01863 -0.024366 0.244308 -0.188683 0.55068 6.25787 12.86646 -0.115742 0.002956 0.150106 0.79157 2.42268 18.91176 0.012918 0.009760 -0.003084 6.63619 6.97598 12.26426 -0.037220 0.037658 -0.046094 4.39680 7.37298 18.91176 0.012918 0.009760 -0.003084 3.03095 2.02569 12.26426 -0.037220 0.037658 -0.046094 3.08928 8.66779 20.51834 0.035365 -0.020951 -0.000150 4.44303 0.02342 12.22995 0.024408 -0.080371 -0.062862 6.69451 3.71749 20.51834 0.035365 -0.020951 -0.000150 0.83779 4.97371 12.22995 0.024408 -0.080371 -0.062862 3.19497 9.39978 18.21492 0.008921 -0.186958 0.160433 3.77973 0.99484 14.35277 0.010707 0.006691 -0.091728 6.80020 4.44949 18.21492 0.008921 -0.186958 0.160433 0.17450 5.94514 14.35277 0.010707 0.006691 -0.091728 1.98038 7.33557 18.76493 -0.037191 -0.062877 0.018217 5.36711 2.18915 12.91257 0.149271 0.078029 -0.003392 5.58562 2.38528 18.76493 -0.037191 -0.062877 0.018217 1.76188 7.13944 12.91257 0.149271 0.078029 -0.003392 1.20256 0.58178 16.68160 -0.098463 0.039416 -0.001384 5.80003 8.65094 14.03436 0.065214 -0.129975 0.050631 4.80780 5.53208 16.68160 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3.43722 19.36724 0.011032 0.009053 0.013884 6.49834 0.38550 23.05767 0.028696 -0.047771 -0.013962 6.81741 8.38752 19.36724 0.011032 0.009053 0.013884 1.05574 1.45369 17.08154 0.028455 0.030649 -0.018333 6.17885 7.96273 13.37867 -0.026216 0.025647 0.043697 4.66097 6.40399 17.08154 0.028455 0.030649 -0.018333 2.57362 3.01243 13.37867 -0.026216 0.025647 0.043697 1.94016 0.15736 17.16146 0.068504 -0.034786 0.038667 5.25482 9.18716 13.36872 -0.088215 0.026255 -0.089976 5.54539 5.10765 17.16146 0.068504 -0.034786 0.038667 1.64959 4.23687 13.36872 -0.088215 0.026255 -0.089976 1.16931 4.82054 15.76518 -0.038568 0.090373 -0.079704 5.94374 5.14224 14.02490 -0.145610 -0.077222 -0.004765 4.77455 9.77083 15.76518 -0.038568 0.090373 -0.079704 2.33850 0.19195 14.02490 -0.145610 -0.077222 -0.004765 1.70820 5.89075 16.71250 0.021674 -0.008772 0.040829 5.23372 3.87380 13.28813 -0.056024 0.056353 0.076710 5.31344 0.94046 16.71250 0.021674 -0.008772 0.040829 1.62849 8.82410 13.28813 -0.056024 0.056353 0.076710 1.62682 7.91781 15.74716 0.008338 -0.029440 -0.007775 6.34894 2.03730 14.03122 0.040644 -0.007460 0.010292 5.23206 2.96752 15.74716 0.008338 -0.029440 -0.007775 2.74370 6.98759 14.03122 0.040644 -0.007460 0.010292 0.36899 7.10767 15.33408 0.004271 0.015070 0.017180 0.58997 2.40455 14.58827 0.029612 -0.017279 -0.009909 3.97422 2.15738 15.33408 0.004271 0.015070 0.017180 4.19520 7.35484 14.58827 0.029612 -0.017279 -0.009909 0.98152 1.19186 19.98548 0.004062 0.008559 -0.034453 0.90194 6.92606 21.49665 0.011533 0.000939 0.000613 4.58675 6.14216 19.98548 0.004062 0.008559 -0.034453 4.50718 1.97577 21.49665 0.011533 0.000939 0.000613 1.91252 0.02544 20.58117 0.008600 -0.000589 -0.036185 1.82939 8.13182 21.50760 0.037630 0.006611 -0.000326 5.51776 4.97574 20.58117 0.008600 -0.000589 -0.036185 5.43462 3.18152 21.50760 0.037630 0.006611 -0.000326 0.73060 4.98542 20.36832 -0.001162 -0.007311 0.002815 0.77376 3.24391 21.48429 -0.043223 0.035723 0.029930 4.33584 0.03512 20.36832 -0.001162 -0.007311 0.002815 4.37900 8.19420 21.48429 -0.043223 0.035723 0.029930 1.71785 6.09488 19.73559 -0.001329 -0.007669 0.027808 1.66638 2.03569 21.80634 -0.008399 -0.027712 -0.023893 5.32308 1.14458 19.73559 -0.001329 -0.007669 0.027808 5.27161 6.98599 21.80634 -0.008399 -0.027712 -0.023893 2.45451 6.20641 22.98614 -0.009057 -0.019207 -0.004692 2.39772 3.20110 18.86810 -0.034706 0.002987 -0.015760 6.05975 1.25611 22.98614 -0.009057 -0.019207 -0.004692 6.00295 8.15140 18.86810 -0.034706 0.002987 -0.015760 5.93480 9.75607 23.64846 0.004157 -0.029777 0.058173 0.39674 8.08651 18.85553 0.006109 0.007721 -0.020199 2.32956 4.80577 23.64846 0.004157 -0.029777 0.058173 4.00198 3.13622 18.85553 0.006109 0.007721 -0.020199 ----------------------------------------------------------------------------------- total drift: 0.002929 0.000463 0.003072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1135236538 eV energy without entropy= -505.1135236538 energy(sigma->0) = -505.11352365 d Force = 0.5461305E-02[-0.668E-02, 0.176E-01] d Energy = 0.5444858E-02 0.164E-04 d Force = 0.2006880E+02[ 0.200E+02, 0.201E+02] d Ewald = 0.2006876E+02 0.401E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005445 1 .order -0.005461 -0.017598 0.006675 (g-gl).g = 0.204E-01 g.g = 0.204E-01 gl.gl = 0.377E-01 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho =-0.448E-04 gamma = 0.54187 trial = 0.86365 opt step = 0.62614 (harmonic = 0.62614) maximal distance =0.00522815 next E = -505.114458 (d E = -0.00638) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1138268E-04 (-0.1877532E-01) number of electron 319.9999973 magnetization augmentation part 24.2986798 magnetization free energy = -0.499658533417E+03 energy without entropy= -0.499658533417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4083135E-03 (-0.5094785E-03) number of electron 319.9999973 magnetization augmentation part 24.2987523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 1.1246 free energy = -0.499658941730E+03 energy without entropy= -0.499658941730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5779615E-04 (-0.1637366E-04) number of electron 319.9999973 magnetization augmentation part 24.2985491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 1.0602 1.7791 free energy = -0.499658883934E+03 energy without entropy= -0.499658883934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7843410E-05 (-0.7412393E-05) number of electron 319.9999973 magnetization augmentation part 24.2985491 magnetization free energy = -0.499658876090E+03 energy without entropy= -0.499658876090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5952 2 -41.5952 3 -44.6295 4 -44.6295 5-100.0312 6 -96.5213 7-100.0313 8 -96.5213 9 -79.7801 10 -76.0315 11 -79.7801 12 -76.0315 13 -80.1519 14 -76.0371 15 -80.1519 16 -76.0371 17 -79.3567 18 -76.4791 19 -79.3567 20 -76.4791 21 -79.7366 22 -76.3718 23 -79.7366 24 -76.3718 25 -78.5160 26 -76.8583 27 -78.5160 28 -76.8583 29 -78.3418 30 -76.8688 31 -78.3418 32 -76.8688 33 -77.6357 34 -77.4073 35 -77.6357 36 -77.4073 37 -80.7142 38 -80.6626 39 -80.7142 40 -80.6626 41 -80.6847 42 -80.5923 43 -80.6847 44 -80.5923 45 -81.3372 46 -79.8637 47 -81.3372 48 -79.8637 49 -42.5157 50 -39.7402 51 -42.5157 52 -39.7402 53 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-.395E-03 -.529E-03 ----------------------------------------------------------------------------------------------- -.227E+02 0.108E+02 0.189E+03 0.135E-12 -.405E-12 -.280E-11 0.227E+02 -.108E+02 -.189E+03 -.410E-01 0.338E-01 0.726E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17944 9.72035 15.15555 -0.009682 -0.004935 0.034103 3.57420 4.77006 15.15555 -0.009682 -0.004935 0.034103 6.72388 9.19238 21.20732 0.016665 0.003553 -0.003402 3.11864 4.24209 21.20732 0.016665 0.003553 -0.003402 3.15950 8.19207 19.01780 -0.009398 0.123469 -0.113136 4.15529 1.30792 12.86712 -0.078543 -0.011713 0.112900 6.76474 3.24178 19.01780 -0.009398 0.123469 -0.113136 0.55006 6.25822 12.86712 -0.078543 -0.011713 0.112900 0.79139 2.42322 18.91252 0.002552 0.008154 -0.013944 6.63484 6.97543 12.26448 -0.010600 0.040829 -0.042087 4.39663 7.37351 18.91252 0.002552 0.008154 -0.013944 3.02961 2.02514 12.26448 -0.010600 0.040829 -0.042087 3.08979 8.66812 20.51793 0.018528 -0.017993 0.005034 4.44253 0.02320 12.23002 0.026133 -0.054579 -0.049011 6.69503 3.71783 20.51793 0.018528 -0.017993 0.005034 0.83729 4.97350 12.23002 0.026133 -0.054579 -0.049011 3.19595 9.39912 18.21576 -0.007842 -0.102702 0.089869 3.78005 0.99470 14.35197 0.003892 0.008498 -0.059388 6.80118 4.44882 18.21576 -0.007842 -0.102702 0.089869 0.17481 5.94500 14.35197 0.003892 0.008498 -0.059388 1.97976 7.33489 18.76490 -0.009160 -0.026816 0.015721 5.36816 2.18918 12.91342 0.098411 0.060266 -0.017136 5.58500 2.38460 18.76490 -0.009160 -0.026816 0.015721 1.76292 7.13947 12.91342 0.098411 0.060266 -0.017136 1.20306 0.58237 16.68119 -0.070872 -0.000251 0.005712 5.80109 8.65064 14.03486 0.034264 -0.096896 0.028614 4.80830 5.53266 16.68119 -0.070872 -0.000251 0.005712 2.19586 3.70035 14.03486 0.034264 -0.096896 0.028614 1.87383 4.96585 16.44119 0.005642 0.020508 -0.009577 5.07754 4.66513 13.87020 0.106124 -0.000478 -0.005602 5.47907 0.01555 16.44119 0.005642 0.020508 -0.009577 1.47231 9.61543 13.87020 0.106124 -0.000478 -0.005602 0.67924 7.84055 15.99723 0.008613 -0.028367 -0.021570 6.97237 1.93971 14.85159 -0.026883 -0.018230 -0.033179 4.28447 2.89026 15.99723 0.008613 -0.028367 -0.021570 3.36713 6.89001 14.85159 -0.026883 -0.018230 -0.033179 1.11181 0.58484 20.78264 -0.002878 0.021243 -0.008858 0.98571 7.81185 21.94000 -0.019622 0.000816 0.013359 4.71704 5.53513 20.78264 -0.002878 0.021243 -0.008858 4.59095 2.86155 21.94000 -0.019622 0.000816 0.013359 1.54364 5.52030 20.55295 0.001928 0.021207 0.013358 1.61589 3.00798 21.96985 0.034240 0.040760 0.055044 5.14888 0.57001 20.55295 0.001928 0.021207 0.013358 5.22113 7.95828 21.96985 0.034240 0.040760 0.055044 2.89334 5.33641 23.05747 0.020979 -0.039369 -0.012342 3.21226 3.43706 19.36687 0.011586 0.010338 0.018438 6.49858 0.38612 23.05747 0.020979 -0.039369 -0.012342 6.81749 8.38735 19.36687 0.011586 0.010338 0.018438 1.05485 1.45351 17.08166 0.031698 0.039903 -0.008887 6.17903 7.96310 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0.36938 7.10815 15.33424 -0.002644 0.003396 0.009644 0.58989 2.40507 14.58852 0.026370 -0.018842 -0.011968 3.97461 2.15786 15.33424 -0.002644 0.003396 0.009644 4.19513 7.35536 14.58852 0.026370 -0.018842 -0.011968 0.98160 1.19175 19.98604 0.001088 0.010462 -0.036376 0.90186 6.92605 21.49661 0.010159 0.001006 0.001142 4.58684 6.14204 19.98604 0.001088 0.010462 -0.036376 4.50709 1.97576 21.49661 0.010159 0.001006 0.001142 1.91274 0.02532 20.58169 0.003258 0.001402 -0.034026 1.82917 8.13173 21.50730 0.032838 0.006507 0.003309 5.51797 4.97561 20.58169 0.003258 0.001402 -0.034026 5.43440 3.18143 21.50730 0.032838 0.006507 0.003309 0.73026 4.98534 20.36841 0.004776 -0.004270 0.001778 0.77368 3.24318 21.48334 -0.032440 0.037025 0.035143 4.33549 0.03505 20.36841 0.004776 -0.004270 0.001778 4.37891 8.19347 21.48334 -0.032440 0.037025 0.035143 1.71798 6.09515 19.73533 -0.001808 -0.007656 0.023068 1.66634 2.03537 21.80659 -0.005752 -0.019093 -0.021804 5.32322 1.14485 19.73533 -0.001808 -0.007656 0.023068 5.27157 6.98566 21.80659 -0.005752 -0.019093 -0.021804 2.45432 6.20709 22.98639 -0.002996 -0.026609 -0.006616 2.39733 3.20093 18.86813 -0.025166 0.003096 -0.015014 6.05956 1.25680 22.98639 -0.002996 -0.026609 -0.006616 6.00256 8.15122 18.86813 -0.025166 0.003096 -0.015014 5.93445 9.75653 23.64752 0.004153 -0.032840 0.061541 0.39753 8.08638 18.85580 -0.005961 0.007276 -0.019132 2.32921 4.80624 23.64752 0.004153 -0.032840 0.061541 4.00276 3.13609 18.85580 -0.005961 0.007276 -0.019132 ----------------------------------------------------------------------------------- total drift: -0.005559 0.008299 -0.002925 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1144423376 eV energy without entropy= -505.1144423376 energy(sigma->0) = -505.11444234 d Force = 0.8967909E-03[-0.422E-04, 0.184E-02] d Energy = 0.9186838E-03-0.219E-04 d Force =-0.5513129E+01[-0.552E+01,-0.551E+01] d Ewald =-0.5513128E+01-0.934E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6341578E-02 (-0.1065277E+00) number of electron 319.9999976 magnetization augmentation part 24.2948613 magnetization free energy = -0.499665225512E+03 energy without entropy= -0.499665225512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1634776E-02 (-0.2190287E-02) number of electron 319.9999976 magnetization augmentation part 24.2960392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 1.0839 free energy = -0.499666860288E+03 energy without entropy= -0.499666860288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2263436E-03 (-0.6777584E-04) number of electron 319.9999976 magnetization augmentation part 24.2956348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 1.0443 1.7947 free energy = -0.499666633944E+03 energy without entropy= -0.499666633944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8115228E-04 (-0.3328311E-04) number of electron 319.9999976 magnetization augmentation part 24.2955248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 2.2384 0.9749 0.9749 free energy = -0.499666552792E+03 energy without entropy= -0.499666552792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8387287E-05 (-0.6788579E-05) number of electron 319.9999976 magnetization augmentation part 24.2955248 magnetization free energy = -0.499666544405E+03 energy without entropy= -0.499666544405E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6067 2 -41.6067 3 -44.6321 4 -44.6321 5-100.0409 6 -96.5217 7-100.0409 8 -96.5217 9 -79.7896 10 -76.0246 11 -79.7896 12 -76.0246 13 -80.1523 14 -76.0363 15 -80.1523 16 -76.0363 17 -79.3903 18 -76.5082 19 -79.3903 20 -76.5082 21 -79.7336 22 -76.3496 23 -79.7336 24 -76.3496 25 -78.5366 26 -76.8573 27 -78.5366 28 -76.8573 29 -78.3644 30 -76.8616 31 -78.3644 32 -76.8616 33 -77.6452 34 -77.4199 35 -77.6452 36 -77.4199 37 -80.7205 38 -80.6572 39 -80.7205 40 -80.6572 41 -80.6969 42 -80.5835 43 -80.6969 44 -80.5835 45 -81.3310 46 -79.8827 47 -81.3310 48 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-.200E+02 0.184E+01 -.632E+01 0.236E+01 0.409E+01 -.221E-03 0.219E-03 -.151E-02 ----------------------------------------------------------------------------------------------- -.240E+02 0.117E+02 0.188E+03 -.639E-13 -.309E-12 0.632E-12 0.240E+02 -.116E+02 -.188E+03 0.592E-02 -.178E-01 0.674E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17735 9.72132 15.15975 0.025633 -0.030513 -0.030236 3.57211 4.77103 15.15975 0.025633 -0.030513 -0.030236 6.72528 9.19260 21.20559 0.006113 0.002588 0.033325 3.12004 4.24230 21.20559 0.006113 0.002588 0.033325 3.16044 8.19321 19.01687 -0.043116 -0.029735 -0.004409 4.15476 1.30694 12.86838 0.007890 0.052286 -0.015844 6.76567 3.24291 19.01687 -0.043116 -0.029735 -0.004409 0.54952 6.25723 12.86838 0.007890 0.052286 -0.015844 0.79181 2.42231 18.91064 -0.005346 0.051080 -0.012355 6.63735 6.97750 12.26306 -0.024438 -0.004320 -0.015927 4.39705 7.37261 18.91064 -0.005346 0.051080 -0.012355 3.03212 2.02720 12.26306 -0.024438 -0.004320 -0.015927 3.08917 8.66702 20.51888 0.047390 -0.005428 -0.037129 4.44416 0.02238 12.22874 -0.001631 -0.012835 0.009183 6.69440 3.71673 20.51888 0.047390 -0.005428 -0.037129 0.83892 4.97267 12.22874 -0.001631 -0.012835 0.009183 3.19376 9.39810 18.21613 0.026084 0.011795 0.026467 3.77949 0.99519 14.35222 0.006061 -0.006992 -0.037538 6.79899 4.44780 18.21613 0.026084 0.011795 0.026467 0.17426 5.94548 14.35222 0.006061 -0.006992 -0.037538 1.98082 7.33567 18.76532 -0.022079 -0.039542 0.006954 5.36829 2.19051 12.91129 0.061361 0.005873 0.021989 5.58605 2.38537 18.76532 -0.022079 -0.039542 0.006954 1.76305 7.14081 12.91129 0.061361 0.005873 0.021989 1.20039 0.58116 16.68217 -0.037115 0.042610 0.060270 5.79971 8.64900 14.03450 -0.002053 -0.041116 0.047929 4.80563 5.53146 16.68217 -0.037115 0.042610 0.060270 2.19447 3.69871 14.03450 -0.002053 -0.041116 0.047929 1.87423 4.96644 16.43959 -0.055071 -0.011921 -0.048319 5.07946 4.66455 13.87002 -0.016661 0.012309 0.052219 5.47947 0.01615 16.43959 -0.055071 -0.011921 -0.048319 1.47423 9.61485 13.87002 -0.016661 0.012309 0.052219 0.68028 7.84023 15.99671 -0.001974 -0.045998 -0.027003 6.97200 1.93835 14.85070 0.041533 0.002772 0.001531 4.28552 2.88994 15.99671 -0.001974 -0.045998 -0.027003 3.36676 6.88865 14.85070 0.041533 0.002772 0.001531 1.11237 0.58627 20.78178 -0.003126 0.019858 -0.023631 0.98584 7.81190 21.94014 -0.000482 0.014000 0.003279 4.71761 5.53657 20.78178 -0.003126 0.019858 -0.023631 4.59107 2.86160 21.94014 -0.000482 0.014000 0.003279 1.54340 5.52126 20.55480 -0.001232 0.009784 -0.004051 1.61585 3.00880 21.97228 0.022800 0.003887 0.023203 5.14863 0.57097 20.55480 -0.001232 0.009784 -0.004051 5.22109 7.95909 21.97228 0.022800 0.003887 0.023203 2.89335 5.33425 23.05760 -0.007556 -0.061737 0.020314 3.21236 3.43763 19.36806 -0.025777 -0.006850 -0.028189 6.49858 0.38395 23.05760 -0.007556 -0.061737 0.020314 6.81759 8.38793 19.36806 -0.025777 -0.006850 -0.028189 1.05741 1.45481 17.08122 0.022132 0.011003 -0.033873 6.17812 7.96271 13.37976 -0.004154 -0.008091 0.008597 4.66265 6.40510 17.08122 0.022132 0.011003 -0.033873 2.57288 3.01242 13.37976 -0.004154 -0.008091 0.008597 1.94065 0.15815 17.16186 0.017113 -0.016145 -0.001780 5.25273 9.18637 13.36681 -0.046561 -0.010343 -0.048703 5.54588 5.10844 17.16186 0.017113 -0.016145 -0.001780 1.64750 4.23607 13.36681 -0.046561 -0.010343 -0.048703 1.16834 4.82483 15.76261 0.003709 0.090214 -0.045472 5.94195 5.14223 14.02589 -0.059584 -0.053672 -0.010636 4.77358 9.77512 15.76261 0.003709 0.090214 -0.045472 2.33671 0.19194 14.02589 -0.059584 -0.053672 -0.010636 1.70887 5.89002 16.71380 0.023839 0.023718 0.055404 5.23119 3.87314 13.28930 -0.020019 0.015396 0.041284 5.31411 0.93972 16.71380 0.023839 0.023718 0.055404 1.62595 8.82344 13.28930 -0.020019 0.015396 0.041284 1.62765 7.91630 15.74683 0.003854 -0.029346 -0.012063 6.35068 2.03725 14.03126 -0.002986 -0.003385 -0.040858 5.23289 2.96600 15.74683 0.003854 -0.029346 -0.012063 2.74545 6.98754 14.03126 -0.002986 -0.003385 -0.040858 0.36852 7.10725 15.33413 0.011609 0.027971 0.021038 0.59065 2.40356 14.58773 0.002195 -0.032001 0.001017 3.97375 2.15695 15.33413 0.011609 0.027971 0.021038 4.19589 7.35386 14.58773 0.002195 -0.032001 0.001017 0.98145 1.19223 19.98404 0.001778 0.007951 -0.023402 0.90226 6.92610 21.49671 0.011082 0.003228 0.002282 4.58668 6.14252 19.98404 0.001778 0.007951 -0.023402 4.50750 1.97580 21.49671 0.011082 0.003228 0.002282 1.91238 0.02561 20.57984 0.003121 0.003181 -0.026835 1.83038 8.13206 21.50800 0.008923 -0.005121 0.010958 5.51761 4.97590 20.57984 0.003121 0.003181 -0.026835 5.43562 3.18177 21.50800 0.008923 -0.005121 0.010958 0.73108 4.98540 20.36827 0.000841 -0.007578 0.014897 0.77310 3.24553 21.48609 -0.010583 0.025096 0.046246 4.33632 0.03511 20.36827 0.000841 -0.007578 0.014897 4.37833 8.19582 21.48609 -0.010583 0.025096 0.046246 1.71766 6.09442 19.73640 0.007637 0.008040 0.020078 1.66628 2.03559 21.80557 -0.012205 0.026605 -0.013928 5.32290 1.14413 19.73640 0.007637 0.008040 0.020078 5.27152 6.98589 21.80557 -0.012205 0.026605 -0.013928 2.45464 6.20508 22.98573 -0.004174 -0.030551 -0.001103 2.39754 3.20136 18.86773 -0.013095 0.012410 0.011298 6.05987 1.25478 22.98573 -0.004174 -0.030551 -0.001103 6.00278 8.15166 18.86773 -0.013095 0.012410 0.011298 5.93526 9.75482 23.65087 0.038260 0.001263 0.018053 0.39578 8.08682 18.85481 0.020061 0.008302 -0.014533 2.33003 4.80453 23.65087 0.038260 0.001263 0.018053 4.00102 3.13652 18.85481 0.020061 0.008302 -0.014533 ----------------------------------------------------------------------------------- total drift: 0.008894 -0.002515 -0.004111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1208297734 eV energy without entropy= -505.1208297734 energy(sigma->0) = -505.12082977 d Force = 0.6460801E-02[ 0.288E-02, 0.100E-01] d Energy = 0.6387436E-02 0.734E-04 d Force = 0.1739587E+02[ 0.174E+02, 0.174E+02] d Ewald = 0.1739588E+02-0.128E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006387 1 .order -0.006461 -0.010044 -0.002878 (g-gl).g = 0.207E-01 g.g = 0.207E-01 gl.gl = 0.204E-01 g(Force) = 0.207E-01 g(Stress)= 0.000E+00 ortho = 0.178E-03 gamma = 1.01417 trial = 0.48013 opt step = 0.69163 (harmonic = 0.67292) maximal distance =0.00903558 next E = -505.121457 (d E = -0.00701) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8450671E-03 (-0.2069066E-01) number of electron 319.9999978 magnetization augmentation part 24.2939624 magnetization free energy = -0.499667397859E+03 energy without entropy= -0.499667397859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3220425E-03 (-0.4334660E-03) number of electron 319.9999978 magnetization augmentation part 24.2944670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0955 1.0955 free energy = -0.499667719902E+03 energy without entropy= -0.499667719902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5031502E-04 (-0.1246577E-04) number of electron 319.9999978 magnetization augmentation part 24.2943165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 1.0225 1.8616 free energy = -0.499667669587E+03 energy without entropy= -0.499667669587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1785100E-04 (-0.7007801E-05) number of electron 319.9999978 magnetization augmentation part 24.2942510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 2.2643 0.9821 0.9821 free energy = -0.499667651736E+03 energy without entropy= -0.499667651736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6869013E-06 (-0.1572375E-05) number of electron 319.9999978 magnetization augmentation part 24.2942510 magnetization free energy = -0.499667652423E+03 energy without entropy= -0.499667652423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6140 2 -41.6140 3 -44.6347 4 -44.6347 5-100.0485 6 -96.5219 7-100.0485 8 -96.5219 9 -79.7974 10 -76.0206 11 -79.7974 12 -76.0206 13 -80.1549 14 -76.0367 15 -80.1549 16 -76.0367 17 -79.4080 18 -76.5221 19 -79.4080 20 -76.5220 21 -79.7349 22 -76.3402 23 -79.7349 24 -76.3402 25 -78.5498 26 -76.8574 27 -78.5498 28 -76.8574 29 -78.3773 30 -76.8584 31 -78.3773 32 -76.8584 33 -77.6513 34 -77.4272 35 -77.6513 36 -77.4272 37 -80.7249 38 -80.6558 39 -80.7249 40 -80.6558 41 -80.7046 42 -80.5810 43 -80.7046 44 -80.5810 45 -81.3281 46 -79.8944 47 -81.3281 48 -79.8944 49 -42.5297 50 -39.7637 51 -42.5297 52 -39.7637 53 -42.2639 54 -39.8151 55 -42.2639 56 -39.8151 57 -41.7569 58 -40.1715 59 -41.7569 60 -40.1715 61 -42.2113 62 -40.1878 63 -42.2113 64 -40.1878 65 -41.6083 66 -40.0210 67 -41.6083 68 -40.0210 69 -40.2587 70 -41.0763 71 -40.2587 72 -41.0763 73 -43.6674 74 -44.1514 75 -43.6674 76 -44.1514 77 -44.0881 78 -44.0155 79 -44.0881 80 -44.0155 81 -44.2030 82 -43.9026 83 -44.2030 84 -43.9026 85 -43.5138 86 -44.1274 87 -43.5138 88 -44.1274 89 -45.0699 90 -43.3016 91 -45.0699 92 -43.3016 93 -45.1353 94 -43.2159 95 -45.1353 96 -43.2159 E-fermi : -2.1543 XC(G=0): -4.2295 alpha+bet : -3.1374 Fermi energy: -2.1542883448 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5093 2.00000 2 -28.4905 2.00000 3 -26.0550 2.00000 4 -26.0310 2.00000 5 -25.6639 2.00000 6 -25.5844 2.00000 7 -25.4891 2.00000 8 -25.4116 2.00000 9 -25.4090 2.00000 10 -25.1675 2.00000 11 -25.0607 2.00000 12 -25.0054 2.00000 13 -24.9972 2.00000 14 -24.9721 2.00000 15 -24.6092 2.00000 16 -24.6043 2.00000 17 -24.3625 2.00000 18 -24.3525 2.00000 19 -24.3386 2.00000 20 -24.3034 2.00000 21 -24.0999 2.00000 22 -24.0081 2.00000 23 -23.3067 2.00000 24 -23.2812 2.00000 25 -23.1116 2.00000 26 -23.1112 2.00000 27 -22.3394 2.00000 28 -22.3251 2.00000 29 -22.0012 2.00000 30 -21.9983 2.00000 31 -21.6791 2.00000 32 -21.5643 2.00000 33 -21.4682 2.00000 34 -21.4443 2.00000 35 -20.9391 2.00000 36 -20.7603 2.00000 37 -20.7261 2.00000 38 -20.6218 2.00000 39 -20.5667 2.00000 40 -20.5096 2.00000 41 -14.7851 2.00000 42 -14.4330 2.00000 43 -13.9015 2.00000 44 -13.8087 2.00000 45 -13.7519 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288128 Edisp (eV): -5.45373 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 81831.42391 82321.67295-88937.36039 -417.35100 238.24893 567.76740 Hartree 86574.05352 86943.72354-81072.08248 -278.11468 98.50357 328.19546 E(xc) -1471.42793 -1470.76441 -1474.13760 -0.68153 0.58933 1.66612 Local ************************165646.39877 683.51856 -296.15137 -852.56804 n-local -841.79444 -835.69579 -859.38602 -1.68019 -2.12191 1.83401 augment 207.85294 208.12052 219.81417 0.63085 -2.76246 -2.55464 Kinetic 6082.05191 6074.96006 6268.35190 11.82449 -36.12520 -43.30524 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80948 -6.88449 -5.89710 0.13439 -0.10114 0.07823 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0.465E+02 0.426E+02 -.241E+03 -.511E+02 -.473E+02 0.246E+03 0.466E+01 0.473E+01 -.511E+01 0.897E-04 -.519E-04 -.689E-03 -.332E+02 0.177E+02 -.587E+01 0.396E+02 -.201E+02 0.173E+01 -.632E+01 0.236E+01 0.410E+01 -.126E-03 0.104E-03 -.858E-03 0.465E+02 0.426E+02 -.241E+03 -.511E+02 -.473E+02 0.246E+03 0.466E+01 0.473E+01 -.511E+01 0.897E-04 -.519E-04 -.689E-03 -.332E+02 0.177E+02 -.587E+01 0.396E+02 -.201E+02 0.173E+01 -.632E+01 0.236E+01 0.410E+01 -.126E-03 0.104E-03 -.858E-03 ----------------------------------------------------------------------------------------------- -.245E+02 0.120E+02 0.188E+03 0.774E-12 -.639E-13 0.230E-11 0.245E+02 -.120E+02 -.188E+03 0.282E-02 -.892E-02 0.498E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17642 9.72175 15.16160 0.041224 -0.041882 -0.060424 3.57119 4.77146 15.16160 0.041224 -0.041882 -0.060424 6.72589 9.19270 21.20482 0.001552 0.002128 0.051472 3.12066 4.24240 21.20482 0.001552 0.002128 0.051472 3.16085 8.19371 19.01646 -0.058868 -0.097592 0.046139 4.15452 1.30651 12.86893 0.046458 0.081407 -0.076351 6.76608 3.24342 19.01646 -0.058868 -0.097592 0.046139 0.54928 6.25680 12.86893 0.046458 0.081407 -0.076351 0.79200 2.42191 18.90981 -0.009408 0.070025 -0.012550 6.63846 6.97841 12.26243 -0.030372 -0.022875 -0.004934 4.39723 7.37221 18.90981 -0.009408 0.070025 -0.012550 3.03322 2.02811 12.26243 -0.030372 -0.022875 -0.004934 3.08889 8.66654 20.51930 0.059955 -0.000709 -0.056362 4.44488 0.02201 12.22818 -0.013369 0.006686 0.036182 6.69413 3.71624 20.51930 0.059955 -0.000709 -0.056362 0.83964 4.97230 12.22818 -0.013369 0.006686 0.036182 3.19279 9.39765 18.21629 0.039882 0.062743 -0.002527 3.77925 0.99540 14.35233 0.006931 -0.013760 -0.025596 6.79803 4.44735 18.21629 0.039882 0.062743 -0.002527 0.17401 5.94570 14.35233 0.006931 -0.013760 -0.025596 1.98128 7.33601 18.76551 -0.027546 -0.045038 0.002333 5.36835 2.19110 12.91035 0.044598 -0.018010 0.038779 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0.004898 -0.012166 1.61584 3.00916 21.97336 0.017236 -0.012063 0.010133 5.14852 0.57139 20.55562 -0.002912 0.004898 -0.012166 5.22107 7.95945 21.97336 0.017236 -0.012063 0.010133 2.89335 5.33329 23.05765 -0.019897 -0.073092 0.034939 3.21240 3.43789 19.36859 -0.041767 -0.014740 -0.049236 6.49859 0.38300 23.05765 -0.019897 -0.073092 0.034939 6.81764 8.38818 19.36859 -0.041767 -0.014740 -0.049236 1.05854 1.45538 17.08102 0.017871 -0.002424 -0.045313 6.17771 7.96254 13.38033 0.004928 -0.019681 -0.005450 4.66378 6.40568 17.08102 0.017871 -0.002424 -0.045313 2.57248 3.01225 13.38033 0.004928 -0.019681 -0.005450 1.94070 0.15891 17.16200 0.007822 -0.019999 -0.012288 5.25164 9.18560 13.36587 -0.035280 -0.018077 -0.039341 5.54594 5.10920 17.16200 0.007822 -0.019999 -0.012288 1.64641 4.23531 13.36587 -0.035280 -0.018077 -0.039341 1.16784 4.82759 15.76113 0.020548 0.088001 -0.033409 5.94143 5.14267 14.02668 -0.039292 -0.056980 -0.018793 4.77308 9.77788 15.76113 0.020548 0.088001 -0.033409 2.33619 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0.014894 5.51745 4.97603 20.57903 0.003234 0.003966 -0.023580 5.43615 3.18191 21.50831 -0.001845 -0.010526 0.014894 0.73144 4.98542 20.36821 -0.000533 -0.008938 0.021056 0.77284 3.24656 21.48731 -0.000298 0.019623 0.051954 4.33668 0.03513 20.36821 -0.000533 -0.008938 0.021056 4.37807 8.19685 21.48731 -0.000298 0.019623 0.051954 1.71752 6.09410 19.73687 0.011763 0.014639 0.019359 1.66626 2.03569 21.80513 -0.014947 0.047052 -0.009836 5.32276 1.14381 19.73687 0.011763 0.014639 0.019359 5.27149 6.98599 21.80513 -0.014947 0.047052 -0.009836 2.45477 6.20419 22.98543 -0.004528 -0.032325 0.001512 2.39764 3.20155 18.86755 -0.007689 0.016446 0.023053 6.06001 1.25389 22.98543 -0.004528 -0.032325 0.001512 6.00287 8.15185 18.86755 -0.007689 0.016446 0.023053 5.93562 9.75407 23.65235 0.053629 0.016189 -0.001072 0.39501 8.08701 18.85438 0.031673 0.008661 -0.012318 2.33039 4.80377 23.65235 0.053629 0.016189 -0.001072 4.00025 3.13672 18.85438 0.031673 0.008661 -0.012318 ----------------------------------------------------------------------------------- total drift: 0.003833 -0.001352 -0.000675 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1213776334 eV energy without entropy= -505.1213776334 energy(sigma->0) = -505.12137763 d Force = 0.5710537E-03[-0.125E-03, 0.127E-02] d Energy = 0.5478600E-03 0.232E-04 d Force = 0.7672350E+01[ 0.768E+01, 0.767E+01] d Ewald = 0.7672350E+01-0.127E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5562108E-02 (-0.1175017E+00) number of electron 319.9999978 magnetization augmentation part 24.2946083 magnetization free energy = -0.499673213844E+03 energy without entropy= -0.499673213844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2104610E-02 (-0.2385852E-02) number of electron 319.9999978 magnetization augmentation part 24.2956965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0347 1.0347 free energy = -0.499675318454E+03 energy without entropy= -0.499675318454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1816401E-03 (-0.4429608E-04) number of electron 319.9999978 magnetization augmentation part 24.2949135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 1.0240 1.9896 free energy = -0.499675136814E+03 energy without entropy= -0.499675136814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2723066E-04 (-0.3757539E-04) number of electron 319.9999978 magnetization augmentation part 24.2947655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 2.2652 0.9889 0.9889 free energy = -0.499675109583E+03 energy without entropy= -0.499675109583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4929563E-05 (-0.7078204E-05) number of electron 319.9999978 magnetization augmentation part 24.2947655 magnetization free energy = -0.499675114513E+03 energy without entropy= -0.499675114513E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6132 2 -41.6132 3 -44.6400 4 -44.6400 5-100.0488 6 -96.5241 7-100.0488 8 -96.5241 9 -79.7977 10 -76.0251 11 -79.7977 12 -76.0251 13 -80.1586 14 -76.0352 15 -80.1586 16 -76.0352 17 -79.3936 18 -76.5169 19 -79.3936 20 -76.5169 21 -79.7464 22 -76.3449 23 -79.7464 24 -76.3449 25 -78.5529 26 -76.8419 27 -78.5529 28 -76.8419 29 -78.3772 30 -76.8567 31 -78.3772 32 -76.8567 33 -77.6562 34 -77.4215 35 -77.6562 36 -77.4215 37 -80.7301 38 -80.6585 39 -80.7301 40 -80.6585 41 -80.7139 42 -80.5790 43 -80.7139 44 -80.5790 45 -81.3304 46 -79.9047 47 -81.3304 48 -79.9047 49 -42.5555 50 -39.7611 51 -42.5555 52 -39.7611 53 -42.2562 54 -39.7699 55 -42.2562 56 -39.7699 57 -41.7639 58 -40.1914 59 -41.7639 60 -40.1914 61 -42.1995 62 -40.1795 63 -42.1995 64 -40.1795 65 -41.6074 66 -40.0104 67 -41.6074 68 -40.0104 69 -40.2766 70 -41.0833 71 -40.2766 72 -41.0833 73 -43.6706 74 -44.1508 75 -43.6706 76 -44.1508 77 -44.0890 78 -44.0179 79 -44.0890 80 -44.0179 81 -44.2093 82 -43.8974 83 -44.2093 84 -43.8974 85 -43.5305 86 -44.1286 87 -43.5305 88 -44.1286 89 -45.0640 90 -43.3203 91 -45.0640 92 -43.3203 93 -45.1537 94 -43.2208 95 -45.1537 96 -43.2208 E-fermi : -2.1502 XC(G=0): -4.2190 alpha+bet : -3.1374 Fermi energy: -2.1501840416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5119 2.00000 2 -28.4931 2.00000 3 -26.0594 2.00000 4 -26.0357 2.00000 5 -25.6665 2.00000 6 -25.5891 2.00000 7 -25.4929 2.00000 8 -25.4157 2.00000 9 -25.4106 2.00000 10 -25.1707 2.00000 11 -25.0634 2.00000 12 -25.0082 2.00000 13 -24.9901 2.00000 14 -24.9650 2.00000 15 -24.6145 2.00000 16 -24.6094 2.00000 17 -24.3756 2.00000 18 -24.3537 2.00000 19 -24.3353 2.00000 20 -24.3078 2.00000 21 -24.1020 2.00000 22 -24.0146 2.00000 23 -23.3147 2.00000 24 -23.2892 2.00000 25 -23.1128 2.00000 26 -23.1128 2.00000 27 -22.3466 2.00000 28 -22.3327 2.00000 29 -22.0000 2.00000 30 -21.9974 2.00000 31 -21.6631 2.00000 32 -21.5641 2.00000 33 -21.4619 2.00000 34 -21.4301 2.00000 35 -20.9360 2.00000 36 -20.7557 2.00000 37 -20.7244 2.00000 38 -20.6158 2.00000 39 -20.5580 2.00000 40 -20.5033 2.00000 41 -14.7866 2.00000 42 -14.4342 2.00000 43 -13.9071 2.00000 44 -13.8162 2.00000 45 -13.7592 2.00000 46 -13.7157 2.00000 47 -13.4807 2.00000 48 -13.1610 2.00000 49 -12.8898 2.00000 50 -12.8197 2.00000 51 -12.8086 2.00000 52 -12.7608 2.00000 53 -12.5875 2.00000 54 -12.5590 2.00000 55 -11.9362 2.00000 56 -11.8444 2.00000 57 -11.7317 2.00000 58 -11.6731 2.00000 59 -11.6596 2.00000 60 -11.2346 2.00000 61 -11.1688 2.00000 62 -11.0785 2.00000 63 -11.0672 2.00000 64 -11.0357 2.00000 65 -10.8563 2.00000 66 -10.7399 2.00000 67 -10.6897 2.00000 68 -10.6224 2.00000 69 -10.4987 2.00000 70 -10.4903 2.00000 71 -10.3350 2.00000 72 -10.2795 2.00000 73 -10.2644 2.00000 74 -10.1941 2.00000 75 -10.1733 2.00000 76 -9.9578 2.00000 77 -9.9313 2.00000 78 -9.8719 2.00000 79 -9.8056 2.00000 80 -9.7743 2.00000 81 -9.7485 2.00000 82 -9.6249 2.00000 83 -9.5476 2.00000 84 -9.4582 2.00000 85 -9.0679 2.00000 86 -9.0252 2.00000 87 -8.8165 2.00000 88 -8.6455 2.00000 89 -8.5515 2.00000 90 -8.5354 2.00000 91 -8.4883 2.00000 92 -8.4051 2.00000 93 -8.3992 2.00000 94 -8.3398 2.00000 95 -8.2859 2.00000 96 -8.2538 2.00000 97 -8.1822 2.00000 98 -8.1004 2.00000 99 -7.9849 2.00000 100 -7.9498 2.00000 101 -7.9498 2.00000 102 -7.9034 2.00000 103 -7.8871 2.00000 104 -7.8395 2.00000 105 -7.8071 2.00000 106 -7.7960 2.00000 107 -7.7298 2.00000 108 -7.7226 2.00000 109 -7.7079 2.00000 110 -7.6561 2.00000 111 -7.5301 2.00000 112 -7.4967 2.00000 113 -7.4795 2.00000 114 -7.4575 2.00000 115 -7.4419 2.00000 116 -7.2497 2.00000 117 -7.1076 2.00000 118 -6.9560 2.00000 119 -6.9539 2.00000 120 -6.7610 2.00000 121 -6.7450 2.00000 122 -6.7144 2.00000 123 -6.6878 2.00000 124 -6.6398 2.00000 125 -6.5076 2.00000 126 -6.3826 2.00000 127 -6.2510 2.00000 128 -6.2440 2.00000 129 -6.1907 2.00000 130 -6.1603 2.00000 131 -6.0291 2.00000 132 -5.9675 2.00000 133 -5.4334 2.00000 134 -5.4120 2.00000 135 -5.3381 2.00000 136 -5.2925 2.00000 137 -5.2136 2.00000 138 -5.1514 2.00000 139 -5.0537 2.00000 140 -4.8165 2.00000 141 -4.7441 2.00000 142 -4.7128 2.00000 143 -4.5770 2.00000 144 -4.5568 2.00000 145 -4.4033 2.00000 146 -4.3542 2.00000 147 -4.2700 2.00000 148 -4.2519 2.00000 149 -4.2263 2.00000 150 -4.1364 2.00000 151 -4.1017 2.00000 152 -4.0621 2.00000 153 -3.7390 2.00000 154 -3.6554 2.00000 155 -2.7890 2.00000 156 -2.7768 2.00000 157 -2.7238 2.00000 158 -2.6287 2.00000 159 -2.4349 2.00000 160 -2.4304 2.00000 161 -1.2461 0.00000 162 0.1084 0.00000 163 0.2428 0.00000 164 0.6858 0.00000 165 1.2235 0.00000 166 1.4661 0.00000 167 1.9270 0.00000 168 2.0017 0.00000 169 2.0553 0.00000 170 2.1537 0.00000 171 2.2269 0.00000 172 2.3866 0.00000 173 2.5359 0.00000 174 2.5679 0.00000 175 2.7091 0.00000 176 2.8559 0.00000 177 2.9187 0.00000 178 2.9601 0.00000 179 3.0466 0.00000 180 3.1469 0.00000 181 3.1479 0.00000 182 3.2391 0.00000 183 3.3520 0.00000 184 3.4295 0.00000 185 3.4906 0.00000 186 3.6586 0.00000 187 3.6819 0.00000 188 3.7793 0.00000 189 3.8693 0.00000 190 3.9312 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0.001 -0.002 0.001 0.012 0.006 -0.001 0.044 -0.014 0.016 -0.001 -0.008 -0.005 0.004 0.001 0.001 -0.001 0.004 0.011 0.008 -0.014 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288152 Edisp (eV): -5.45254 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 81818.65567 82308.60145-88922.99231 -417.22679 239.72496 568.12245 Hartree 86561.57456 86932.84519-81059.73180 -278.87757 99.09671 328.26689 E(xc) -1471.43133 -1470.76564 -1474.12593 -0.68119 0.58771 1.67262 Local ************************165620.03565 684.66991 -297.92341 -852.93494 n-local -841.76077 -835.83446 -859.47081 -1.76862 -2.13563 1.85321 augment 207.86363 208.13228 219.79479 0.62192 -2.76760 -2.55533 Kinetic 6082.06085 6075.24790 6268.00819 11.78239 -36.17570 -43.41733 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80935 -6.88483 -5.89858 0.13822 -0.09758 0.07618 ------------------------------------------------------------------------------------- Total 6.58744 2.93987 -1.64215 -1.34173 0.30946 1.08374 in kB 5.68629 2.53770 -1.41751 -1.15818 0.26713 0.93549 external pressure = 2.27 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 convergence-correction 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0.701E-04 -.172E-03 0.398E+02 0.139E+02 -.343E+01 -.465E+02 -.158E+02 -.643E+00 0.668E+01 0.186E+01 0.404E+01 0.192E-03 0.953E-04 0.440E-03 0.464E+02 0.425E+02 -.242E+03 -.511E+02 -.473E+02 0.247E+03 0.467E+01 0.474E+01 -.516E+01 0.370E-03 -.625E-04 -.586E-03 -.332E+02 0.177E+02 -.579E+01 0.395E+02 -.200E+02 0.166E+01 -.630E+01 0.235E+01 0.410E+01 -.161E-03 -.123E-03 0.221E-03 0.464E+02 0.425E+02 -.242E+03 -.511E+02 -.473E+02 0.247E+03 0.467E+01 0.474E+01 -.516E+01 0.370E-03 -.625E-04 -.586E-03 -.332E+02 0.177E+02 -.579E+01 0.395E+02 -.200E+02 0.166E+01 -.630E+01 0.235E+01 0.410E+01 -.161E-03 -.123E-03 0.221E-03 ----------------------------------------------------------------------------------------------- -.256E+02 0.118E+02 0.188E+03 -.156E-12 0.210E-12 -.707E-12 0.256E+02 -.118E+02 -.188E+03 -.186E-01 -.224E-01 0.898E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17554 9.72163 15.16390 0.043711 -0.048596 -0.081246 3.57030 4.77134 15.16390 0.043711 -0.048596 -0.081246 6.72717 9.19294 21.20449 -0.007122 -0.001199 0.061842 3.12193 4.24264 21.20449 -0.007122 -0.001199 0.061842 3.16030 8.19243 19.01672 -0.012493 0.018929 -0.008967 4.15513 1.30754 12.86826 0.058781 0.020621 -0.069709 6.76553 3.24214 19.01672 -0.012493 0.018929 -0.008967 0.54989 6.25783 12.86826 0.058781 0.020621 -0.069709 0.79215 2.42275 18.90785 -0.004474 0.052978 -0.004644 6.63997 6.97970 12.26106 -0.031858 -0.029934 -0.009099 4.39738 7.37304 18.90785 -0.004474 0.052978 -0.004644 3.03474 2.02941 12.26106 -0.031858 -0.029934 -0.009099 3.08974 8.66555 20.51882 0.051149 0.000606 -0.034169 4.44601 0.02143 12.22790 -0.021790 0.052365 0.058223 6.69497 3.71525 20.51882 0.051149 0.000606 -0.034169 0.84077 4.97173 12.22790 -0.021790 0.052365 0.058223 3.19178 9.39821 18.21656 0.032622 0.004967 0.035244 3.77892 0.99551 14.35196 0.017077 -0.003767 -0.053257 6.79702 4.44792 18.21656 0.032622 0.004967 0.035244 0.17368 5.94581 14.35196 0.017077 -0.003767 -0.053257 1.98157 7.33564 18.76594 -0.066809 -0.076042 -0.004160 5.36950 2.19186 12.90936 0.039010 -0.019958 0.044299 5.58680 2.38534 18.76594 -0.066809 -0.076042 -0.004160 1.76427 7.14215 12.90936 0.039010 -0.019958 0.044299 1.19634 0.58101 16.68548 0.018500 -0.040907 0.068146 5.79742 8.64646 14.03535 -0.059975 0.026406 -0.004568 4.80157 5.53131 16.68548 0.018500 -0.040907 0.068146 2.19218 3.69616 14.03535 -0.059975 0.026406 -0.004568 1.87286 4.96663 16.43592 -0.052880 0.049011 0.001807 5.08035 4.66420 13.87160 -0.155618 -0.031580 0.065938 5.47809 0.01633 16.43592 -0.052880 0.049011 0.001807 1.47512 9.61449 13.87160 -0.155618 -0.031580 0.065938 0.68150 7.83856 15.99538 0.016040 -0.010693 0.012825 6.97320 1.93682 14.84993 0.002633 -0.008791 0.003238 4.28673 2.88827 15.99538 0.016040 -0.010693 0.012825 3.36796 6.88712 14.84993 0.002633 -0.008791 0.003238 1.11305 0.58864 20.77992 0.008449 -0.002658 -0.030845 0.98620 7.81243 21.94029 0.013316 0.014372 -0.007136 4.71829 5.53894 20.77992 0.008449 -0.002658 -0.030845 4.59143 2.86213 21.94029 0.013316 0.014372 -0.007136 1.54300 5.52265 20.55697 -0.001620 -0.010067 0.000771 1.61621 3.00960 21.97575 -0.004753 0.009309 -0.006754 5.14824 0.57235 20.55697 -0.001620 -0.010067 0.000771 5.22144 7.95990 21.97575 -0.004753 0.009309 -0.006754 2.89289 5.32967 23.05858 0.011336 0.011273 -0.016687 3.21152 3.43805 19.36850 0.017715 -0.011738 -0.043210 6.49812 0.37937 23.05858 0.011336 0.011273 -0.016687 6.81675 8.38835 19.36850 0.017715 -0.011738 -0.043210 1.06123 1.45647 17.07957 -0.000051 0.084028 -0.011918 6.17702 7.96174 13.38134 0.005662 -0.016433 0.001542 4.66646 6.40677 17.07957 -0.000051 0.084028 -0.011918 2.57178 3.01145 13.38134 0.005662 -0.016433 0.001542 1.94099 0.15996 17.16199 -0.013615 -0.012928 -0.025496 5.24862 9.18365 13.36305 0.008811 -0.050099 0.018439 5.54623 5.11025 17.16199 -0.013615 -0.012928 -0.025496 1.64339 4.23336 13.36305 0.008811 -0.050099 0.018439 1.16732 4.83520 15.75738 -0.026535 0.073657 -0.079878 5.93947 5.14221 14.02781 0.027548 -0.033267 -0.019892 4.77256 9.78549 15.75738 -0.026535 0.073657 -0.079878 2.33423 0.19192 14.02781 0.027548 -0.033267 -0.019892 1.71064 5.88950 16.71760 0.037393 -0.018322 0.047468 5.22629 3.87083 13.29139 0.013803 0.030710 0.044264 5.31587 0.93921 16.71760 0.037393 -0.018322 0.047468 1.62106 8.82112 13.29139 0.013803 0.030710 0.044264 1.62943 7.91267 15.74588 -0.011601 -0.027523 -0.015091 6.35339 2.03721 14.02963 -0.014338 -0.010176 -0.040992 5.23466 2.96238 15.74588 -0.011601 -0.027523 -0.015091 2.74816 6.98750 14.02963 -0.014338 -0.010176 -0.040992 0.36779 7.10694 15.33457 0.007920 0.008222 -0.005797 0.59147 2.40068 14.58682 0.044755 -0.006982 -0.003071 3.97303 2.15664 15.33457 0.007920 0.008222 -0.005797 4.19670 7.35098 14.58682 0.044755 -0.006982 -0.003071 0.98130 1.19301 19.98099 0.004147 0.011354 -0.020128 0.90307 6.92626 21.49693 0.011274 0.012288 0.007516 4.58653 6.14330 19.98099 0.004147 0.011354 -0.020128 4.50831 1.97596 21.49693 0.011274 0.012288 0.007516 1.91197 0.02608 20.57684 -0.007883 0.015609 -0.018143 1.83195 8.13226 21.50928 -0.006561 -0.010482 0.015562 5.51721 4.97638 20.57684 -0.007883 0.015609 -0.018143 5.43718 3.18196 21.50928 -0.006561 -0.010482 0.015562 0.73216 4.98527 20.36858 -0.004211 -0.010778 0.020850 0.77231 3.24909 21.49096 0.024087 0.007804 0.060351 4.33740 0.03497 20.36858 -0.004211 -0.010778 0.020850 4.37755 8.19939 21.49096 0.024087 0.007804 0.060351 1.71751 6.09380 19.73827 0.013255 0.025053 0.004829 1.66585 2.03699 21.80400 -0.014533 0.033066 -0.010942 5.32275 1.14350 19.73827 0.013255 0.025053 0.004829 5.27109 6.98729 21.80400 -0.014533 0.033066 -0.010942 2.45495 6.20164 22.98488 0.011541 -0.068647 0.010135 2.39765 3.20232 18.86773 -0.047695 0.006075 0.001698 6.06018 1.25135 22.98488 0.011541 -0.068647 0.010135 6.00288 8.15261 18.86773 -0.047695 0.006075 0.001698 5.93760 9.75293 23.65529 0.011222 -0.023290 0.038523 0.39421 8.08760 18.85323 0.014658 0.016153 0.002288 2.33236 4.80263 23.65529 0.011222 -0.023290 0.038523 3.99944 3.13731 18.85323 0.014658 0.016153 0.002288 ----------------------------------------------------------------------------------- total drift: 0.006883 0.001314 -0.004966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1276584315 eV energy without entropy= -505.1276584315 energy(sigma->0) = -505.12765843 d Force = 0.6260106E-02[ 0.425E-02, 0.827E-02] d Energy = 0.6280798E-02-0.207E-04 d Force = 0.1147171E+02[ 0.115E+02, 0.115E+02] d Ewald = 0.1147170E+02 0.130E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006281 1 .order -0.006260 -0.008266 -0.004254 (g-gl).g = 0.182E-01 g.g = 0.176E-01 gl.gl = 0.207E-01 g(Force) = 0.176E-01 g(Stress)= 0.000E+00 ortho =-0.593E-03 gamma = 0.87664 trial = 0.48463 opt step = 0.99860 (harmonic = 0.99860) maximal distance =0.01567602 next E = -505.129894 (d E = -0.00852) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1351151E-02 (-0.1320571E+00) number of electron 319.9999978 magnetization augmentation part 24.2950713 magnetization free energy = -0.499676460735E+03 energy without entropy= -0.499676460735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2385668E-02 (-0.2688477E-02) number of electron 319.9999978 magnetization augmentation part 24.2962630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 1.0350 free energy = -0.499678846403E+03 energy without entropy= -0.499678846403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1986771E-03 (-0.4921038E-04) number of electron 319.9999978 magnetization augmentation part 24.2954305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 1.0210 2.0008 free energy = -0.499678647726E+03 energy without entropy= -0.499678647726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3138828E-04 (-0.4172636E-04) number of electron 319.9999978 magnetization augmentation part 24.2952635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 2.2755 0.9877 0.9877 free energy = -0.499678616338E+03 energy without entropy= -0.499678616338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3542278E-05 (-0.7984151E-05) number of electron 319.9999978 magnetization augmentation part 24.2952635 magnetization free energy = -0.499678619880E+03 energy without entropy= -0.499678619880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6461 4 -44.6461 5-100.0480 6 -96.5252 7-100.0480 8 -96.5252 9 -79.7969 10 -76.0287 11 -79.7969 12 -76.0287 13 -80.1617 14 -76.0326 15 -80.1617 16 -76.0326 17 -79.3773 18 -76.5107 19 -79.3773 20 -76.5107 21 -79.7573 22 -76.3485 23 -79.7573 24 -76.3485 25 -78.5539 26 -76.8240 27 -78.5539 28 -76.8240 29 -78.3745 30 -76.8539 31 -78.3745 32 -76.8539 33 -77.6592 34 -77.4140 35 -77.6592 36 -77.4140 37 -80.7350 38 -80.6614 39 -80.7350 40 -80.6614 41 -80.7235 42 -80.5773 43 -80.7235 44 -80.5773 45 -81.3334 46 -79.9145 47 -81.3334 48 -79.9145 49 -42.5802 50 -39.7568 51 -42.5802 52 -39.7568 53 -42.2449 54 -39.7210 55 -42.2449 56 -39.7210 57 -41.7687 58 -40.2118 59 -41.7687 60 -40.2118 61 -42.1833 62 -40.1694 63 -42.1833 64 -40.1694 65 -41.6044 66 -39.9973 67 -41.6044 68 -39.9973 69 -40.2945 70 -41.0890 71 -40.2945 72 -41.0890 73 -43.6736 74 -44.1504 75 -43.6736 76 -44.1504 77 -44.0896 78 -44.0206 79 -44.0896 80 -44.0206 81 -44.2159 82 -43.8917 83 -44.2159 84 -43.8917 85 -43.5479 86 -44.1300 87 -43.5479 88 -44.1300 89 -45.0581 90 -43.3398 91 -45.0581 92 -43.3398 93 -45.1749 94 -43.2249 95 -45.1749 96 -43.2249 E-fermi : -2.1466 XC(G=0): -4.2140 alpha+bet : -3.1374 Fermi energy: -2.1466254476 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5136 2.00000 2 -28.4948 2.00000 3 -26.0648 2.00000 4 -26.0415 2.00000 5 -25.6692 2.00000 6 -25.5943 2.00000 7 -25.4967 2.00000 8 -25.4200 2.00000 9 -25.4119 2.00000 10 -25.1742 2.00000 11 -25.0660 2.00000 12 -25.0110 2.00000 13 -24.9815 2.00000 14 -24.9565 2.00000 15 -24.6199 2.00000 16 -24.6147 2.00000 17 -24.3891 2.00000 18 -24.3587 2.00000 19 -24.3297 2.00000 20 -24.3055 2.00000 21 -24.1024 2.00000 22 -24.0203 2.00000 23 -23.3205 2.00000 24 -23.2951 2.00000 25 -23.1115 2.00000 26 -23.1110 2.00000 27 -22.3524 2.00000 28 -22.3388 2.00000 29 -21.9969 2.00000 30 -21.9946 2.00000 31 -21.6458 2.00000 32 -21.5619 2.00000 33 -21.4600 2.00000 34 -21.4080 2.00000 35 -20.9319 2.00000 36 -20.7502 2.00000 37 -20.7212 2.00000 38 -20.6077 2.00000 39 -20.5476 2.00000 40 -20.4951 2.00000 41 -14.7873 2.00000 42 -14.4346 2.00000 43 -13.9131 2.00000 44 -13.8249 2.00000 45 -13.7671 2.00000 46 -13.7189 2.00000 47 -13.4835 2.00000 48 -13.1628 2.00000 49 -12.8898 2.00000 50 -12.8237 2.00000 51 -12.8135 2.00000 52 -12.7659 2.00000 53 -12.5918 2.00000 54 -12.5614 2.00000 55 -11.9383 2.00000 56 -11.8451 2.00000 57 -11.7339 2.00000 58 -11.6743 2.00000 59 -11.6616 2.00000 60 -11.2367 2.00000 61 -11.1723 2.00000 62 -11.0803 2.00000 63 -11.0710 2.00000 64 -11.0387 2.00000 65 -10.8587 2.00000 66 -10.7349 2.00000 67 -10.6923 2.00000 68 -10.6186 2.00000 69 -10.4997 2.00000 70 -10.4892 2.00000 71 -10.3363 2.00000 72 -10.2817 2.00000 73 -10.2665 2.00000 74 -10.1955 2.00000 75 -10.1767 2.00000 76 -9.9624 2.00000 77 -9.9357 2.00000 78 -9.8764 2.00000 79 -9.8151 2.00000 80 -9.7828 2.00000 81 -9.7562 2.00000 82 -9.6281 2.00000 83 -9.5332 2.00000 84 -9.4589 2.00000 85 -9.0682 2.00000 86 -8.9990 2.00000 87 -8.8198 2.00000 88 -8.6487 2.00000 89 -8.5510 2.00000 90 -8.5383 2.00000 91 -8.4891 2.00000 92 -8.4090 2.00000 93 -8.3968 2.00000 94 -8.3386 2.00000 95 -8.2889 2.00000 96 -8.2554 2.00000 97 -8.1866 2.00000 98 -8.1027 2.00000 99 -7.9882 2.00000 100 -7.9506 2.00000 101 -7.9497 2.00000 102 -7.9063 2.00000 103 -7.8879 2.00000 104 -7.8450 2.00000 105 -7.8114 2.00000 106 -7.7980 2.00000 107 -7.7289 2.00000 108 -7.7246 2.00000 109 -7.7088 2.00000 110 -7.6591 2.00000 111 -7.5322 2.00000 112 -7.4983 2.00000 113 -7.4812 2.00000 114 -7.4595 2.00000 115 -7.4425 2.00000 116 -7.2439 2.00000 117 -7.1007 2.00000 118 -6.9533 2.00000 119 -6.9485 2.00000 120 -6.7566 2.00000 121 -6.7451 2.00000 122 -6.7225 2.00000 123 -6.6753 2.00000 124 -6.6454 2.00000 125 -6.5051 2.00000 126 -6.3831 2.00000 127 -6.2524 2.00000 128 -6.2366 2.00000 129 -6.1816 2.00000 130 -6.1543 2.00000 131 -6.0280 2.00000 132 -5.9660 2.00000 133 -5.4311 2.00000 134 -5.4119 2.00000 135 -5.3404 2.00000 136 -5.2918 2.00000 137 -5.2132 2.00000 138 -5.1508 2.00000 139 -5.0484 2.00000 140 -4.8092 2.00000 141 -4.7379 2.00000 142 -4.7081 2.00000 143 -4.5729 2.00000 144 -4.5514 2.00000 145 -4.3970 2.00000 146 -4.3456 2.00000 147 -4.2664 2.00000 148 -4.2487 2.00000 149 -4.2212 2.00000 150 -4.1310 2.00000 151 -4.0942 2.00000 152 -4.0514 2.00000 153 -3.7348 2.00000 154 -3.6520 2.00000 155 -2.7875 2.00000 156 -2.7752 2.00000 157 -2.7236 2.00000 158 -2.6274 2.00000 159 -2.4352 2.00000 160 -2.4305 2.00000 161 -1.2481 0.00000 162 0.1082 0.00000 163 0.2410 0.00000 164 0.6822 0.00000 165 1.2232 0.00000 166 1.4645 0.00000 167 1.9261 0.00000 168 1.9962 0.00000 169 2.0500 0.00000 170 2.1545 0.00000 171 2.2235 0.00000 172 2.3939 0.00000 173 2.5364 0.00000 174 2.5680 0.00000 175 2.7090 0.00000 176 2.8608 0.00000 177 2.9254 0.00000 178 2.9628 0.00000 179 3.0437 0.00000 180 3.1427 0.00000 181 3.1445 0.00000 182 3.2485 0.00000 183 3.3527 0.00000 184 3.4319 0.00000 185 3.4917 0.00000 186 3.6611 0.00000 187 3.6866 0.00000 188 3.7832 0.00000 189 3.8716 0.00000 190 3.9369 0.00000 191 3.9608 0.00000 192 4.0580 0.00000 193 4.1192 0.00000 194 4.1750 0.00000 195 4.2353 0.00000 196 4.3140 0.00000 197 4.3392 0.00000 198 4.4940 0.00000 199 4.4991 0.00000 200 4.6421 0.00000 201 4.8783 0.00000 202 4.9737 0.00000 203 5.1071 0.00000 204 5.1135 0.00000 205 5.1513 0.00000 206 5.2505 0.00000 207 5.2631 0.00000 208 5.3070 0.00000 209 5.3839 0.00000 210 5.4228 0.00000 211 5.4591 0.00000 212 5.5115 0.00000 213 5.5502 0.00000 214 5.5825 0.00000 215 5.6319 0.00000 216 5.6363 0.00000 217 5.7175 0.00000 218 5.7526 0.00000 219 5.7600 0.00000 220 5.8219 0.00000 221 5.8545 0.00000 222 5.9493 0.00000 223 6.0155 0.00000 224 6.1437 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.5069 2.00000 2 -28.4974 2.00000 3 -26.0575 2.00000 4 -26.0457 2.00000 5 -25.6585 2.00000 6 -25.6242 2.00000 7 -25.4722 2.00000 8 -25.4361 2.00000 9 -25.3632 2.00000 10 -25.2455 2.00000 11 -25.0582 2.00000 12 -25.0309 2.00000 13 -24.9747 2.00000 14 -24.9622 2.00000 15 -24.6785 2.00000 16 -24.6674 2.00000 17 -24.4103 2.00000 18 -24.3942 2.00000 19 -24.2162 2.00000 20 -24.2044 2.00000 21 -24.0828 2.00000 22 -24.0276 2.00000 23 -23.3149 2.00000 24 -23.3021 2.00000 25 -23.1117 2.00000 26 -23.1115 2.00000 27 -22.3466 2.00000 28 -22.3400 2.00000 29 -22.0186 2.00000 30 -22.0159 2.00000 31 -21.6123 2.00000 32 -21.5192 2.00000 33 -21.4977 2.00000 34 -21.4243 2.00000 35 -20.8633 2.00000 36 -20.7746 2.00000 37 -20.7015 2.00000 38 -20.6417 2.00000 39 -20.5404 2.00000 40 -20.5170 2.00000 41 -14.7614 2.00000 42 -14.6007 2.00000 43 -13.9034 2.00000 44 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0.234E+01 0.410E+01 -.176E-03 -.132E-03 0.506E-03 ----------------------------------------------------------------------------------------------- -.268E+02 0.116E+02 0.189E+03 -.171E-12 0.604E-12 -.136E-11 0.268E+02 -.116E+02 -.189E+03 -.197E-01 -.244E-01 0.104E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17460 9.72151 15.16634 0.046373 -0.055517 -0.102742 3.56936 4.77121 15.16634 0.046373 -0.055517 -0.102742 6.72852 9.19320 21.20415 -0.016214 -0.004712 0.071950 3.12329 4.24290 21.20415 -0.016214 -0.004712 0.071950 3.15972 8.19108 19.01699 0.037610 0.142595 -0.068835 4.15578 1.30863 12.86754 0.072190 -0.043087 -0.061359 6.76495 3.24079 19.01699 0.037610 0.142595 -0.068835 0.55054 6.25893 12.86754 0.072190 -0.043087 -0.061359 0.79231 2.42363 18.90578 0.000553 0.035064 0.004302 6.64157 6.98107 12.25960 -0.033282 -0.037465 -0.013479 4.39754 7.37393 18.90578 0.000553 0.035064 0.004302 3.03634 2.03078 12.25960 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1.14318 19.73976 0.015031 0.036416 -0.011171 5.27066 6.98867 21.80281 -0.014195 0.019102 -0.012319 2.45513 6.19895 22.98430 0.028364 -0.106827 0.019260 2.39766 3.20313 18.86793 -0.090478 -0.004958 -0.021405 6.06036 1.24865 22.98430 0.028364 -0.106827 0.019260 6.00289 8.15343 18.86793 -0.090478 -0.004958 -0.021405 5.93969 9.75172 23.65841 -0.033418 -0.064773 0.080897 0.39336 8.08823 18.85200 -0.003092 0.024070 0.017363 2.33446 4.80143 23.65841 -0.033418 -0.064773 0.080897 3.99859 3.13793 18.85200 -0.003092 0.024070 0.017363 ----------------------------------------------------------------------------------- total drift: 0.007638 0.001393 -0.005685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1299262638 eV energy without entropy= -505.1299262638 energy(sigma->0) = -505.12992626 d Force = 0.2264823E-02[ 0.177E-04, 0.451E-02] d Energy = 0.2267832E-02-0.301E-05 d Force = 0.1220648E+02[ 0.122E+02, 0.122E+02] d Ewald = 0.1220646E+02 0.145E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3638801E-02 (-0.2132385E-01) number of electron 319.9999978 magnetization augmentation part 24.2955142 magnetization free energy = -0.499682255139E+03 energy without entropy= -0.499682255139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3769392E-03 (-0.4131119E-03) number of electron 319.9999978 magnetization augmentation part 24.2956867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 1.0106 free energy = -0.499682632078E+03 energy without entropy= -0.499682632078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2034093E-04 (-0.7099816E-05) number of electron 319.9999978 magnetization augmentation part 24.2956067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 1.0204 1.8646 free energy = -0.499682611737E+03 energy without entropy= -0.499682611737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1446533E-06 (-0.5734154E-05) number of electron 319.9999978 magnetization augmentation part 24.2956067 magnetization free energy = -0.499682611882E+03 energy without entropy= -0.499682611882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6474 4 -44.6474 5-100.0465 6 -96.5250 7-100.0465 8 -96.5250 9 -79.7951 10 -76.0278 11 -79.7951 12 -76.0278 13 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4.80069 23.65997 -0.025707 -0.058166 0.070838 3.99824 3.13828 18.85158 0.003550 0.020824 0.013323 ----------------------------------------------------------------------------------- total drift: 0.007056 0.004106 0.000008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1334944048 eV energy without entropy= -505.1334944048 energy(sigma->0) = -505.13349440 d Force = 0.3528887E-02[ 0.335E-02, 0.371E-02] d Energy = 0.3568141E-02-0.393E-04 d Force = 0.3515008E+01[ 0.352E+01, 0.351E+01] d Ewald = 0.3515008E+01-0.486E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003568 1 .order -0.003529 -0.003707 -0.003351 (g-gl).g = 0.448E-01 g.g = 0.460E-01 gl.gl = 0.176E-01 g(Force) = 0.460E-01 g(Stress)= 0.000E+00 ortho = 0.344E-04 gamma = 2.55026 trial = 0.08040 opt step = 0.32162 (harmonic = 0.83671) maximal distance =0.01380390 next E = -505.149214 (d E = -0.01929) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7203793E-02 (-0.1920467E+00) number of electron 319.9999976 magnetization augmentation part 24.2959569 magnetization free energy = -0.499689815530E+03 energy without entropy= -0.499689815530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3320755E-02 (-0.3685752E-02) number of electron 319.9999976 magnetization augmentation part 24.2966017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.499693136285E+03 energy without entropy= -0.499693136285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2126604E-03 (-0.6588729E-04) number of electron 319.9999976 magnetization augmentation part 24.2961730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 1.0191 1.8549 free energy = -0.499692923624E+03 energy without entropy= -0.499692923624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2614357E-04 (-0.5283496E-04) number of electron 319.9999976 magnetization augmentation part 24.2962389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 2.1790 1.0168 1.0168 free energy = -0.499692897481E+03 energy without entropy= -0.499692897481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1300905E-05 (-0.1051793E-04) number of electron 319.9999976 magnetization augmentation part 24.2962080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.4185 1.1002 1.1002 0.8084 free energy = -0.499692898781E+03 energy without entropy= -0.499692898781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2428977E-05 (-0.1529645E-05) number of electron 319.9999976 magnetization augmentation part 24.2962080 magnetization free energy = -0.499692901210E+03 energy without entropy= -0.499692901210E+03 -------------------------------------------------------------------------------------------------------- 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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----------------------------------------------------------------------------------- 7.17382 9.72044 15.16864 0.023155 -0.057703 -0.098301 3.56858 4.77015 15.16864 0.023155 -0.057703 -0.098301 6.73043 9.19354 21.20470 -0.025634 -0.009613 0.064708 3.12519 4.24324 21.20470 -0.025634 -0.009613 0.064708 3.15937 8.19114 19.01635 -0.004875 0.065163 -0.044047 4.15793 1.30971 12.86545 0.024324 -0.013619 -0.014163 6.76460 3.24084 19.01635 -0.004875 0.065163 -0.044047 0.55270 6.26000 12.86545 0.024324 -0.013619 -0.014163 0.79257 2.42559 18.90253 0.011733 0.014516 0.003862 6.64361 6.98268 12.25707 -0.002857 -0.053401 -0.003015 4.39781 7.37588 18.90253 0.011733 0.014516 0.003862 3.03838 2.03238 12.25707 -0.002857 -0.053401 -0.003015 3.09272 8.66285 20.51736 0.020619 0.011804 0.015052 4.44864 0.02139 12.22837 -0.018394 0.066931 0.034598 6.69796 3.71256 20.51736 0.020619 0.011804 0.015052 0.84341 4.97169 12.22837 -0.018394 0.066931 0.034598 3.18940 9.39891 18.21846 0.013060 -0.007195 0.030573 3.77845 0.99591 14.34965 0.024601 0.010734 -0.090421 6.79464 4.44862 18.21846 0.013060 -0.007195 0.030573 0.17321 5.94620 14.34965 0.024601 0.010734 -0.090421 1.98068 7.33292 18.76695 -0.042013 -0.056089 -0.004504 5.37316 2.19358 12.90745 0.013661 -0.029624 0.044113 5.58591 2.38263 18.76695 -0.042013 -0.056089 -0.004504 1.76792 7.14387 12.90745 0.013661 -0.029624 0.044113 1.18936 0.57974 16.69419 -0.002624 -0.055413 0.044104 5.79122 8.64251 14.03707 -0.095658 0.058222 -0.106382 4.79460 5.53004 16.69419 -0.002624 -0.055413 0.044104 2.18599 3.69221 14.03707 -0.095658 0.058222 -0.106382 1.86823 4.96839 16.42890 -0.032825 0.075725 0.048740 5.07664 4.66261 13.87700 -0.168765 -0.044365 0.046735 5.47346 0.01809 16.42890 -0.032825 0.075725 0.048740 1.47141 9.61291 13.87700 -0.168765 -0.044365 0.046735 0.68421 7.83490 15.99322 0.022976 0.060492 0.085955 6.97583 1.93378 14.84869 -0.069677 -0.012302 -0.044034 4.28944 2.88460 15.99322 0.022976 0.060492 0.085955 3.37060 6.88407 14.84869 -0.069677 -0.012302 -0.044034 1.11454 0.59301 20.77537 0.006706 -0.030651 -0.027568 0.98733 7.81397 21.94034 0.007083 0.003257 -0.004607 4.71978 5.54331 20.77537 0.006706 -0.030651 -0.027568 4.59256 2.86367 21.94034 0.007083 0.003257 -0.004607 1.54221 5.52490 20.56092 0.006522 -0.042057 0.024383 1.61679 3.01129 21.98196 -0.008228 0.035016 -0.019189 5.14745 0.57460 20.56092 0.006522 -0.042057 0.024383 5.22202 7.96159 21.98196 -0.008228 0.035016 -0.019189 2.89231 5.32124 23.06003 0.052317 0.025544 -0.030359 3.21033 3.43837 19.36769 0.041156 0.006748 -0.014342 6.49754 0.37095 23.06003 0.052317 0.025544 -0.030359 6.81557 8.38867 19.36769 0.041156 0.006748 -0.014342 1.06834 1.46220 17.07592 -0.009866 0.105350 -0.011076 6.17520 7.95934 13.38427 0.000111 -0.000428 0.022177 4.67358 6.41250 17.07592 -0.009866 0.105350 -0.011076 2.56997 3.00904 13.38427 0.000111 -0.000428 0.022177 1.94122 0.16277 17.16133 0.012749 -0.035496 -0.006758 5.24116 9.17700 13.35651 0.073434 -0.080885 0.113109 5.54646 5.11307 17.16133 0.012749 -0.035496 -0.006758 1.63593 4.22670 13.35651 0.073434 -0.080885 0.113109 1.16472 4.85707 15.74507 -0.060110 0.065759 -0.113762 5.93561 5.14085 14.03060 0.049637 -0.035421 -0.034720 4.76996 9.80736 15.74507 -0.060110 0.065759 -0.113762 2.33038 0.19055 14.03060 0.049637 -0.035421 -0.034720 1.71520 5.88816 16.72642 0.041027 -0.039050 0.041243 5.21772 3.86761 13.29683 0.042109 0.050574 0.050258 5.32044 0.93786 16.72642 0.041027 -0.039050 0.041243 1.61249 8.81791 13.29683 0.042109 0.050574 0.050258 1.63233 7.90499 15.74359 -0.009782 -0.022008 -0.020428 6.35780 2.03680 14.02500 0.005426 -0.029854 0.013746 5.23757 2.95470 15.74359 -0.009782 -0.022008 -0.020428 2.75256 6.98709 14.02500 0.005426 -0.029854 0.013746 0.36679 7.10681 15.33530 -0.005709 -0.042386 -0.056685 0.59435 2.39498 14.58508 0.090758 0.024955 -0.001019 3.97203 2.15652 15.33530 -0.005709 -0.042386 -0.056685 4.19959 7.34527 14.58508 0.090758 0.024955 -0.001019 0.98117 1.19484 19.97465 0.007604 0.018702 -0.021364 0.90498 6.92696 21.49759 0.009551 0.020598 0.010581 4.58640 6.14513 19.97465 0.007604 0.018702 -0.021364 4.51021 1.97667 21.49759 0.009551 0.020598 0.010581 1.91100 0.02747 20.57064 -0.007915 0.025140 -0.010895 1.83461 8.13223 21.51220 0.001297 -0.001132 0.004166 5.51624 4.97777 20.57064 -0.007915 0.025140 -0.010895 5.43984 3.18194 21.51220 0.001297 -0.001132 0.004166 0.73401 4.98463 20.36992 -0.013957 -0.016371 0.022334 0.77165 3.25600 21.50208 0.036558 -0.007257 0.049238 4.33924 0.03433 20.36992 -0.013957 -0.016371 0.022334 4.37688 8.20629 21.50208 0.036558 -0.007257 0.049238 1.71773 6.09353 19.74195 0.017951 0.051092 -0.023898 1.66453 2.04087 21.80071 -0.013565 0.003215 -0.013749 5.32296 1.14324 19.74195 0.017951 0.051092 -0.023898 5.26976 6.99116 21.80071 -0.013565 0.003215 -0.013749 2.45586 6.19299 22.98366 -0.002635 -0.045308 0.019034 2.39627 3.20435 18.86790 -0.081409 -0.004599 -0.015839 6.06109 1.24270 22.98366 -0.002635 -0.045308 0.019034 6.00150 8.15465 18.86790 -0.081409 -0.004599 -0.015839 5.94252 9.74879 23.66464 -0.002508 -0.038705 0.040365 0.39195 8.08960 18.85031 0.022883 0.011395 0.002051 2.33728 4.79850 23.66464 -0.002508 -0.038705 0.040365 3.99718 3.13931 18.85031 0.022883 0.011395 0.002051 ----------------------------------------------------------------------------------- total drift: 0.005040 0.000335 0.000498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1425317930 eV energy without entropy= -505.1425317930 energy(sigma->0) = -505.14253179 d Force = 0.8915539E-02[ 0.778E-02, 0.101E-01] d Energy = 0.9037388E-02-0.122E-03 d Force = 0.1060173E+02[ 0.106E+02, 0.106E+02] d Ewald = 0.1060174E+02-0.127E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6653963E-03 (-0.7667860E+00) number of electron 319.9999974 magnetization augmentation part 24.2962322 magnetization free energy = -0.499693564178E+03 energy without entropy= -0.499693564178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1326262E-01 (-0.1467692E-01) number of electron 319.9999974 magnetization augmentation part 24.2982129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 1.0075 free energy = -0.499706826797E+03 energy without entropy= -0.499706826797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8520173E-03 (-0.2574193E-03) number of electron 319.9999974 magnetization augmentation part 24.2968527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 1.0223 1.8583 free energy = -0.499705974779E+03 energy without entropy= -0.499705974779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1301294E-03 (-0.2087741E-03) number of electron 319.9999974 magnetization augmentation part 24.2968083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 2.1753 1.0084 1.0084 free energy = -0.499705844650E+03 energy without entropy= -0.499705844650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4036308E-05 (-0.4110925E-04) number of electron 319.9999974 magnetization augmentation part 24.2968014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 2.4156 1.1014 1.1014 0.8107 free energy = -0.499705848686E+03 energy without entropy= -0.499705848686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8795556E-05 (-0.6695269E-05) number of electron 319.9999974 magnetization augmentation part 24.2968014 magnetization free energy = -0.499705857482E+03 energy without entropy= -0.499705857482E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5930 2 -41.5930 3 -44.6447 4 -44.6447 5-100.0191 6 -96.5398 7-100.0191 8 -96.5398 9 -79.7672 10 -76.0339 11 -79.7672 12 -76.0339 13 -80.1267 14 -76.0644 15 -80.1267 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288142 Edisp (eV): -5.44722 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 81753.79663 82259.29686-88856.61005 -429.18818 241.39951 570.23556 Hartree 86506.81286 86891.07027-81006.00290 -285.82783 100.94519 331.97136 E(xc) -1471.44865 -1470.77131 -1474.07438 -0.67570 0.57532 1.69545 Local ************************165501.21482 703.11531 -301.16033 -859.09957 n-local -841.82301 -835.93758 -859.61207 -1.96303 -2.23504 1.75158 augment 207.84036 208.23688 219.75512 0.62210 -2.76916 -2.54426 Kinetic 6081.61919 6076.56655 6266.90643 11.76899 -36.03233 -43.38268 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81461 -6.89190 -5.91296 0.15364 -0.08008 0.06722 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0.454E+02 0.418E+02 -.243E+03 -.499E+02 -.464E+02 0.248E+03 0.457E+01 0.466E+01 -.528E+01 0.388E-03 -.421E-04 0.176E-02 -.334E+02 0.175E+02 -.519E+01 0.398E+02 -.199E+02 0.986E+00 -.633E+01 0.234E+01 0.416E+01 -.534E-03 0.110E-03 -.641E-03 0.454E+02 0.418E+02 -.243E+03 -.499E+02 -.464E+02 0.248E+03 0.457E+01 0.466E+01 -.528E+01 0.388E-03 -.425E-04 0.176E-02 -.334E+02 0.175E+02 -.519E+01 0.398E+02 -.199E+02 0.986E+00 -.633E+01 0.234E+01 0.416E+01 -.534E-03 0.111E-03 -.641E-03 ----------------------------------------------------------------------------------------------- -.294E+02 0.113E+02 0.191E+03 0.533E-12 -.128E-12 -.684E-13 0.294E+02 -.113E+02 -.191E+03 -.496E-01 -.404E-01 -.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17265 9.71884 15.17208 -0.011954 -0.060683 -0.089082 3.56741 4.76855 15.17208 -0.011954 -0.060683 -0.089082 6.73329 9.19404 21.20554 -0.039609 -0.017018 0.053143 3.12806 4.24375 21.20554 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----------------------------------------------------------------------------------- total drift: 0.002661 -0.000866 0.001978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1530733537 eV energy without entropy= -505.1530733537 energy(sigma->0) = -505.15307335 d Force = 0.1045023E-01[ 0.534E-02, 0.156E-01] d Energy = 0.1054156E-01-0.913E-04 d Force = 0.2145799E+02[ 0.216E+02, 0.213E+02] d Ewald = 0.2145814E+02-0.148E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5474278E-01 (-0.3059619E+01) number of electron 319.9999988 magnetization augmentation part 24.2944507 magnetization free energy = -0.499651105903E+03 energy without entropy= -0.499651105903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5315238E-01 (-0.5882978E-01) number of electron 319.9999988 magnetization augmentation part 24.3011017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 1.0033 free energy = -0.499704258285E+03 energy without entropy= -0.499704258285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3434529E-02 (-0.1046292E-02) number of electron 319.9999988 magnetization augmentation part 24.2963053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 1.0191 1.8631 free energy = -0.499700823756E+03 energy without entropy= -0.499700823756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5646209E-03 (-0.8443501E-03) number of electron 319.9999988 magnetization augmentation part 24.2955548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.1705 0.9990 0.9990 free energy = -0.499700259135E+03 energy without entropy= -0.499700259135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6873102E-05 (-0.1636020E-03) number of electron 319.9999988 magnetization augmentation part 24.2957865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.4170 1.0983 1.0983 0.8186 free energy = -0.499700266008E+03 energy without entropy= -0.499700266008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3186138E-04 (-0.2823301E-04) number of electron 319.9999988 magnetization augmentation part 24.2956887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 2.4748 1.1568 1.1568 0.9086 0.9086 free energy = -0.499700297869E+03 energy without entropy= -0.499700297869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3136869E-05 (-0.1615247E-05) number of electron 319.9999988 magnetization augmentation part 24.2956887 magnetization free energy = -0.499700301006E+03 energy without entropy= -0.499700301006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5732 2 -41.5732 3 -44.6387 4 -44.6387 5 -99.9800 6 -96.5611 7 -99.9800 8 -96.5611 9 -79.7265 10 -76.0445 11 -79.7265 12 -76.0445 13 -80.0811 14 -76.1062 15 -80.0811 16 -76.1062 17 -79.3454 18 -76.5040 19 -79.3454 20 -76.5040 21 -79.6560 22 -76.4061 23 -79.6560 24 -76.4061 25 -78.5316 26 -76.7723 27 -78.5316 28 -76.7723 29 -78.2897 30 -76.8673 31 -78.2897 32 -76.8673 33 -77.6395 34 -77.3420 35 -77.6395 36 -77.3420 37 -80.7112 38 -80.6336 39 -80.7112 40 -80.6336 41 -80.6855 42 -80.5451 43 -80.6855 44 -80.5451 45 -81.3409 46 -79.8754 47 -81.3409 48 -79.8754 49 -42.4211 50 -39.7408 51 -42.4211 52 -39.7408 53 -42.3092 54 -39.6116 55 -42.3092 56 -39.6116 57 -41.5645 58 -40.1276 59 -41.5645 60 -40.1276 61 -42.1737 62 -40.1937 63 -42.1737 64 -40.1937 65 -41.5888 66 -39.9142 67 -41.5888 68 -39.9142 69 -40.3567 70 -40.9826 71 -40.3567 72 -40.9826 73 -43.6111 74 -44.1022 75 -43.6111 76 -44.1022 77 -44.0849 78 -44.0208 79 -44.0849 80 -44.0208 81 -44.1730 82 -43.9093 83 -44.1730 84 -43.9093 85 -43.5056 86 -44.0990 87 -43.5056 88 -44.0991 89 -45.1675 90 -43.2752 91 -45.1675 92 -43.2752 93 -45.1047 94 -43.2261 95 -45.1047 96 -43.2261 E-fermi : -2.1460 XC(G=0): -4.2231 alpha+bet : -3.1374 Fermi energy: -2.1459701744 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4542 2.00000 2 -28.4353 2.00000 3 -26.0749 2.00000 4 -26.0541 2.00000 5 -25.6444 2.00000 6 -25.5694 2.00000 7 -25.4669 2.00000 8 -25.3931 2.00000 9 -25.3802 2.00000 10 -25.1507 2.00000 11 -25.0477 2.00000 12 -25.0022 2.00000 13 -24.9909 2.00000 14 -24.9783 2.00000 15 -24.5828 2.00000 16 -24.5814 2.00000 17 -24.3046 2.00000 18 -24.3037 2.00000 19 -24.2727 2.00000 20 -24.2302 2.00000 21 -24.0561 2.00000 22 -23.9654 2.00000 23 -23.2801 2.00000 24 -23.2553 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----------------------------------------------------------------------------------------------- -.326E+02 0.111E+02 0.194E+03 -.711E-13 -.458E-12 -.466E-11 0.327E+02 -.111E+02 -.194E+03 -.536E-01 -.460E-01 -.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17031 9.71565 15.17898 -0.084623 -0.064839 -0.066217 3.56507 4.76536 15.17898 -0.084623 -0.064839 -0.066217 6.73901 9.19506 21.20722 -0.066872 -0.032180 0.028616 3.13378 4.24476 21.20722 -0.066872 -0.032180 0.028616 3.15781 8.19138 19.01349 -0.187761 -0.286782 0.076791 4.16762 1.31456 12.85603 -0.187208 0.121959 0.193956 6.76304 3.24108 19.01349 -0.187761 -0.286782 0.076791 0.56239 6.26485 12.85603 -0.187208 0.121959 0.193956 0.79376 2.43440 18.88791 0.062488 -0.076672 -0.000136 6.65279 6.98990 12.24566 0.137042 -0.126589 0.044568 4.39900 7.38469 18.88791 0.062488 -0.076672 -0.000136 3.04756 2.03961 12.24566 0.137042 -0.126589 0.044568 3.10211 8.65546 20.51306 -0.073370 0.051311 0.122352 4.45511 0.02398 12.23185 0.035527 -0.084352 -0.175309 6.70734 3.70517 20.51306 -0.073370 0.051311 0.122352 0.84988 4.97427 12.23185 0.035527 -0.084352 -0.175309 3.18350 9.39937 18.22574 -0.043875 0.214085 -0.171358 3.77789 0.99718 14.34105 0.007728 0.031737 -0.130462 6.78873 4.44907 18.22574 -0.043875 0.214085 -0.171358 0.17265 5.94747 14.34105 0.007728 0.031737 -0.130462 1.97530 7.32249 18.76946 0.245667 0.175694 0.017431 5.38409 2.19771 12.90352 -0.056190 -0.051185 0.007447 5.58054 2.37220 18.76946 0.245667 0.175694 0.017431 1.77885 7.14800 12.90352 -0.056190 -0.051185 0.007447 1.17170 0.57222 16.71964 -0.260848 0.439885 0.058514 5.77135 8.63346 14.03996 -0.070440 -0.001342 -0.286656 4.77694 5.52252 16.71964 -0.260848 0.439885 0.058514 2.16612 3.68317 14.03996 -0.070440 -0.001342 -0.286656 1.85479 4.97669 16.41148 -0.133050 -0.079838 -0.102512 5.05976 4.65593 13.89331 0.174806 0.129764 0.014875 5.46002 0.02640 16.41148 -0.133050 -0.079838 -0.102512 1.45453 9.60623 13.89331 0.174806 0.129764 0.014875 0.69279 7.82569 15.98874 -0.048424 0.175684 0.215542 6.98121 1.92456 14.84497 -0.061567 0.066317 -0.195606 4.29803 2.87539 15.98874 -0.048424 0.175684 0.215542 3.37598 6.87485 14.84497 -0.061567 0.066317 -0.195606 1.11920 0.60439 20.76199 -0.048304 -0.048539 -0.020450 0.99095 7.81844 21.94012 -0.044357 -0.019904 0.035305 4.72444 5.55468 20.76199 -0.048304 -0.048539 -0.020450 4.59619 2.86815 21.94012 -0.044357 -0.019904 0.035305 1.54001 5.53040 20.57225 0.034903 -0.112279 0.070786 1.61764 3.01680 21.99845 0.073821 0.037720 0.002073 5.14525 0.58010 20.57225 0.034903 -0.112279 0.070786 5.22287 7.96710 21.99845 0.073821 0.037720 0.002073 2.89187 5.30063 23.06212 0.087129 -0.320885 0.175956 3.20921 3.43904 19.36447 -0.133477 0.073698 0.084137 6.49711 0.35034 23.06212 0.087129 -0.320885 0.175956 6.81445 8.38934 19.36447 -0.133477 0.073698 0.084137 1.08755 1.48275 17.06640 0.007760 -0.291019 -0.173150 6.17034 7.95235 13.39263 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15.33630 -0.021332 -0.123044 -0.135932 0.60507 2.37990 14.57992 0.041693 0.022123 0.053336 3.96920 2.15555 15.33630 -0.021332 -0.123044 -0.135932 4.21030 7.33020 14.57992 0.041693 0.022123 0.053336 0.98097 1.20036 19.95646 0.015154 0.024178 -0.005656 0.91054 6.92947 21.49971 0.003290 0.020720 0.005365 4.58620 6.15066 19.95646 0.015154 0.024178 -0.005656 4.51578 1.97917 21.49971 0.003290 0.020720 0.005365 1.90779 0.03206 20.55312 0.038592 0.015770 -0.001957 1.84167 8.13189 21.52069 0.056577 0.038686 -0.047491 5.51303 4.98236 20.55312 0.038592 0.015770 -0.001957 5.44690 3.18159 21.52069 0.056577 0.038686 -0.047491 0.73890 4.98252 20.37417 -0.037887 -0.031205 0.031850 0.77115 3.27497 21.53469 -0.015521 -0.019834 -0.031549 4.34414 0.03223 20.37417 -0.037887 -0.031205 0.031850 4.37639 8.22527 21.53469 -0.015521 -0.019834 -0.031549 1.71872 6.09378 19.75182 0.031528 0.116667 -0.080664 1.66048 2.05210 21.79127 -0.014398 -0.051526 -0.019686 5.32395 1.14349 19.75182 0.031528 0.116667 -0.080664 5.26572 7.00240 21.79127 -0.014398 -0.051526 -0.019686 2.45914 6.16618 22.98081 -0.146933 0.239145 0.016038 2.39002 3.20985 18.86779 -0.040012 -0.003264 0.010627 6.06437 1.21588 22.98081 -0.146933 0.239145 0.016038 5.99525 8.16015 18.86779 -0.040012 -0.003264 0.010627 5.95524 9.73561 23.69269 0.141513 0.086797 -0.161226 0.38561 8.09578 18.84271 0.138653 -0.044644 -0.066029 2.35000 4.78531 23.69269 0.141513 0.086797 -0.161226 3.99084 3.14549 18.84271 0.138653 -0.044644 -0.066029 ----------------------------------------------------------------------------------- total drift: 0.003047 -0.000560 0.007844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1430455687 eV energy without entropy= -505.1430455687 energy(sigma->0) = -505.14304557 d Force =-0.1046443E-01[-0.316E-01, 0.107E-01] d Energy =-0.1002779E-01-0.437E-03 d Force = 0.4392582E+02[ 0.446E+02, 0.433E+02] d Ewald = 0.4392769E+02-0.186E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1910585E-01 (-0.1708166E+01) number of electron 319.9999975 magnetization augmentation part 24.2981497 magnetization free energy = -0.499681192023E+03 energy without entropy= -0.499681192023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2945700E-01 (-0.3250262E-01) number of electron 319.9999975 magnetization augmentation part 24.2993974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 1.0048 free energy = -0.499710649025E+03 energy without entropy= -0.499710649025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1912781E-02 (-0.5762943E-03) number of electron 319.9999975 magnetization augmentation part 24.2972365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 1.0278 1.8273 free energy = -0.499708736244E+03 energy without entropy= -0.499708736244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2708062E-03 (-0.4492789E-03) number of electron 319.9999975 magnetization augmentation part 24.2963478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.1840 1.0283 1.0283 free energy = -0.499708465438E+03 energy without entropy= -0.499708465438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1717945E-04 (-0.8952916E-04) number of electron 319.9999975 magnetization augmentation part 24.2966813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.4133 1.1080 1.1080 0.7964 free energy = -0.499708482618E+03 energy without entropy= -0.499708482618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1745033E-04 (-0.1372710E-04) number of electron 319.9999975 magnetization augmentation part 24.2967713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.4739 1.1543 1.1543 0.9210 0.9210 free energy = -0.499708500068E+03 energy without entropy= -0.499708500068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2255911E-06 (-0.9015945E-06) number of electron 319.9999975 magnetization augmentation part 24.2967713 magnetization free energy = -0.499708499842E+03 energy without entropy= -0.499708499842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5850 2 -41.5850 3 -44.6354 4 -44.6354 5-100.0009 6 -96.5450 7-100.0009 8 -96.5450 9 -79.7485 10 -76.0371 11 -79.7485 12 -76.0371 13 -80.1070 14 -76.0760 15 -80.1070 16 -76.0760 17 -79.3516 18 -76.5050 19 -79.3516 20 -76.5050 21 -79.6901 22 -76.3808 23 -79.6901 24 -76.3808 25 -78.5358 26 -76.7922 27 -78.5358 28 -76.7922 29 -78.3226 30 -76.8601 31 -78.3226 32 -76.8601 33 -77.6448 34 -77.3689 35 -77.6448 36 -77.3689 37 -80.7136 38 -80.6388 39 -80.7136 40 -80.6388 41 -80.6939 42 -80.5522 43 -80.6939 44 -80.5522 45 -81.3346 46 -79.8845 47 -81.3346 48 -79.8845 49 -42.4871 50 -39.7465 51 -42.4871 52 -39.7465 53 -42.2795 54 -39.6550 55 -42.2795 56 -39.6550 57 -41.6524 58 -40.1593 59 -41.6524 60 -40.1593 61 -42.1803 62 -40.1824 63 -42.1803 64 -40.1824 65 -41.5933 66 -39.9451 67 -41.5933 68 -39.9451 69 -40.3293 70 -41.0228 71 -40.3293 72 -41.0228 73 -43.6304 74 -44.1151 75 -43.6304 76 -44.1151 77 -44.0797 78 -44.0145 79 -44.0797 80 -44.0145 81 -44.1833 82 -43.8951 83 -44.1833 84 -43.8951 85 -43.5154 86 -44.1059 87 -43.5154 88 -44.1059 89 -45.1176 90 -43.2949 91 -45.1176 92 -43.2949 93 -45.1335 94 -43.2188 95 -45.1335 96 -43.2188 E-fermi : -2.1383 XC(G=0): -4.2163 alpha+bet : -3.1374 Fermi energy: -2.1383036345 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288148 Edisp (eV): -5.44604 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 81738.16572 82248.36536-88841.01765 -432.77231 241.35688 570.68564 Hartree 86493.46461 86881.15767-80992.95270 -287.68157 101.29315 333.04329 E(xc) -1471.45029 -1470.76926 -1474.06022 -0.67333 0.57240 1.69941 Local ************************165472.82671 708.27508 -301.48978 -860.76656 n-local -841.83771 -835.90852 -859.61338 -1.99243 -2.26123 1.71767 augment 207.82863 208.26633 219.74655 0.62400 -2.76682 -2.53893 Kinetic 6081.45843 6076.86523 6266.61473 11.76943 -35.95366 -43.31606 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81612 -6.89351 -5.91629 0.15700 -0.07589 0.06532 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0.451E+02 0.416E+02 -.243E+03 -.496E+02 -.462E+02 0.248E+03 0.453E+01 0.463E+01 -.530E+01 -.329E-03 -.251E-04 -.115E-02 -.335E+02 0.175E+02 -.504E+01 0.399E+02 -.198E+02 0.803E+00 -.634E+01 0.234E+01 0.417E+01 0.345E-03 -.859E-05 0.586E-03 0.451E+02 0.416E+02 -.243E+03 -.496E+02 -.462E+02 0.248E+03 0.453E+01 0.463E+01 -.530E+01 -.329E-03 -.248E-04 -.115E-02 -.335E+02 0.175E+02 -.504E+01 0.399E+02 -.198E+02 0.803E+00 -.634E+01 0.234E+01 0.417E+01 0.346E-03 -.871E-05 0.587E-03 ----------------------------------------------------------------------------------------------- -.303E+02 0.112E+02 0.192E+03 0.320E-12 0.604E-12 -.110E-11 0.302E+02 -.112E+02 -.192E+03 0.395E-01 0.349E-01 0.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.17206 9.71804 15.17383 -0.029858 -0.061161 -0.080637 3.56682 4.76774 15.17383 -0.029858 -0.061161 -0.080637 6.73474 9.19430 21.20597 -0.046613 -0.021014 0.045271 3.12950 4.24400 21.20597 -0.046613 -0.021014 0.045271 3.15859 8.19126 19.01492 -0.097829 -0.111182 0.016186 4.16279 1.31214 12.86072 -0.082781 0.054452 0.095432 6.76382 3.24096 19.01492 -0.097829 -0.111182 0.016186 0.55756 6.26244 12.86072 -0.082781 0.054452 0.095432 0.79317 2.43001 18.89519 0.038069 -0.031435 0.001460 6.64822 6.98630 12.25134 0.066786 -0.090585 0.019594 4.39840 7.38030 18.89519 0.038069 -0.031435 0.001460 3.04298 2.03601 12.25134 0.066786 -0.090585 0.019594 3.09743 8.65915 20.51520 -0.027107 0.031850 0.068194 4.45189 0.02269 12.23012 0.008491 -0.008473 -0.071395 6.70266 3.70885 20.51520 -0.027107 0.031850 0.068194 0.84665 4.97299 12.23012 0.008491 -0.008473 -0.071395 3.18644 9.39914 18.22211 -0.015298 0.102488 -0.070276 3.77817 0.99655 14.34533 0.016246 0.021416 -0.115318 6.79168 4.44885 18.22211 -0.015298 0.102488 -0.070276 0.17293 5.94684 14.34533 0.016246 0.021416 -0.115318 1.97798 7.32769 18.76821 0.101911 0.059923 0.006393 5.37864 2.19565 12.90548 -0.021609 -0.040294 0.024676 5.58322 2.37740 18.76821 0.101911 0.059923 0.006393 1.77341 7.14595 12.90548 -0.021609 -0.040294 0.024676 1.18050 0.57597 16.70696 -0.139454 0.177565 0.041987 5.78125 8.63797 14.03852 -0.083897 0.029561 -0.197223 4.78573 5.52626 16.70696 -0.139454 0.177565 0.041987 2.17602 3.68767 14.03852 -0.083897 0.029561 -0.197223 1.86148 4.97256 16.42016 -0.074120 -0.017421 -0.024493 5.06817 4.65926 13.88518 0.002984 0.044107 0.031438 5.46672 0.02226 16.42016 -0.074120 -0.017421 -0.024493 1.46294 9.60955 13.88518 0.002984 0.044107 0.031438 0.68852 7.83028 15.99097 -0.013673 0.116958 0.148191 6.97853 1.92915 14.84682 -0.066104 0.027179 -0.122150 4.29375 2.87998 15.99097 -0.013673 0.116958 0.148191 3.37330 6.87945 14.84682 -0.066104 0.027179 -0.122150 1.11688 0.59872 20.76865 -0.021306 -0.039229 -0.024528 0.98914 7.81621 21.94023 -0.018340 -0.007540 0.016774 4.72212 5.54901 20.76865 -0.021306 -0.039229 -0.024528 4.59438 2.86592 21.94023 -0.018340 -0.007540 0.016774 1.54111 5.52766 20.56660 0.022160 -0.076811 0.049642 1.61721 3.01406 21.99024 0.035309 0.041608 -0.004922 5.14634 0.57736 20.56660 0.022160 -0.076811 0.049642 5.22245 7.96435 21.99024 0.035309 0.041608 -0.004922 2.89209 5.31090 23.06108 0.069974 -0.147091 0.071910 3.20977 3.43871 19.36607 -0.046234 0.040650 0.034156 6.49732 0.36061 23.06108 0.069974 -0.147091 0.071910 6.81501 8.38900 19.36607 -0.046234 0.040650 0.034156 1.07798 1.47251 17.07114 0.003338 -0.076554 -0.089189 6.17276 7.95583 13.38847 -0.015387 0.029374 0.053135 4.68321 6.42281 17.07114 0.003338 -0.076554 -0.089189 2.56752 3.00554 13.38847 -0.015387 0.029374 0.053135 1.94104 0.16661 17.15988 0.122914 -0.102197 0.062087 5.23153 9.16665 13.34850 0.118332 -0.078547 0.194493 5.54627 5.11690 17.15988 0.122914 -0.102197 0.062087 1.62630 4.21636 13.34850 0.118332 -0.078547 0.194493 1.16011 4.88824 15.72626 -0.010057 0.080808 -0.062057 5.93160 5.13884 14.03419 -0.060767 -0.097420 -0.064018 4.76534 9.83853 15.72626 -0.010057 0.080808 -0.062057 2.32636 0.18855 14.03419 -0.060767 -0.097420 -0.064018 1.72220 5.88519 16.73904 0.025468 0.034073 0.065377 5.20625 3.86387 13.30514 0.066065 0.043618 0.037548 5.32743 0.93489 16.73904 0.025468 0.034073 0.065377 1.60101 8.81417 13.30514 0.066065 0.043618 0.037548 1.63603 7.89397 15.74019 0.020165 -0.011281 -0.028625 6.36386 2.03598 14.01836 0.028005 -0.056046 0.083994 5.24127 2.94367 15.74019 0.020165 -0.011281 -0.028625 2.75862 6.98627 14.01836 0.028005 -0.056046 0.083994 0.36537 7.10632 15.33580 -0.012292 -0.081850 -0.094779 0.59973 2.38741 14.58249 0.065898 0.022985 0.026986 3.97061 2.15603 15.33580 -0.012292 -0.081850 -0.094779 4.20497 7.33771 14.58249 0.065898 0.022985 0.026986 0.98107 1.19761 19.96552 0.011462 0.021449 -0.013303 0.90777 6.92822 21.49865 0.006494 0.020349 0.007487 4.58630 6.14791 19.96552 0.011462 0.021449 -0.013303 4.51301 1.97792 21.49865 0.006494 0.020349 0.007487 1.90939 0.02978 20.56185 0.015761 0.020320 -0.006356 1.83815 8.13206 21.51646 0.029357 0.019143 -0.022304 5.51463 4.98007 20.56185 0.015761 0.020320 -0.006356 5.44338 3.18177 21.51646 0.029357 0.019143 -0.022304 0.73647 4.98357 20.37205 -0.026730 -0.024318 0.026907 0.77140 3.26552 21.51844 0.007812 -0.012789 0.006345 4.34170 0.03328 20.37205 -0.026730 -0.024318 0.026907 4.37664 8.21581 21.51844 0.007812 -0.012789 0.006345 1.71822 6.09366 19.74690 0.024915 0.084376 -0.052460 1.66250 2.04650 21.79597 -0.013084 -0.028701 -0.017730 5.32346 1.14336 19.74690 0.024915 0.084376 -0.052460 5.26773 6.99680 21.79597 -0.013084 -0.028701 -0.017730 2.45750 6.17954 22.98223 -0.074341 0.096152 0.016878 2.39313 3.20711 18.86785 -0.060998 -0.003933 -0.002184 6.06274 1.22924 22.98223 -0.074341 0.096152 0.016878 5.99837 8.15741 18.86785 -0.060998 -0.003933 -0.002184 5.94890 9.74218 23.67871 0.068819 0.022359 -0.057314 0.38877 8.09270 18.84650 0.081145 -0.016891 -0.031283 2.34367 4.79188 23.67871 0.068819 0.022359 -0.057314 3.99400 3.14241 18.84650 0.081145 -0.016891 -0.031283 ----------------------------------------------------------------------------------- total drift: 0.000061 -0.002448 -0.002880 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1545411862 eV energy without entropy= -505.1545411862 energy(sigma->0) = -505.15454119 d Force = 0.1157053E-01[-0.487E-03, 0.236E-01] d Energy = 0.1149562E-01 0.749E-04 d Force =-0.3295681E+02[-0.326E+02,-0.333E+02] d Ewald =-0.3295763E+02 0.823E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5772853E-02 (-0.1492919E+00) number of electron 319.9999978 magnetization augmentation part 24.2953971 magnetization free energy = -0.499714272921E+03 energy without entropy= -0.499714272921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2515625E-02 (-0.2797987E-02) number of electron 319.9999978 magnetization augmentation part 24.2957490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 0.9949 free energy = -0.499716788546E+03 energy without entropy= -0.499716788546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2082979E-03 (-0.4771241E-04) number of electron 319.9999978 magnetization augmentation part 24.2958689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 0.9704 2.0814 free energy = -0.499716580248E+03 energy without entropy= -0.499716580248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3019507E-04 (-0.5333834E-04) number of electron 319.9999978 magnetization augmentation part 24.2959394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.2525 0.9565 0.9565 free energy = -0.499716550053E+03 energy without entropy= -0.499716550053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6652408E-06 (-0.9950887E-05) number of electron 319.9999978 magnetization augmentation part 24.2959394 magnetization free energy = -0.499716549388E+03 energy without entropy= -0.499716549388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5895 2 -41.5895 3 -44.6364 4 -44.6364 5-100.0040 6 -96.5428 7-100.0040 8 -96.5428 9 -79.7465 10 -76.0384 11 -79.7465 12 -76.0384 13 -80.1047 14 -76.0621 15 -80.1047 16 -76.0621 17 -79.3480 18 -76.5164 19 -79.3480 20 -76.5164 21 -79.7063 22 -76.3794 23 -79.7063 24 -76.3794 25 -78.5345 26 -76.8009 27 -78.5345 28 -76.8009 29 -78.3207 30 -76.8701 31 -78.3207 32 -76.8701 33 -77.6477 34 -77.3675 35 -77.6477 36 -77.3675 37 -80.7154 38 -80.6400 39 -80.7154 40 -80.6400 41 -80.6939 42 -80.5521 43 -80.6939 44 -80.5521 45 -81.3366 46 -79.8845 47 -81.3366 48 -79.8845 49 -42.4974 50 -39.7640 51 -42.4974 52 -39.7640 53 -42.2589 54 -39.6750 55 -42.2589 56 -39.6750 57 -41.6385 58 -40.1697 59 -41.6385 60 -40.1697 61 -42.1811 62 -40.1889 63 -42.1811 64 -40.1889 65 -41.5899 66 -39.9535 67 -41.5899 68 -39.9535 69 -40.3230 70 -41.0128 71 -40.3230 72 -41.0128 73 -43.6252 74 -44.1170 75 -43.6252 76 -44.1170 77 -44.0840 78 -44.0135 79 -44.0840 80 -44.0135 81 -44.1816 82 -43.9019 83 -44.1816 84 -43.9019 85 -43.5088 86 -44.1017 87 -43.5088 88 -44.1017 89 -45.1078 90 -43.2886 91 -45.1078 92 -43.2886 93 -45.1398 94 -43.2151 95 -45.1398 96 -43.2151 E-fermi : -2.1371 XC(G=0): -4.2092 alpha+bet : -3.1374 Fermi energy: -2.1370870971 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4705 2.00000 2 -28.4516 2.00000 3 -26.0672 2.00000 4 -26.0457 2.00000 5 -25.6474 2.00000 6 -25.5725 2.00000 7 -25.4712 2.00000 8 -25.3972 2.00000 9 -25.3871 2.00000 10 -25.1535 2.00000 11 -25.0489 2.00000 12 -24.9953 2.00000 13 -24.9934 2.00000 14 -24.9709 2.00000 15 -24.5864 2.00000 16 -24.5844 2.00000 17 -24.3253 2.00000 18 -24.3070 2.00000 19 -24.3000 2.00000 20 -24.2693 2.00000 21 -24.0645 2.00000 22 -23.9796 2.00000 23 -23.2900 2.00000 24 -23.2647 2.00000 25 -23.0593 2.00000 26 -23.0576 2.00000 27 -22.3508 2.00000 28 -22.3369 2.00000 29 -21.9518 2.00000 30 -21.9486 2.00000 31 -21.6325 2.00000 32 -21.5572 2.00000 33 -21.4564 2.00000 34 -21.3871 2.00000 35 -20.9600 2.00000 36 -20.7728 2.00000 37 -20.7320 2.00000 38 -20.6126 2.00000 39 -20.5427 2.00000 40 -20.4950 2.00000 41 -14.7412 2.00000 42 -14.3898 2.00000 43 -13.9033 2.00000 44 -13.8348 2.00000 45 -13.7552 2.00000 46 -13.6810 2.00000 47 -13.4388 2.00000 48 -13.1433 2.00000 49 -12.8567 2.00000 50 -12.7965 2.00000 51 -12.7888 2.00000 52 -12.7295 2.00000 53 -12.5708 2.00000 54 -12.5396 2.00000 55 -11.8982 2.00000 56 -11.8144 2.00000 57 -11.7034 2.00000 58 -11.6408 2.00000 59 -11.6275 2.00000 60 -11.2405 2.00000 61 -11.1474 2.00000 62 -11.0670 2.00000 63 -11.0602 2.00000 64 -11.0561 2.00000 65 -10.8270 2.00000 66 -10.6952 2.00000 67 -10.6556 2.00000 68 -10.5796 2.00000 69 -10.4613 2.00000 70 -10.4478 2.00000 71 -10.3032 2.00000 72 -10.2535 2.00000 73 -10.2491 2.00000 74 -10.1754 2.00000 75 -10.1561 2.00000 76 -9.9500 2.00000 77 -9.9209 2.00000 78 -9.8475 2.00000 79 -9.8140 2.00000 80 -9.7538 2.00000 81 -9.7230 2.00000 82 -9.5946 2.00000 83 -9.5122 2.00000 84 -9.4228 2.00000 85 -9.0601 2.00000 86 -8.9584 2.00000 87 -8.7851 2.00000 88 -8.6246 2.00000 89 -8.5518 2.00000 90 -8.5121 2.00000 91 -8.4602 2.00000 92 -8.4002 2.00000 93 -8.3935 2.00000 94 -8.3093 2.00000 95 -8.2628 2.00000 96 -8.2543 2.00000 97 -8.1601 2.00000 98 -8.0822 2.00000 99 -7.9622 2.00000 100 -7.9188 2.00000 101 -7.9133 2.00000 102 -7.8713 2.00000 103 -7.8555 2.00000 104 -7.8224 2.00000 105 -7.7871 2.00000 106 -7.7594 2.00000 107 -7.7154 2.00000 108 -7.6878 2.00000 109 -7.6845 2.00000 110 -7.6293 2.00000 111 -7.5253 2.00000 112 -7.4740 2.00000 113 -7.4692 2.00000 114 -7.4302 2.00000 115 -7.4162 2.00000 116 -7.2392 2.00000 117 -7.0928 2.00000 118 -6.9499 2.00000 119 -6.9435 2.00000 120 -6.7558 2.00000 121 -6.7262 2.00000 122 -6.6979 2.00000 123 -6.6750 2.00000 124 -6.6214 2.00000 125 -6.4895 2.00000 126 -6.3376 2.00000 127 -6.2169 2.00000 128 -6.1964 2.00000 129 -6.1543 2.00000 130 -6.1081 2.00000 131 -5.9995 2.00000 132 -5.9281 2.00000 133 -5.3996 2.00000 134 -5.3921 2.00000 135 -5.3431 2.00000 136 -5.2743 2.00000 137 -5.1799 2.00000 138 -5.1396 2.00000 139 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occupancy for first ion, spin component: 1 0.893 -0.042 -0.004 -0.028 0.025 0.000 0.003 -0.004 0.003 0.018 -0.008 -0.023 0.018 -0.042 0.002 -0.000 0.001 -0.002 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.004 -0.000 0.095 0.009 0.002 -0.010 -0.001 -0.000 0.001 -0.001 -0.001 -0.006 -0.009 -0.028 0.001 0.009 0.099 -0.013 -0.001 -0.011 0.002 -0.007 -0.003 0.001 0.013 -0.005 0.025 -0.002 0.002 -0.013 0.115 -0.000 0.002 -0.013 -0.008 -0.005 0.005 -0.012 0.004 0.000 0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.003 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.004 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.000 -0.001 0.001 -0.001 0.003 -0.000 0.001 -0.007 -0.008 -0.000 0.001 0.001 0.016 0.008 0.004 0.012 0.004 0.018 -0.001 -0.001 -0.003 -0.005 0.000 0.000 0.000 0.008 0.016 0.005 0.005 0.011 -0.008 0.000 -0.001 0.001 0.005 0.000 -0.000 -0.001 0.004 0.005 0.013 -0.001 0.008 -0.023 0.001 -0.006 0.013 -0.012 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-35.91523 -43.20959 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81643 -6.89354 -5.91813 0.15972 -0.07320 0.06380 ------------------------------------------------------------------------------------- Total 5.61034 3.15613 -1.56090 -2.34480 0.66506 0.59226 in kB 4.84286 2.72438 -1.34737 -2.02404 0.57408 0.51124 external pressure = 2.07 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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-0.069317 3.56613 4.76665 15.17464 -0.044613 -0.056422 -0.069317 6.73556 9.19435 21.20664 -0.048160 -0.022930 0.040179 3.13032 4.24406 21.20664 -0.048160 -0.022930 0.040179 3.15766 8.19048 19.01465 -0.031038 -0.042496 0.010117 4.16350 1.31320 12.86015 -0.040557 -0.002856 0.050168 6.76290 3.24018 19.01465 -0.031038 -0.042496 0.010117 0.55827 6.26349 12.86015 -0.040557 -0.002856 0.050168 0.79361 2.43097 18.89322 0.020050 -0.032252 0.006030 6.64995 6.98662 12.24994 0.041987 -0.067608 0.014661 4.39884 7.38127 18.89322 0.020050 -0.032252 0.006030 3.04472 2.03632 12.24994 0.041987 -0.067608 0.014661 3.09850 8.65838 20.51512 -0.042283 0.026482 0.064646 4.45283 0.02298 12.23006 0.001589 0.015283 -0.070784 6.70374 3.70808 20.51512 -0.042283 0.026482 0.064646 0.84759 4.97327 12.23006 0.001589 0.015283 -0.070784 3.18553 9.39995 18.22258 -0.028361 0.062243 -0.052075 3.77821 0.99687 14.34333 0.005168 0.026468 -0.065429 6.79077 4.44966 18.22258 -0.028361 0.062243 -0.052075 0.17297 5.94717 14.34333 0.005168 0.026468 -0.065429 1.97800 7.32672 18.76860 0.079756 0.044833 0.000901 5.37996 2.19592 12.90513 -0.030980 -0.031460 0.023736 5.58323 2.37642 18.76860 0.079756 0.044833 0.000901 1.77473 7.14621 12.90513 -0.030980 -0.031460 0.023736 1.17709 0.57625 16.71071 -0.080114 0.097033 0.051186 5.77795 8.63696 14.03747 -0.035580 -0.007351 -0.128216 4.78232 5.52655 16.71071 -0.080114 0.097033 0.051186 2.17271 3.68667 14.03747 -0.035580 -0.007351 -0.128216 1.85912 4.97355 16.41763 -0.081851 -0.016912 -0.035022 5.06591 4.65868 13.88762 0.027361 0.047294 0.018970 5.46436 0.02326 16.41763 -0.081851 -0.016912 -0.035022 1.46068 9.60897 13.88762 0.027361 0.047294 0.018970 0.68958 7.82989 15.99145 -0.020887 0.083339 0.113362 6.97878 1.92810 14.84543 -0.017416 0.037882 -0.101842 4.29481 2.87959 15.99145 -0.020887 0.083339 0.113362 3.37354 6.87840 14.84543 -0.017416 0.037882 -0.101842 1.11736 0.59997 20.76666 -0.030286 -0.034813 -0.024568 0.98950 7.81676 21.94032 -0.009760 -0.002868 0.016801 4.72259 5.55027 20.76666 -0.030286 -0.034813 -0.024568 4.59474 2.86647 21.94032 -0.009760 -0.002868 0.016801 1.54097 5.52784 20.56850 0.030139 -0.055027 0.015048 1.61759 3.01511 21.99243 0.041292 0.015285 -0.007536 5.14621 0.57754 20.56850 0.030139 -0.055027 0.015048 5.22282 7.96540 21.99243 0.041292 0.015285 -0.007536 2.89254 5.30704 23.06188 0.062394 -0.066378 0.051999 3.20928 3.43910 19.36589 -0.035526 0.030017 0.014076 6.49778 0.35674 23.06188 0.062394 -0.066378 0.051999 6.81452 8.38939 19.36589 -0.035526 0.030017 0.014076 1.08060 1.47473 17.06920 -0.002309 -0.036338 -0.072033 6.17199 7.95510 13.38999 -0.014189 0.021609 0.037309 4.68584 6.42503 17.06920 -0.002309 -0.036338 -0.072033 2.56675 3.00481 13.38999 -0.014189 0.021609 0.037309 1.94189 0.16689 17.15995 0.065243 -0.070362 0.031580 5.22980 9.16329 13.34776 0.082156 -0.034543 0.150226 5.54712 5.11719 17.15995 0.065243 -0.070362 0.031580 1.62456 4.21299 13.34776 0.082156 -0.034543 0.150226 1.15879 4.89723 15.72073 -0.000746 0.085530 -0.047669 5.93007 5.13759 14.03469 -0.066460 -0.095292 -0.064840 4.76402 9.84753 15.72073 -0.000746 0.085530 -0.047669 2.32483 0.18730 14.03469 -0.066460 -0.095292 -0.064840 1.72427 5.88463 16.74293 0.022684 0.026284 0.059024 5.20364 3.86318 13.30765 0.068749 0.037134 0.031523 5.32951 0.93434 16.74293 0.022684 0.026284 0.059024 1.59840 8.81348 13.30765 0.068749 0.037134 0.031523 1.63718 7.89091 15.73906 0.010218 -0.004925 -0.022954 6.36569 2.03535 14.01718 0.013322 -0.053524 0.063966 5.24241 2.94062 15.73906 0.010218 -0.004925 -0.022954 2.76046 6.98564 14.01718 0.013322 -0.053524 0.063966 0.36490 7.10559 15.33525 -0.001420 -0.056192 -0.069157 0.60166 2.38554 14.58199 0.035121 0.012619 0.034503 3.97014 2.15530 15.33525 -0.001420 -0.056192 -0.069157 4.20690 7.33584 14.58199 0.035121 0.012619 0.034503 0.98113 1.19852 19.96296 0.012573 0.018416 -0.007814 0.90857 6.92871 21.49899 0.003649 0.014367 0.005654 4.58636 6.14881 19.96296 0.012573 0.018416 -0.007814 4.51381 1.97841 21.49899 0.003649 0.014367 0.005654 1.90907 0.03055 20.55943 0.022314 0.017538 -0.004960 1.83932 8.13215 21.51745 0.023519 0.020758 -0.021975 5.51431 4.98084 20.55943 0.022314 0.017538 -0.004960 5.44455 3.18186 21.51745 0.023519 0.020758 -0.021975 0.73693 4.98311 20.37283 -0.026628 -0.024439 0.027622 0.77139 3.26799 21.52290 0.001852 -0.012423 -0.003373 4.34217 0.03281 20.37283 -0.026628 -0.024439 0.027622 4.37663 8.21829 21.52290 0.001852 -0.012423 -0.003373 1.71854 6.09431 19.74786 0.017278 0.062594 -0.021584 1.66185 2.04781 21.79456 -0.012527 -0.016794 -0.013563 5.32378 1.14401 19.74786 0.017278 0.062594 -0.021584 5.26709 6.99811 21.79456 -0.012527 -0.016794 -0.013563 2.45740 6.17661 22.98197 -0.048183 0.046276 0.023779 2.39184 3.20783 18.86781 -0.045287 -0.001442 0.007517 6.06264 1.22632 22.98197 -0.048183 0.046276 0.023779 5.99707 8.15812 18.86781 -0.045287 -0.001442 0.007517 5.95112 9.74055 23.68209 0.054400 0.004519 -0.044584 0.38850 8.09341 18.84524 0.052350 -0.008158 -0.015290 2.34589 4.79026 23.68209 0.054400 0.004519 -0.044584 3.99374 3.14312 18.84524 0.052350 -0.008158 -0.015290 ----------------------------------------------------------------------------------- total drift: 0.006919 -0.001319 -0.005365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1618189850 eV energy without entropy= -505.1618189850 energy(sigma->0) = -505.16181898 d Force = 0.7273946E-02[ 0.592E-02, 0.862E-02] d Energy = 0.7277799E-02-0.385E-05 d Force = 0.1315659E+02[ 0.132E+02, 0.131E+02] d Ewald = 0.1315660E+02-0.830E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007278 1 .order -0.007274 -0.008624 -0.005924 (g-gl).g = 0.594E-01 g.g = 0.560E-01 gl.gl = 0.460E-01 g(Force) = 0.560E-01 g(Stress)= 0.000E+00 ortho = 0.676E-03 gamma = 1.29186 trial = 0.15164 opt step = 0.48425 (harmonic = 0.48425) maximal distance =0.02873801 next E = -505.168312 (d E = -0.01377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2933052E-02 (-0.7187371E+00) number of electron 319.9999989 magnetization augmentation part 24.2924263 magnetization free energy = -0.499713617002E+03 energy without entropy= -0.499713617002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1224739E-01 (-0.1361312E-01) number of electron 319.9999989 magnetization augmentation part 24.2938171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 0.9938 free energy = -0.499725864390E+03 energy without entropy= -0.499725864390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1009889E-02 (-0.2308804E-03) number of electron 319.9999989 magnetization augmentation part 24.2935223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 0.9700 2.0855 free energy = -0.499724854502E+03 energy without entropy= -0.499724854502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1758116E-03 (-0.2588221E-03) number of electron 319.9999989 magnetization augmentation part 24.2934911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 2.2561 0.9496 0.9496 free energy = -0.499724678690E+03 energy without entropy= -0.499724678690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7470881E-05 (-0.4796250E-04) number of electron 319.9999989 magnetization augmentation part 24.2937218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.3544 1.0889 1.0889 0.8053 free energy = -0.499724671219E+03 energy without entropy= -0.499724671219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2047949E-05 (-0.9647250E-05) number of electron 319.9999989 magnetization augmentation part 24.2937218 magnetization free energy = -0.499724673267E+03 energy without entropy= -0.499724673267E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5989 2 -41.5989 3 -44.6338 4 -44.6338 5-100.0045 6 -96.5414 7-100.0045 8 -96.5414 9 -79.7373 10 -76.0434 11 -79.7373 12 -76.0434 13 -80.0933 14 -76.0357 15 -80.0933 16 -76.0357 17 -79.3348 18 -76.5406 19 -79.3348 20 -76.5406 21 -79.7355 22 -76.3791 23 -79.7355 24 -76.3791 25 -78.5281 26 -76.8211 27 -78.5281 28 -76.8211 29 -78.3108 30 -76.8949 31 -78.3108 32 -76.8949 33 -77.6518 34 -77.3649 35 -77.6518 36 -77.3649 37 -80.7101 38 -80.6374 39 -80.7101 40 -80.6374 41 -80.6891 42 -80.5492 43 -80.6891 44 -80.5492 45 -81.3390 46 -79.8782 47 -81.3390 48 -79.8782 49 -42.5143 50 -39.8034 51 -42.5143 52 -39.8034 53 -42.2081 54 -39.7229 55 -42.2081 56 -39.7229 57 -41.6037 58 -40.1941 59 -41.6037 60 -40.1941 61 -42.1762 62 -40.2054 63 -42.1762 64 -40.2054 65 -41.5830 66 -39.9719 67 -41.5830 68 -39.9719 69 -40.3109 70 -40.9900 71 -40.3109 72 -40.9900 73 -43.6088 74 -44.1151 75 -43.6088 76 -44.1151 77 -44.0868 78 -44.0062 79 -44.0868 80 -44.0062 81 -44.1718 82 -43.9102 83 -44.1718 84 -43.9102 85 -43.4878 86 -44.0851 87 -43.4878 88 -44.0851 89 -45.0808 90 -43.2694 91 -45.0808 92 -43.2694 93 -45.1543 94 -43.2015 95 -45.1543 96 -43.2015 E-fermi : -2.1366 XC(G=0): -4.2192 alpha+bet : -3.1374 Fermi energy: -2.1365895234 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4640 2.00000 2 -28.4451 2.00000 3 -26.0632 2.00000 4 -26.0419 2.00000 5 -25.6399 2.00000 6 -25.5660 2.00000 7 -25.4627 2.00000 8 -25.3906 2.00000 9 -25.3818 2.00000 10 -25.1472 2.00000 11 -25.0430 2.00000 12 -25.0042 2.00000 13 -24.9892 2.00000 14 -24.9797 2.00000 15 -24.5739 2.00000 16 -24.5692 2.00000 17 -24.3441 2.00000 18 -24.3047 2.00000 19 -24.2784 2.00000 20 -24.2652 2.00000 21 -24.0482 2.00000 22 -23.9684 2.00000 23 -23.2755 2.00000 24 -23.2496 2.00000 25 -23.0420 2.00000 26 -23.0403 2.00000 27 -22.3432 2.00000 28 -22.3293 2.00000 29 -21.9518 2.00000 30 -21.9486 2.00000 31 -21.6574 2.00000 32 -21.5813 2.00000 33 -21.4794 2.00000 34 -21.4239 2.00000 35 -20.9534 2.00000 36 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2.00000 87 -8.7853 2.00000 88 -8.6236 2.00000 89 -8.5590 2.00000 90 -8.5110 2.00000 91 -8.4562 2.00000 92 -8.3962 2.00000 93 -8.3943 2.00000 94 -8.3025 2.00000 95 -8.2582 2.00000 96 -8.2579 2.00000 97 -8.1588 2.00000 98 -8.0787 2.00000 99 -7.9594 2.00000 100 -7.9122 2.00000 101 -7.9084 2.00000 102 -7.8675 2.00000 103 -7.8521 2.00000 104 -7.8209 2.00000 105 -7.7854 2.00000 106 -7.7578 2.00000 107 -7.7120 2.00000 108 -7.6821 2.00000 109 -7.6791 2.00000 110 -7.6281 2.00000 111 -7.5260 2.00000 112 -7.4709 2.00000 113 -7.4681 2.00000 114 -7.4262 2.00000 115 -7.4077 2.00000 116 -7.2539 2.00000 117 -7.1035 2.00000 118 -6.9573 2.00000 119 -6.9557 2.00000 120 -6.7664 2.00000 121 -6.7275 2.00000 122 -6.6974 2.00000 123 -6.6858 2.00000 124 -6.6182 2.00000 125 -6.4913 2.00000 126 -6.3383 2.00000 127 -6.2251 2.00000 128 -6.1949 2.00000 129 -6.1496 2.00000 130 -6.0991 2.00000 131 -6.0021 2.00000 132 -5.9295 2.00000 133 -5.3947 2.00000 134 -5.3906 2.00000 135 -5.3484 2.00000 136 -5.2754 2.00000 137 -5.1740 2.00000 138 -5.1436 2.00000 139 -5.0391 2.00000 140 -4.7968 2.00000 141 -4.7277 2.00000 142 -4.7256 2.00000 143 -4.5735 2.00000 144 -4.5425 2.00000 145 -4.4124 2.00000 146 -4.3473 2.00000 147 -4.2821 2.00000 148 -4.2760 2.00000 149 -4.2405 2.00000 150 -4.1458 2.00000 151 -4.0975 2.00000 152 -4.0471 2.00000 153 -3.7526 2.00000 154 -3.6687 2.00000 155 -2.8123 2.00000 156 -2.7920 2.00000 157 -2.7370 2.00000 158 -2.6408 2.00000 159 -2.4542 2.00000 160 -2.4467 2.00000 161 -1.2387 0.00000 162 0.1003 0.00000 163 0.2456 0.00000 164 0.6799 0.00000 165 1.2484 0.00000 166 1.4535 0.00000 167 1.9340 0.00000 168 1.9973 0.00000 169 2.0585 0.00000 170 2.1695 0.00000 171 2.2313 0.00000 172 2.3936 0.00000 173 2.5494 0.00000 174 2.5856 0.00000 175 2.7295 0.00000 176 2.8658 0.00000 177 2.9803 0.00000 178 2.9817 0.00000 179 3.0632 0.00000 180 3.1564 0.00000 181 3.1671 0.00000 182 3.2602 0.00000 183 3.3916 0.00000 184 3.4561 0.00000 185 3.4857 0.00000 186 3.6695 0.00000 187 3.7254 0.00000 188 3.8029 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0.186E+03 0.352E+01 -.745E+01 0.785E+00 -.467E-03 0.305E-03 0.118E-02 0.395E+02 0.130E+02 -.407E+01 -.461E+02 -.148E+02 0.850E-01 0.666E+01 0.181E+01 0.398E+01 0.393E-03 0.230E-03 -.117E-02 0.448E+02 0.411E+02 -.244E+03 -.493E+02 -.457E+02 0.249E+03 0.452E+01 0.461E+01 -.541E+01 0.439E-03 -.193E-03 0.714E-03 -.333E+02 0.173E+02 -.485E+01 0.396E+02 -.196E+02 0.684E+00 -.629E+01 0.231E+01 0.416E+01 -.124E-03 -.106E-03 -.129E-02 0.448E+02 0.411E+02 -.244E+03 -.493E+02 -.457E+02 0.249E+03 0.452E+01 0.461E+01 -.541E+01 0.438E-03 -.193E-03 0.714E-03 -.333E+02 0.173E+02 -.485E+01 0.396E+02 -.196E+02 0.684E+00 -.629E+01 0.231E+01 0.416E+01 -.124E-03 -.106E-03 -.129E-02 ----------------------------------------------------------------------------------------------- -.338E+02 0.961E+01 0.194E+03 0.945E-12 0.128E-12 0.770E-12 0.339E+02 -.960E+01 -.194E+03 -.757E-01 -.206E-01 0.940E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.16984 9.71454 15.17641 -0.077422 -0.044608 -0.041313 3.56461 4.76424 15.17641 -0.077422 -0.044608 -0.041313 6.73736 9.19447 21.20811 -0.051532 -0.027510 0.027437 3.13212 4.24417 21.20811 -0.051532 -0.027510 0.027437 3.15563 8.18876 19.01406 0.117952 0.108907 -0.002150 4.16505 1.31551 12.85888 0.054492 -0.127587 -0.048399 6.76086 3.23847 19.01406 0.117952 0.108907 -0.002150 0.55981 6.26581 12.85888 0.054492 -0.127587 -0.048399 0.79457 2.43308 18.88890 -0.019523 -0.032962 0.014684 6.65375 6.98731 12.24687 -0.014000 -0.017920 0.002413 4.39981 7.38338 18.88890 -0.019523 -0.032962 0.014684 3.04851 2.03702 12.24687 -0.014000 -0.017920 0.002413 3.10085 8.65670 20.51494 -0.074877 0.014403 0.056872 4.45488 0.02361 12.22995 -0.014755 0.067178 -0.070617 6.70609 3.70640 20.51494 -0.074877 0.014403 0.056872 0.84965 4.97391 12.22995 -0.014755 0.067178 -0.070617 3.18353 9.40173 18.22362 -0.056646 -0.025090 -0.013231 3.77830 0.99759 14.33892 -0.021847 0.035593 0.049160 6.78877 4.45144 18.22362 -0.056646 -0.025090 -0.013231 0.17307 5.94789 14.33892 -0.021847 0.035593 0.049160 1.97804 7.32458 18.76945 0.031089 0.012026 -0.011602 5.38286 2.19650 12.90436 -0.063778 -0.015656 0.025109 5.58327 2.37429 18.76945 0.031089 0.012026 -0.011602 1.77763 7.14679 12.90436 -0.063778 -0.015656 0.025109 1.16961 0.57687 16.71894 0.050277 -0.067612 0.073693 5.77070 8.63475 14.03516 0.070801 -0.089370 0.022242 4.77484 5.52716 16.71894 0.050277 -0.067612 0.073693 2.16547 3.68446 14.03516 0.070801 -0.089370 0.022242 1.85394 4.97574 16.41206 -0.105241 -0.009414 -0.063077 5.06095 4.65740 13.89297 0.082197 0.053579 -0.012282 5.45918 0.02544 16.41206 -0.105241 -0.009414 -0.063077 1.45571 9.60770 13.89297 0.082197 0.053579 -0.012282 0.69191 7.82903 15.99249 -0.034518 0.010693 0.036050 6.97931 1.92580 14.84236 0.088551 0.060183 -0.057318 4.29714 2.87873 15.99249 -0.034518 0.010693 0.036050 3.37408 6.87610 14.84236 0.088551 0.060183 -0.057318 1.11840 0.60272 20.76230 -0.050835 -0.023149 -0.026270 0.99028 7.81797 21.94053 0.010338 0.008867 0.017262 4.72363 5.55301 20.76230 -0.050835 -0.023149 -0.026270 4.59552 2.86768 21.94053 0.010338 0.008867 0.017262 1.54067 5.52824 20.57266 0.047863 -0.008703 -0.058330 1.61841 3.01741 21.99725 0.053883 -0.042654 -0.014111 5.14591 0.57795 20.57266 0.047863 -0.008703 -0.058330 5.22364 7.96770 21.99725 0.053883 -0.042654 -0.014111 2.89354 5.29856 23.06366 0.043945 0.101145 0.014078 3.20821 3.43995 19.36548 -0.012479 0.007720 -0.030195 6.49877 0.34826 23.06366 0.043945 0.101145 0.014078 6.81344 8.39024 19.36548 -0.012479 0.007720 -0.030195 1.08636 1.47960 17.06494 -0.012417 0.042962 -0.040580 6.17030 7.95350 13.39332 -0.011670 0.005300 0.003162 4.69159 6.42990 17.06494 -0.012417 0.042962 -0.040580 2.56506 3.00320 13.39332 -0.011670 0.005300 0.003162 1.94375 0.16752 17.16009 -0.062194 -0.002162 -0.032852 5.22600 9.15590 13.34613 0.001964 0.062192 0.051119 5.54899 5.11782 17.16009 -0.062194 -0.002162 -0.032852 1.62077 4.20561 13.34613 0.001964 0.062192 0.051119 1.15589 4.91697 15.70860 0.026510 0.096793 -0.008503 5.92672 5.13484 14.03579 -0.079333 -0.090762 -0.066127 4.76113 9.86727 15.70860 0.026510 0.096793 -0.008503 2.32148 0.18455 14.03579 -0.079333 -0.090762 -0.066127 1.72882 5.88342 16.75144 0.017161 0.001623 0.041679 5.19791 3.86167 13.31317 0.074486 0.024068 0.019210 5.33406 0.93313 16.75144 0.017161 0.001623 0.041679 1.59267 8.81197 13.31317 0.074486 0.024068 0.019210 1.63969 7.88421 15.73659 -0.011891 0.008529 -0.009636 6.36973 2.03396 14.01460 -0.017382 -0.048042 0.020595 5.24493 2.93391 15.73659 -0.011891 0.008529 -0.009636 2.76450 6.98426 14.01460 -0.017382 -0.048042 0.020595 0.36386 7.10399 15.33402 0.022904 -0.000376 -0.013357 0.60590 2.38143 14.58089 -0.032446 -0.009720 0.050692 3.96910 2.15370 15.33402 0.022904 -0.000376 -0.013357 4.21114 7.33173 14.58089 -0.032446 -0.009720 0.050692 0.98125 1.20050 19.95735 0.015537 0.012012 0.003303 0.91033 6.92978 21.49974 -0.002376 0.001237 0.001252 4.58648 6.15080 19.95735 0.015537 0.012012 0.003303 4.51556 1.97948 21.49974 -0.002376 0.001237 0.001252 1.90837 0.03224 20.55413 0.038334 0.010735 -0.003196 1.84189 8.13236 21.51961 0.010954 0.024496 -0.021647 5.51361 4.98253 20.55413 0.038334 0.010735 -0.003196 5.44712 3.18206 21.51961 0.010954 0.024496 -0.021647 0.73796 4.98209 20.37452 -0.025755 -0.024540 0.029445 0.77137 3.27342 21.53269 -0.009452 -0.011430 -0.023352 4.34319 0.03180 20.37452 -0.025755 -0.024540 0.029445 4.37660 8.22371 21.53269 -0.009452 -0.011430 -0.023352 1.71923 6.09574 19.74995 0.001233 0.015750 0.045172 1.66044 2.05069 21.79148 -0.011218 0.012160 -0.004243 5.32447 1.14544 19.74995 0.001233 0.015750 0.045172 5.26568 7.00098 21.79148 -0.011218 0.012160 -0.004243 2.45718 6.17019 22.98139 0.008381 -0.060962 0.038107 2.38900 3.20940 18.86775 -0.011457 0.003813 0.028415 6.06242 1.21990 22.98139 0.008381 -0.060962 0.038107 5.99424 8.15969 18.86775 -0.011457 0.003813 0.028415 5.95600 9.73700 23.68950 0.025851 -0.032594 -0.018386 0.38792 8.09498 18.84248 -0.009656 0.010856 0.019625 2.35077 4.78670 23.68950 0.025851 -0.032594 -0.018386 3.99316 3.14468 18.84248 -0.009656 0.010856 0.019625 ----------------------------------------------------------------------------------- total drift: -0.005293 -0.004539 0.005824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1683343695 eV energy without entropy= -505.1683343695 energy(sigma->0) = -505.16833437 d Force = 0.6539069E-02[ 0.848E-04, 0.130E-01] d Energy = 0.6515384E-02 0.237E-04 d Force = 0.2906674E+02[ 0.292E+02, 0.289E+02] d Ewald = 0.2906686E+02-0.120E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3956289E-02 (-0.7117086E-01) number of electron 319.9999992 magnetization augmentation part 24.2955458 magnetization free energy = -0.499728627508E+03 energy without entropy= -0.499728627508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1212351E-02 (-0.1371432E-02) number of electron 319.9999992 magnetization augmentation part 24.2951559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 1.0714 free energy = -0.499729839859E+03 energy without entropy= -0.499729839859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9631241E-04 (-0.2642150E-04) number of electron 319.9999992 magnetization augmentation part 24.2954109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 1.0357 1.9686 free energy = -0.499729743547E+03 energy without entropy= -0.499729743547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9301613E-05 (-0.1942752E-04) number of electron 319.9999992 magnetization augmentation part 24.2955515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.2650 1.0647 1.0647 free energy = -0.499729734245E+03 energy without entropy= -0.499729734245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3676658E-05 (-0.3544229E-05) number of electron 319.9999992 magnetization augmentation part 24.2955515 magnetization free energy = -0.499729737922E+03 energy without entropy= -0.499729737922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6070 2 -41.6070 3 -44.6298 4 -44.6298 5-100.0018 6 -96.5413 7-100.0018 8 -96.5413 9 -79.7371 10 -76.0338 11 -79.7371 12 -76.0338 13 -80.0910 14 -76.0479 15 -80.0910 16 -76.0479 17 -79.3382 18 -76.5433 19 -79.3382 20 -76.5433 21 -79.7238 22 -76.3784 23 -79.7238 24 -76.3784 25 -78.5259 26 -76.8326 27 -78.5259 28 -76.8326 29 -78.3106 30 -76.9078 31 -78.3106 32 -76.9078 33 -77.6514 34 -77.3682 35 -77.6514 36 -77.3682 37 -80.7038 38 -80.6319 39 -80.7038 40 -80.6319 41 -80.6841 42 -80.5477 43 -80.6841 44 -80.5477 45 -81.3389 46 -79.8719 47 -81.3389 48 -79.8719 49 -42.5104 50 -39.8230 51 -42.5104 52 -39.8230 53 -42.2129 54 -39.7398 55 -42.2129 56 -39.7398 57 -41.6087 58 -40.2282 59 -41.6087 60 -40.2282 61 -42.1704 62 -40.2145 63 -42.1704 64 -40.2145 65 -41.5769 66 -39.9818 67 -41.5769 68 -39.9818 69 -40.3023 70 -41.0049 71 -40.3023 72 -41.0049 73 -43.6015 74 -44.1093 75 -43.6015 76 -44.1093 77 -44.0774 78 -43.9967 79 -44.0774 80 -43.9967 81 -44.1622 82 -43.9054 83 -44.1622 84 -43.9054 85 -43.4822 86 -44.0857 87 -43.4822 88 -44.0857 89 -45.0866 90 -43.2645 91 -45.0866 92 -43.2645 93 -45.1516 94 -43.1934 95 -45.1516 96 -43.1934 E-fermi : -2.1321 XC(G=0): -4.2134 alpha+bet : -3.1374 Fermi energy: -2.1320802690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4592 2.00000 2 -28.4404 2.00000 3 -26.0641 2.00000 4 -26.0432 2.00000 5 -25.6343 2.00000 6 -25.5589 2.00000 7 -25.4561 2.00000 8 -25.3839 2.00000 9 -25.3766 2.00000 10 -25.1413 2.00000 11 -25.0377 2.00000 12 -25.0100 2.00000 13 -24.9856 2.00000 14 -24.9838 2.00000 15 -24.5680 2.00000 16 -24.5638 2.00000 17 -24.3330 2.00000 18 -24.2973 2.00000 19 -24.2791 2.00000 20 -24.2636 2.00000 21 -24.0454 2.00000 22 -23.9638 2.00000 23 -23.2738 2.00000 24 -23.2479 2.00000 25 -23.0422 2.00000 26 -23.0405 2.00000 27 -22.3389 2.00000 28 -22.3251 2.00000 29 -21.9610 2.00000 30 -21.9576 2.00000 31 -21.6703 2.00000 32 -21.5989 2.00000 33 -21.4994 2.00000 34 -21.4401 2.00000 35 -20.9586 2.00000 36 -20.7753 2.00000 37 -20.7434 2.00000 38 -20.6347 2.00000 39 -20.5693 2.00000 40 -20.5240 2.00000 41 -14.7340 2.00000 42 -14.3870 2.00000 43 -13.8947 2.00000 44 -13.8296 2.00000 45 -13.7467 2.00000 46 -13.6638 2.00000 47 -13.4183 2.00000 48 -13.1340 2.00000 49 -12.8419 2.00000 50 -12.7844 2.00000 51 -12.7754 2.00000 52 -12.7144 2.00000 53 -12.5562 2.00000 54 -12.5249 2.00000 55 -11.8912 2.00000 56 -11.8097 2.00000 57 -11.6993 2.00000 58 -11.6350 2.00000 59 -11.6228 2.00000 60 -11.2489 2.00000 61 -11.1464 2.00000 62 -11.0709 2.00000 63 -11.0619 2.00000 64 -11.0575 2.00000 65 -10.8188 2.00000 66 -10.6941 2.00000 67 -10.6513 2.00000 68 -10.5781 2.00000 69 -10.4492 2.00000 70 -10.4381 2.00000 71 -10.2959 2.00000 72 -10.2472 2.00000 73 -10.2427 2.00000 74 -10.1747 2.00000 75 -10.1522 2.00000 76 -9.9504 2.00000 77 -9.9167 2.00000 78 -9.8651 2.00000 79 -9.8327 2.00000 80 -9.7382 2.00000 81 -9.7079 2.00000 82 -9.5844 2.00000 83 -9.5373 2.00000 84 -9.4259 2.00000 85 -9.0697 2.00000 86 -9.0037 2.00000 87 -8.7800 2.00000 88 -8.6208 2.00000 89 -8.5618 2.00000 90 -8.5075 2.00000 91 -8.4532 2.00000 92 -8.3942 2.00000 93 -8.3941 2.00000 94 -8.3016 2.00000 95 -8.2576 2.00000 96 -8.2547 2.00000 97 -8.1544 2.00000 98 -8.0771 2.00000 99 -7.9561 2.00000 100 -7.9080 2.00000 101 -7.9054 2.00000 102 -7.8627 2.00000 103 -7.8480 2.00000 104 -7.8174 2.00000 105 -7.7801 2.00000 106 -7.7543 2.00000 107 -7.7128 2.00000 108 -7.6785 2.00000 109 -7.6758 2.00000 110 -7.6253 2.00000 111 -7.5265 2.00000 112 -7.4683 2.00000 113 -7.4654 2.00000 114 -7.4252 2.00000 115 -7.4037 2.00000 116 -7.2556 2.00000 117 -7.1100 2.00000 118 -6.9638 2.00000 119 -6.9606 2.00000 120 -6.7721 2.00000 121 -6.7266 2.00000 122 -6.7008 2.00000 123 -6.6841 2.00000 124 -6.6137 2.00000 125 -6.4914 2.00000 126 -6.3358 2.00000 127 -6.2319 2.00000 128 -6.1909 2.00000 129 -6.1517 2.00000 130 -6.0993 2.00000 131 -6.0002 2.00000 132 -5.9265 2.00000 133 -5.3956 2.00000 134 -5.3915 2.00000 135 -5.3499 2.00000 136 -5.2763 2.00000 137 -5.1733 2.00000 138 -5.1457 2.00000 139 -5.0406 2.00000 140 -4.8006 2.00000 141 -4.7319 2.00000 142 -4.7289 2.00000 143 -4.5761 2.00000 144 -4.5461 2.00000 145 -4.4188 2.00000 146 -4.3538 2.00000 147 -4.2848 2.00000 148 -4.2811 2.00000 149 -4.2458 2.00000 150 -4.1521 2.00000 151 -4.1018 2.00000 152 -4.0538 2.00000 153 -3.7627 2.00000 154 -3.6776 2.00000 155 -2.8147 2.00000 156 -2.7927 2.00000 157 -2.7397 2.00000 158 -2.6433 2.00000 159 -2.4560 2.00000 160 -2.4476 2.00000 161 -1.2367 0.00000 162 0.1017 0.00000 163 0.2474 0.00000 164 0.6807 0.00000 165 1.2512 0.00000 166 1.4550 0.00000 167 1.9350 0.00000 168 2.0009 0.00000 169 2.0594 0.00000 170 2.1681 0.00000 171 2.2337 0.00000 172 2.3936 0.00000 173 2.5509 0.00000 174 2.5871 0.00000 175 2.7328 0.00000 176 2.8669 0.00000 177 2.9798 0.00000 178 2.9820 0.00000 179 3.0646 0.00000 180 3.1582 0.00000 181 3.1700 0.00000 182 3.2660 0.00000 183 3.3904 0.00000 184 3.4597 0.00000 185 3.4873 0.00000 186 3.6754 0.00000 187 3.7297 0.00000 188 3.8038 0.00000 189 3.8853 0.00000 190 3.9405 0.00000 191 3.9639 0.00000 192 4.0755 0.00000 193 4.1198 0.00000 194 4.1867 0.00000 195 4.2716 0.00000 196 4.3003 0.00000 197 4.3409 0.00000 198 4.4942 0.00000 199 4.5175 0.00000 200 4.6586 0.00000 201 4.8844 0.00000 202 4.9833 0.00000 203 5.1083 0.00000 204 5.1183 0.00000 205 5.1382 0.00000 206 5.2331 0.00000 207 5.2901 0.00000 208 5.2973 0.00000 209 5.4027 0.00000 210 5.4364 0.00000 211 5.4377 0.00000 212 5.5284 0.00000 213 5.5631 0.00000 214 5.5918 0.00000 215 5.6312 0.00000 216 5.6601 0.00000 217 5.7400 0.00000 218 5.7543 0.00000 219 5.7888 0.00000 220 5.8374 0.00000 221 5.8956 0.00000 222 5.9620 0.00000 223 6.0245 0.00000 224 6.1457 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4524 2.00000 2 -28.4430 2.00000 3 -26.0577 2.00000 4 -26.0472 2.00000 5 -25.6224 2.00000 6 -25.5873 2.00000 7 -25.4349 2.00000 8 -25.4001 2.00000 9 -25.3268 2.00000 10 -25.2107 2.00000 11 -25.0294 2.00000 12 -25.0033 2.00000 13 -25.0030 2.00000 14 -24.9910 2.00000 15 -24.6234 2.00000 16 -24.6132 2.00000 17 -24.3684 2.00000 18 -24.3513 2.00000 19 -24.1588 2.00000 20 -24.1440 2.00000 21 -24.0273 2.00000 22 -23.9714 2.00000 23 -23.2679 2.00000 24 -23.2548 2.00000 25 -23.0423 2.00000 26 -23.0414 2.00000 27 -22.3330 2.00000 28 -22.3263 2.00000 29 -21.9861 2.00000 30 -21.9825 2.00000 31 -21.6449 2.00000 32 -21.5570 2.00000 33 -21.5246 2.00000 34 -21.4508 2.00000 35 -20.8892 2.00000 36 -20.7994 2.00000 37 -20.7265 2.00000 38 -20.6687 2.00000 39 -20.5642 2.00000 40 -20.5448 2.00000 41 -14.7096 2.00000 42 -14.5516 2.00000 43 -13.8829 2.00000 44 -13.8451 2.00000 45 -13.7500 2.00000 46 -13.7018 2.00000 47 -13.2956 2.00000 48 -13.1778 2.00000 49 -13.0386 2.00000 50 -13.0205 2.00000 51 -12.7389 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----------------------------------------------------------------------------------------------- -.348E+02 0.898E+01 0.194E+03 -.924E-13 0.124E-12 -.580E-11 0.348E+02 -.898E+01 -.194E+03 -.173E-01 -.509E-02 -.835E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.16857 9.71334 15.17652 -0.073760 -0.038588 -0.027787 3.56333 4.76305 15.17652 -0.073760 -0.038588 -0.027787 6.73736 9.19421 21.20885 -0.044129 -0.026116 0.017413 3.13212 4.24392 21.20885 -0.044129 -0.026116 0.017413 3.15625 8.18939 19.01386 0.069672 0.059345 0.014223 4.16609 1.31487 12.85799 0.002322 -0.041903 -0.033518 6.76149 3.23910 19.01386 0.069672 0.059345 0.014223 0.56086 6.26516 12.85799 0.002322 -0.041903 -0.033518 0.79466 2.43337 18.88775 -0.010926 -0.021222 0.017861 6.65475 6.98733 12.24597 -0.002122 -0.028420 0.008632 4.39989 7.38367 18.88775 -0.010926 -0.021222 0.017861 3.04951 2.03704 12.24597 -0.002122 -0.028420 0.008632 3.10078 8.65634 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15.33351 0.026670 0.016704 0.004477 0.60684 2.38009 14.58109 0.003504 0.014781 0.031814 3.96903 2.15321 15.33351 0.026670 0.016704 0.004477 4.21208 7.33038 14.58109 0.003504 0.014781 0.031814 0.98145 1.20123 19.95568 0.012727 0.008048 0.006825 0.91084 6.93012 21.49999 -0.002623 0.004599 0.003503 4.58669 6.15152 19.95568 0.012727 0.008048 0.006825 4.51607 1.97982 21.49999 -0.002623 0.004599 0.003503 1.90857 0.03286 20.55249 0.025106 0.017384 0.002686 1.84278 8.13268 21.52004 -0.000587 0.021856 -0.018804 5.51380 4.98316 20.55249 0.025106 0.017384 0.002686 5.44801 3.18238 21.52004 -0.000587 0.021856 -0.018804 0.73800 4.98153 20.37535 -0.007411 -0.009519 0.033216 0.77126 3.27494 21.53540 0.005970 -0.016075 -0.017243 4.34323 0.03123 20.37535 -0.007411 -0.009519 0.033216 4.37650 8.22524 21.53540 0.005970 -0.016075 -0.017243 1.71946 6.09633 19.75106 0.002731 0.018547 0.037613 1.65990 2.05169 21.79050 -0.007597 -0.005621 -0.005737 5.32469 1.14604 19.75106 0.002731 0.018547 0.037613 5.26513 7.00198 21.79050 -0.007597 -0.005621 -0.005737 2.45721 6.16761 22.98162 -0.003344 -0.034352 0.036236 2.38803 3.20991 18.86803 -0.007194 0.000979 0.026665 6.06244 1.21731 22.98162 -0.003344 -0.034352 0.036236 5.99326 8.16021 18.86803 -0.007194 0.000979 0.026665 5.95775 9.73558 23.69155 0.034764 -0.026719 -0.028772 0.38765 8.09557 18.84185 -0.016594 0.011197 0.022268 2.35252 4.78528 23.69155 0.034764 -0.026719 -0.028772 3.99288 3.14527 18.84185 -0.016594 0.011197 0.022268 ----------------------------------------------------------------------------------- total drift: 0.004666 -0.000363 -0.001691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1731062881 eV energy without entropy= -505.1731062881 energy(sigma->0) = -505.17310629 d Force = 0.4772143E-02[ 0.380E-02, 0.574E-02] d Energy = 0.4771919E-02 0.225E-06 d Force = 0.9588844E+01[ 0.961E+01, 0.957E+01] d Ewald = 0.9588847E+01-0.269E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004772 1 .order -0.004772 -0.005740 -0.003805 (g-gl).g = 0.258E-01 g.g = 0.262E-01 gl.gl = 0.560E-01 g(Force) = 0.262E-01 g(Stress)= 0.000E+00 ortho = 0.255E-03 gamma = 0.46156 trial = 0.21816 opt step = 0.64715 (harmonic = 0.64715) maximal distance =0.02074815 next E = -505.176847 (d E = -0.00851) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4672119E-04 (-0.2747744E+00) number of electron 319.9999998 magnetization augmentation part 24.2990387 magnetization free energy = -0.499729780966E+03 energy without entropy= -0.499729780966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4625529E-02 (-0.5254299E-02) number of electron 319.9999998 magnetization augmentation part 24.2985199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 1.0629 free energy = -0.499734406495E+03 energy without entropy= -0.499734406495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3993918E-03 (-0.1019920E-03) number of electron 319.9999998 magnetization augmentation part 24.2988416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 1.0355 1.9573 free energy = -0.499734007103E+03 energy without entropy= -0.499734007103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6011590E-04 (-0.7608800E-04) number of electron 319.9999998 magnetization augmentation part 24.2990684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.2631 1.0612 1.0612 free energy = -0.499733946987E+03 energy without entropy= -0.499733946987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2138011E-05 (-0.1378760E-04) number of electron 319.9999998 magnetization augmentation part 24.2990735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 2.4184 1.1441 1.1441 0.8149 free energy = -0.499733949125E+03 energy without entropy= -0.499733949125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2948575E-05 (-0.2053567E-05) number of electron 319.9999998 magnetization augmentation part 24.2990735 magnetization free energy = -0.499733952074E+03 energy without entropy= -0.499733952074E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6217 4 -44.6217 5 -99.9966 6 -96.5411 7 -99.9966 8 -96.5411 9 -79.7368 10 -76.0148 11 -79.7368 12 -76.0148 13 -80.0856 14 -76.0705 15 -80.0856 16 -76.0705 17 -79.3444 18 -76.5451 19 -79.3444 20 -76.5451 21 -79.7018 22 -76.3791 23 -79.7018 24 -76.3791 25 -78.5213 26 -76.8535 27 -78.5213 28 -76.8535 29 -78.3062 30 -76.9330 31 -78.3062 32 -76.9330 33 -77.6488 34 -77.3724 35 -77.6488 36 -77.3724 37 -80.6894 38 -80.6210 39 -80.6894 40 -80.6210 41 -80.6751 42 -80.5470 43 -80.6751 44 -80.5470 45 -81.3384 46 -79.8588 47 -81.3384 48 -79.8588 49 -42.4998 50 -39.8614 51 -42.4998 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1.14722 19.75323 0.005852 0.023919 0.022883 5.26406 7.00394 21.78857 -0.000474 -0.038377 -0.008578 2.45725 6.16252 22.98206 -0.025985 0.017085 0.032409 2.38610 3.21092 18.86857 0.001697 -0.004363 0.022729 6.06248 1.21223 22.98206 -0.025985 0.017085 0.032409 5.99134 8.16122 18.86857 0.001697 -0.004363 0.022729 5.96119 9.73279 23.69557 0.052565 -0.014916 -0.049761 0.38710 8.09672 18.84062 -0.030086 0.011912 0.027027 2.35596 4.78249 23.69557 0.052565 -0.014916 -0.049761 3.99234 3.14643 18.84062 -0.030086 0.011912 0.027027 ----------------------------------------------------------------------------------- total drift: -0.001247 -0.002247 0.005048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1767802587 eV energy without entropy= -505.1767802587 energy(sigma->0) = -505.17678026 d Force = 0.3672781E-02[-0.136E-03, 0.748E-02] d Energy = 0.3673971E-02-0.119E-05 d Force = 0.1895166E+02[ 0.190E+02, 0.189E+02] d Ewald = 0.1895169E+02-0.256E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4016951E-02 (-0.9575298E-01) number of electron 320.0000001 magnetization augmentation part 24.2992030 magnetization free energy = -0.499737966076E+03 energy without entropy= -0.499737966076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1613175E-02 (-0.1789589E-02) number of electron 320.0000001 magnetization augmentation part 24.2995012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 1.0636 free energy = -0.499739579251E+03 energy without entropy= -0.499739579251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1180834E-03 (-0.3600245E-04) number of electron 320.0000001 magnetization augmentation part 24.2993708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 1.0184 2.0014 free energy = -0.499739461167E+03 energy without entropy= -0.499739461167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1828737E-04 (-0.2474633E-04) number of electron 320.0000001 magnetization augmentation part 24.2994167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.2332 0.9816 0.9816 free energy = -0.499739442880E+03 energy without entropy= -0.499739442880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2686742E-05 (-0.4552330E-05) number of electron 320.0000001 magnetization augmentation part 24.2994167 magnetization free energy = -0.499739445567E+03 energy without entropy= -0.499739445567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6252 2 -41.6252 3 -44.6175 4 -44.6175 5 -99.9886 6 -96.5476 7 -99.9886 8 -96.5476 9 -79.7313 10 -76.0320 11 -79.7313 12 -76.0320 13 -80.0781 14 -76.0677 15 -80.0781 16 -76.0677 17 -79.3336 18 -76.5512 19 -79.3336 20 -76.5512 21 -79.6934 22 -76.3850 23 -79.6934 24 -76.3850 25 -78.5129 26 -76.8609 27 -78.5129 28 -76.8609 29 -78.2997 30 -76.9416 31 -78.2997 32 -76.9416 33 -77.6478 34 -77.3686 35 -77.6478 36 -77.3686 37 -80.6808 38 -80.6159 39 -80.6808 40 -80.6159 41 -80.6716 42 -80.5479 43 -80.6716 44 -80.5479 45 -81.3377 46 -79.8520 47 -81.3377 48 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-.196E+02 0.629E+00 -.629E+01 0.230E+01 0.416E+01 -.135E-03 -.416E-04 -.769E-03 ----------------------------------------------------------------------------------------------- -.381E+02 0.757E+01 0.194E+03 0.782E-13 0.533E-13 0.377E-11 0.382E+02 -.755E+01 -.194E+03 -.158E-01 -.206E-01 -.136E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.16396 9.70938 15.17682 -0.057066 -0.018169 0.014877 3.55872 4.75909 15.17682 -0.057066 -0.018169 0.014877 6.73707 9.19319 21.21108 -0.017189 -0.019068 -0.014565 3.13183 4.24290 21.21108 -0.017189 -0.019068 -0.014565 3.15792 8.19092 19.01372 -0.031673 -0.008541 0.034592 4.16825 1.31422 12.85525 -0.041323 0.030305 0.009736 6.76315 3.24063 19.01372 -0.031673 -0.008541 0.034592 0.56301 6.26452 12.85525 -0.041323 0.030305 0.009736 0.79498 2.43430 18.88446 0.015090 0.016499 0.032306 6.65801 6.98691 12.24338 -0.035923 -0.012461 -0.005363 4.40021 7.38460 18.88446 0.015090 0.016499 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0.001685 -0.044157 -0.008164 5.32544 1.14812 19.75469 0.003922 0.021095 0.013246 5.26345 7.00465 21.78740 0.001685 -0.044157 -0.008164 2.45701 6.15985 22.98265 -0.031147 0.031437 0.031380 2.38504 3.21145 18.86912 0.000742 -0.009556 0.016280 6.06224 1.20955 22.98265 -0.031147 0.031437 0.031380 5.99027 8.16174 18.86912 0.000742 -0.009556 0.016280 5.96367 9.73107 23.69732 0.048751 -0.020633 -0.044472 0.38648 8.09749 18.84020 -0.025261 0.008143 0.018597 2.35843 4.78077 23.69732 0.048751 -0.020633 -0.044472 3.99172 3.14720 18.84020 -0.025261 0.008143 0.018597 ----------------------------------------------------------------------------------- total drift: 0.001354 0.000498 0.000729 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1821943777 eV energy without entropy= -505.1821943777 energy(sigma->0) = -505.18219438 d Force = 0.5418555E-02[ 0.462E-02, 0.621E-02] d Energy = 0.5414119E-02 0.444E-05 d Force = 0.1142958E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1142959E+02-0.994E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005414 1 .order -0.005419 -0.006214 -0.004623 (g-gl).g = 0.295E-01 g.g = 0.294E-01 gl.gl = 0.262E-01 g(Force) = 0.294E-01 g(Stress)= 0.000E+00 ortho =-0.317E-03 gamma = 1.12619 trial = 0.21396 opt step = 0.83528 (harmonic = 0.83528) maximal distance =0.03439527 next E = -505.188911 (d E = -0.01213) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5775962E-02 (-0.8051998E+00) number of electron 320.0000004 magnetization augmentation part 24.2994215 magnetization free energy = -0.499733666918E+03 energy without entropy= -0.499733666918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1353221E-01 (-0.1498701E-01) number of electron 320.0000004 magnetization augmentation part 24.3013128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 1.0647 free energy = -0.499747199132E+03 energy without entropy= -0.499747199132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1018241E-02 (-0.2995153E-03) number of electron 320.0000004 magnetization augmentation part 24.3001463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 1.0153 2.0197 free energy = -0.499746180891E+03 energy without entropy= -0.499746180891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1830382E-03 (-0.2112562E-03) number of electron 320.0000004 magnetization augmentation part 24.3000562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 2.2346 0.9696 0.9696 free energy = -0.499745997853E+03 energy without entropy= -0.499745997853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4888465E-05 (-0.3797224E-04) number of electron 320.0000004 magnetization augmentation part 24.3000598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.3853 1.0934 1.0934 0.8208 free energy = -0.499746002742E+03 energy without entropy= -0.499746002742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9749347E-06 (-0.8337467E-05) number of electron 320.0000004 magnetization augmentation part 24.3000598 magnetization free energy = -0.499746003717E+03 energy without entropy= -0.499746003717E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6306 2 -41.6306 3 -44.6090 4 -44.6090 5 -99.9676 6 -96.5628 7 -99.9676 8 -96.5628 9 -79.7192 10 -76.0750 11 -79.7192 12 -76.0750 13 -80.0599 14 -76.0613 15 -80.0599 16 -76.0613 17 -79.3049 18 -76.5647 19 -79.3049 20 -76.5647 21 -79.6701 22 -76.3993 23 -79.6701 24 -76.3993 25 -78.4878 26 -76.8794 27 -78.4878 28 -76.8794 29 -78.2726 30 -76.9650 31 -78.2726 32 -76.9650 33 -77.6428 34 -77.3521 35 -77.6428 36 -77.3521 37 -80.6552 38 -80.6044 39 -80.6552 40 -80.6044 41 -80.6648 42 -80.5563 43 -80.6648 44 -80.5563 45 -81.3393 46 -79.8341 47 -81.3393 48 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-.198E+02 0.516E+00 -.632E+01 0.230E+01 0.417E+01 -.155E-03 -.396E-04 -.121E-02 ----------------------------------------------------------------------------------------------- -.427E+02 0.697E+01 0.194E+03 -.782E-13 -.924E-13 0.152E-11 0.428E+02 -.694E+01 -.193E+03 -.552E-01 -.217E-01 -.240E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.15786 9.70473 15.17711 -0.030068 0.008179 0.060750 3.55262 4.75443 15.17711 -0.030068 0.008179 0.060750 6.73619 9.19168 21.21336 0.018304 -0.006763 -0.049699 3.13096 4.24138 21.21336 0.018304 -0.006763 -0.049699 3.15917 8.19178 19.01446 -0.050154 0.079617 -0.003140 4.16855 1.31602 12.85237 0.136989 -0.255756 0.041643 6.76440 3.24148 19.01446 -0.050154 0.079617 -0.003140 0.56332 6.26632 12.85237 0.136989 -0.255756 0.041643 0.79541 2.43533 18.88149 0.042011 0.057347 0.058192 6.66176 6.98555 12.24103 -0.198405 0.093050 -0.079254 4.40064 7.38563 18.88149 0.042011 0.057347 0.058192 3.05653 2.03526 12.24103 -0.198405 0.093050 -0.079254 3.09874 8.65522 20.51965 0.024902 0.030144 -0.030207 4.45984 0.02535 12.21892 -0.009011 0.080183 0.053509 6.70398 3.70492 20.51965 0.024902 0.030144 -0.030207 0.85461 4.97565 12.21892 -0.009011 0.080183 0.053509 3.17387 9.40495 18.22363 0.035178 -0.046073 0.063095 3.77701 1.00217 14.33588 -0.000969 -0.050246 -0.022774 6.77910 4.45465 18.22363 0.035178 -0.046073 0.063095 0.17177 5.95247 14.33588 -0.000969 -0.050246 -0.022774 1.98412 7.32359 18.77057 -0.022004 -0.009710 0.014125 5.38349 2.19630 12.90546 0.012995 0.018890 0.005123 5.58936 2.37329 18.77057 -0.022004 -0.009710 0.014125 1.77826 7.14660 12.90546 0.012995 0.018890 0.005123 1.15498 0.57254 16.74306 -0.135069 0.034486 -0.053567 5.76221 8.62266 14.03698 0.014916 -0.001457 -0.000831 4.76022 5.52284 16.74306 -0.135069 0.034486 -0.053567 2.15698 3.67236 14.03698 0.014916 -0.001457 -0.000831 1.83471 4.98236 16.39705 -0.009275 -0.072347 -0.076296 5.05227 4.65516 13.90067 -0.007430 0.054848 -0.021215 5.43994 0.03206 16.39705 -0.009275 -0.072347 -0.076296 1.44703 9.60546 13.90067 -0.007430 0.054848 -0.021215 0.69461 7.82561 15.99483 -0.048072 -0.036385 -0.055706 6.98693 1.92342 14.83399 -0.015098 -0.067657 0.073379 4.29985 2.87532 15.99483 -0.048072 -0.036385 -0.055706 3.38170 6.87371 14.83399 -0.015098 -0.067657 0.073379 1.11617 0.60537 20.74948 -0.004688 -0.030646 0.003955 0.99431 7.82152 21.94231 0.004167 -0.023966 0.005959 4.72140 5.55566 20.74948 -0.004688 -0.030646 0.003955 4.59954 2.87123 21.94231 0.004167 -0.023966 0.005959 1.54315 5.52614 20.57558 0.031847 -0.023742 0.024200 1.62360 3.01920 22.00509 -0.026220 -0.021212 -0.038730 5.14839 0.57585 20.57558 0.031847 -0.023742 0.024200 5.22884 7.96949 22.00509 -0.026220 -0.021212 -0.038730 2.90124 5.28842 23.07077 0.084160 0.001581 0.030131 3.20505 3.44285 19.36166 -0.003734 0.037223 0.064707 6.50647 0.33813 23.07077 0.084160 0.001581 0.030131 6.81028 8.39315 19.36166 -0.003734 0.037223 0.064707 1.09824 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0.030100 2.77086 6.97663 14.00906 0.013211 -0.001059 -0.016516 0.36471 7.10244 15.33187 0.007589 0.034835 0.038371 0.61583 2.37421 14.58211 0.034405 0.058187 -0.018463 3.96995 2.15215 15.33187 0.007589 0.034835 0.038371 4.22107 7.32450 14.58211 0.034405 0.058187 -0.018463 0.98301 1.20582 19.94573 -0.007991 -0.007439 0.004051 0.91390 6.93269 21.50181 0.000486 0.025962 0.018158 4.58825 6.15612 19.94573 -0.007991 -0.007439 0.004051 4.51914 1.98240 21.50181 0.000486 0.025962 0.018158 1.90980 0.03798 20.54274 -0.012903 0.020871 0.019460 1.84745 8.13536 21.52218 -0.010478 0.024250 -0.030143 5.51503 4.98828 20.54274 -0.012903 0.020871 0.019460 5.45269 3.18507 21.52218 -0.010478 0.024250 -0.030143 0.73940 4.97879 20.38214 -0.012997 0.008998 0.005102 0.77212 3.28348 21.55226 0.014593 -0.019763 -0.023851 4.34464 0.02849 20.38214 -0.012997 0.008998 0.005102 4.37736 8.23377 21.55226 0.014593 -0.019763 -0.023851 1.72109 6.10105 19.75893 -0.001385 0.013358 -0.015294 1.65645 2.05641 21.78400 0.007655 -0.058112 -0.006766 5.32633 1.15076 19.75893 -0.001385 0.013358 -0.015294 5.26169 7.00670 21.78400 0.007655 -0.058112 -0.006766 2.45630 6.15207 22.98435 -0.045478 0.071434 0.028651 2.38195 3.21297 18.87069 -0.001744 -0.024369 -0.003163 6.06153 1.20177 22.98435 -0.045478 0.071434 0.028651 5.98719 8.16326 18.87069 -0.001744 -0.024369 -0.003163 5.97085 9.72607 23.70240 0.038823 -0.036472 -0.029707 0.38469 8.09973 18.83900 -0.010524 -0.002863 -0.006957 2.36562 4.77577 23.70240 0.038823 -0.036472 -0.029707 3.98993 3.14944 18.83900 -0.010524 -0.002863 -0.006957 ----------------------------------------------------------------------------------- total drift: -0.000561 0.001271 0.001574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1886310145 eV energy without entropy= -505.1886310145 energy(sigma->0) = -505.18863101 d Force = 0.6456342E-02[-0.511E-03, 0.134E-01] d Energy = 0.6436637E-02 0.197E-04 d Force = 0.3341996E+02[ 0.336E+02, 0.332E+02] d Ewald = 0.3342025E+02-0.283E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3535992E-02 (-0.1430917E+00) number of electron 320.0000003 magnetization augmentation part 24.2958700 magnetization free energy = -0.499749538733E+03 energy without entropy= -0.499749538733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2373847E-02 (-0.2678047E-02) number of electron 320.0000003 magnetization augmentation part 24.2970533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 1.1032 free energy = -0.499751912580E+03 energy without entropy= -0.499751912580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1976762E-03 (-0.5430552E-04) number of electron 320.0000003 magnetization augmentation part 24.2965853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 1.0272 2.0086 free energy = -0.499751714904E+03 energy without entropy= -0.499751714904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3121823E-04 (-0.3295867E-04) number of electron 320.0000003 magnetization augmentation part 24.2965510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 2.3152 1.0057 1.0057 free energy = -0.499751683685E+03 energy without entropy= -0.499751683685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4457033E-05 (-0.6271364E-05) number of electron 320.0000003 magnetization augmentation part 24.2965510 magnetization free energy = -0.499751688142E+03 energy without entropy= -0.499751688142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6029 4 -44.6029 5 -99.9599 6 -96.5733 7 -99.9599 8 -96.5733 9 -79.7047 10 -76.0630 11 -79.7047 12 -76.0630 13 -80.0517 14 -76.0868 15 -80.0517 16 -76.0868 17 -79.3042 18 -76.5793 19 -79.3042 20 -76.5793 21 -79.6631 22 -76.4102 23 -79.6631 24 -76.4102 25 -78.4800 26 -76.8861 27 -78.4800 28 -76.8861 29 -78.2647 30 -76.9654 31 -78.2647 32 -76.9654 33 -77.6499 34 -77.3444 35 -77.6499 36 -77.3444 37 -80.6459 38 -80.6001 39 -80.6459 40 -80.6001 41 -80.6586 42 -80.5565 43 -80.6586 44 -80.5565 45 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-.484E+02 -.458E+02 0.249E+03 0.445E+01 0.461E+01 -.546E+01 0.311E-03 -.461E-04 0.616E-03 -.338E+02 0.175E+02 -.466E+01 0.401E+02 -.199E+02 0.453E+00 -.632E+01 0.230E+01 0.418E+01 -.120E-03 -.517E-04 -.115E-02 ----------------------------------------------------------------------------------------------- -.438E+02 0.602E+01 0.193E+03 -.853E-13 0.135E-12 0.608E-11 0.438E+02 -.600E+01 -.193E+03 -.429E-01 -.254E-01 -.152E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.15507 9.70291 15.17783 -0.014085 0.016677 0.066660 3.54983 4.75261 15.17783 -0.014085 0.016677 0.066660 6.73602 9.19099 21.21379 0.028679 0.000099 -0.055413 3.13079 4.24070 21.21379 0.028679 0.000099 -0.055413 3.15918 8.19292 19.01473 -0.018670 0.024970 0.019677 4.17004 1.31421 12.85161 0.002078 -0.088502 0.009365 6.76441 3.24263 19.01473 -0.018670 0.024970 0.019677 0.56481 6.26451 12.85161 0.002078 -0.088502 0.009365 0.79600 2.43632 18.88085 0.026483 0.083174 0.065871 6.66132 6.98593 12.23928 -0.097508 0.023620 -0.015154 4.40123 7.38662 18.88085 0.026483 0.083174 0.065871 3.05609 2.03563 12.23928 -0.097508 0.023620 -0.015154 3.09842 8.65539 20.52030 0.032453 0.035353 -0.036173 4.46084 0.02587 12.21681 0.010197 0.019364 0.044009 6.70365 3.70509 20.52030 0.032453 0.035353 -0.036173 0.85560 4.97617 12.21681 0.010197 0.019364 0.044009 3.17236 9.40522 18.22411 0.041754 -0.006390 0.043826 3.77678 1.00253 14.33547 0.005427 -0.080163 -0.043813 6.77760 4.45492 18.22411 0.041754 -0.006390 0.043826 0.17155 5.95282 14.33547 0.005427 -0.080163 -0.043813 1.98544 7.32366 18.77093 -0.048824 -0.022426 0.015877 5.38363 2.19642 12.90582 0.018906 0.003568 0.002713 5.59068 2.37336 18.77093 -0.048824 -0.022426 0.015877 1.77839 7.14671 12.90582 0.018906 0.003568 0.002713 1.15076 0.57205 16.74692 -0.074323 -0.035244 -0.036802 5.76108 8.62042 14.03795 0.000872 0.001958 -0.034907 4.75599 5.52234 16.74692 -0.074323 -0.035244 -0.036802 2.15585 3.67013 14.03795 0.000872 0.001958 -0.034907 1.83119 4.98314 16.39384 -0.022185 -0.036692 -0.075526 5.05013 4.65487 13.90145 0.050536 0.046609 -0.040106 5.43642 0.03284 16.39384 -0.022185 -0.036692 -0.075526 1.44490 9.60516 13.90145 0.050536 0.046609 -0.040106 0.69465 7.82435 15.99435 -0.045939 -0.008185 -0.030508 6.98811 1.92208 14.83356 0.016058 -0.039026 0.040565 4.29989 2.87405 15.99435 -0.045939 -0.008185 -0.030508 3.38288 6.87237 14.83356 0.016058 -0.039026 0.040565 1.11564 0.60533 20.74707 -0.010774 -0.017195 0.012599 0.99526 7.82195 21.94269 0.001851 -0.012167 0.012379 4.72087 5.55563 20.74707 -0.010774 -0.017195 0.012599 4.60050 2.87165 21.94269 0.001851 -0.012167 0.012379 1.54385 5.52524 20.57612 0.038437 -0.007591 0.027986 1.62419 3.01931 22.00590 -0.011786 -0.041305 -0.030632 5.14908 0.57495 20.57612 0.038437 -0.007591 0.027986 5.22942 7.96960 22.00590 -0.011786 -0.041305 -0.030632 2.90373 5.28671 23.07261 0.065582 0.044685 0.018335 3.20446 3.44380 19.36154 -0.003472 0.029982 0.056495 6.50896 0.33642 23.07261 0.065582 0.044685 0.018335 6.80969 8.39409 19.36154 -0.003472 0.029982 0.056495 1.10060 1.49496 17.04695 0.014702 -0.049820 -0.057507 6.16673 7.94519 13.39710 -0.003332 -0.021178 -0.051075 4.70583 6.44525 17.04695 0.014702 -0.049820 -0.057507 2.56150 2.99489 13.39710 -0.003332 -0.021178 -0.051075 1.94268 0.16794 17.15823 -0.039721 0.013796 0.008947 5.21653 9.14608 13.34886 0.062882 -0.002413 0.086924 5.54791 5.11824 17.15823 -0.039721 0.013796 0.008947 1.61129 4.19579 13.34886 0.062882 -0.002413 0.086924 1.14646 4.98382 15.67185 -0.022621 0.124640 0.015397 5.91766 5.12249 14.03157 0.020697 0.056361 0.013579 4.75170 0.03353 15.67185 -0.022621 0.124640 0.015397 2.31243 0.17219 14.03157 0.020697 0.056361 0.013579 1.74257 5.87660 16.77774 -0.017043 -0.002031 0.019676 5.19360 3.85934 13.32890 0.031564 -0.111580 -0.079612 5.34781 0.92630 16.77774 -0.017043 -0.002031 0.019676 1.58836 8.80963 13.32890 0.031564 -0.111580 -0.079612 1.64108 7.86945 15.73093 0.003706 0.056242 0.030555 6.37722 2.02484 14.00772 0.031229 0.000903 0.003928 5.24632 2.91915 15.73093 0.003706 0.056242 0.030555 2.77198 6.97513 14.00772 0.031229 0.000903 0.003928 0.36511 7.10276 15.33206 -0.007012 0.016181 0.021550 0.61834 2.37380 14.58212 -0.018501 0.030997 -0.005599 3.97035 2.15246 15.33206 -0.007012 0.016181 0.021550 4.22358 7.32410 14.58212 -0.018501 0.030997 -0.005599 0.98329 1.20671 19.94375 -0.013435 -0.008384 0.003209 0.91454 6.93353 21.50239 0.000423 0.013336 0.013340 4.58852 6.15701 19.94375 -0.013435 -0.008384 0.003209 4.51977 1.98323 21.50239 0.000423 0.013336 0.013340 1.90993 0.03937 20.54095 -0.006750 0.010959 0.019277 1.84823 8.13623 21.52227 -0.011287 0.022971 -0.031695 5.51516 4.98967 20.54095 -0.006750 0.010959 0.019277 5.45347 3.18594 21.52227 -0.011287 0.022971 -0.031695 0.73968 4.97838 20.38377 -0.017554 0.008517 -0.001468 0.77259 3.28496 21.55552 -0.003011 -0.016837 -0.035739 4.34491 0.02809 20.38377 -0.017554 0.008517 -0.001468 4.37783 8.23526 21.55552 -0.003011 -0.016837 -0.035739 1.72144 6.10226 19.76051 -0.003571 0.002733 -0.013030 1.65581 2.05667 21.78255 0.006936 -0.049893 -0.004505 5.32668 1.15197 19.76051 -0.003571 0.002733 -0.013030 5.26105 7.00696 21.78255 0.006936 -0.049893 -0.004505 2.45555 6.14960 22.98533 -0.025312 0.037410 0.031397 2.38067 3.21335 18.87130 0.005183 -0.024846 0.002591 6.06079 1.19931 22.98533 -0.025312 0.037410 0.031397 5.98591 8.16364 18.87130 0.005183 -0.024846 0.002591 5.97418 9.72366 23.70418 0.035610 -0.042494 -0.024088 0.38386 8.10062 18.83844 -0.015530 -0.000746 -0.003378 2.36894 4.77337 23.70418 0.035610 -0.042494 -0.024088 3.98909 3.15033 18.83844 -0.015530 -0.000746 -0.003378 ----------------------------------------------------------------------------------- total drift: 0.002729 -0.000150 -0.006154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1943581521 eV energy without entropy= -505.1943581521 energy(sigma->0) = -505.19435815 d Force = 0.5731873E-02[ 0.419E-02, 0.727E-02] d Energy = 0.5727138E-02 0.474E-05 d Force = 0.1603760E+02[ 0.161E+02, 0.160E+02] d Ewald = 0.1603763E+02-0.297E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005727 1 .order -0.005732 -0.007273 -0.004191 (g-gl).g = 0.361E-01 g.g = 0.363E-01 gl.gl = 0.294E-01 g(Force) = 0.363E-01 g(Stress)= 0.000E+00 ortho =-0.822E-03 gamma = 1.22923 trial = 0.20636 opt step = 0.48693 (harmonic = 0.48693) maximal distance =0.02762476 next E = -505.197212 (d E = -0.00858) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1292533E-02 (-0.2638406E+00) number of electron 319.9999998 magnetization augmentation part 24.2905129 magnetization free energy = -0.499750391152E+03 energy without entropy= -0.499750391152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4355978E-02 (-0.4935371E-02) number of electron 319.9999998 magnetization augmentation part 24.2922817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 1.1106 free energy = -0.499754747130E+03 energy without entropy= -0.499754747130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3773911E-03 (-0.1012297E-03) number of electron 319.9999998 magnetization augmentation part 24.2915391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 1.0236 1.9960 free energy = -0.499754369739E+03 energy without entropy= -0.499754369739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5726072E-04 (-0.6074879E-04) number of electron 319.9999998 magnetization augmentation part 24.2914604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 2.3090 0.9980 0.9980 free energy = -0.499754312478E+03 energy without entropy= -0.499754312478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7622872E-05 (-0.1095534E-04) number of electron 319.9999998 magnetization augmentation part 24.2914870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.4405 0.8482 1.1245 1.1245 free energy = -0.499754320101E+03 energy without entropy= -0.499754320101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1901892E-05 (-0.1330580E-05) number of electron 319.9999998 magnetization augmentation part 24.2914870 magnetization free energy = -0.499754322003E+03 energy without entropy= -0.499754322003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6324 2 -41.6324 3 -44.5964 4 -44.5964 5 -99.9524 6 -96.5859 7 -99.9524 8 -96.5859 9 -79.6893 10 -76.0454 11 -79.6893 12 -76.0454 13 -80.0438 14 -76.1223 15 -80.0438 16 -76.1223 17 -79.3063 18 -76.5977 19 -79.3063 20 -76.5977 21 -79.6554 22 -76.4220 23 -79.6554 24 -76.4220 25 -78.4730 26 -76.8955 27 -78.4730 28 -76.8955 29 -78.2529 30 -76.9659 31 -78.2529 32 -76.9659 33 -77.6590 34 -77.3335 35 -77.6590 36 -77.3335 37 -80.6338 38 -80.5960 39 -80.6338 40 -80.5960 41 -80.6526 42 -80.5594 43 -80.6526 44 -80.5594 45 -81.3322 46 -79.8179 47 -81.3322 48 -79.8179 49 -42.4584 50 -39.8674 51 -42.4584 52 -39.8674 53 -42.1424 54 -39.7853 55 -42.1424 56 -39.7853 57 -41.4788 58 -40.3002 59 -41.4788 60 -40.3002 61 -42.1356 62 -40.2915 63 -42.1356 64 -40.2915 65 -41.5845 66 -39.9730 67 -41.5845 68 -39.9730 69 -40.3605 70 -40.9521 71 -40.3605 72 -40.9521 73 -43.5217 74 -44.0922 75 -43.5217 76 -44.0922 77 -44.0186 78 -43.9379 79 -44.0186 80 -43.9379 81 -44.1375 82 -43.9325 83 -44.1375 84 -43.9325 85 -43.4440 86 -44.0781 87 -43.4440 88 -44.0781 89 -45.0799 90 -43.2048 91 -45.0799 92 -43.2048 93 -45.1491 94 -43.1570 95 -45.1491 96 -43.1570 E-fermi : -2.2403 XC(G=0): -4.1992 alpha+bet : -3.1374 Fermi energy: -2.2403090451 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4101 2.00000 2 -28.3913 2.00000 3 -26.0600 2.00000 4 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(eV): -5.44278 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 81567.81484 82080.21684-88656.07475 -456.54841 241.33107 571.85456 Hartree 86326.27938 86726.92236-80820.65509 -305.03951 106.36354 338.21485 E(xc) -1471.31564 -1470.67540 -1473.90145 -0.66837 0.51383 1.70163 Local ************************165115.66530 748.66048 -308.31568 -868.94888 n-local -841.59176 -835.91894 -859.33724 -2.16378 -2.18752 1.81818 augment 207.71006 208.38685 219.68958 0.70899 -2.65667 -2.43196 Kinetic 6079.05787 6078.81423 6265.21597 13.04234 -34.12075 -41.70932 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81742 -6.90335 -5.92098 0.16354 -0.04739 0.04995 ------------------------------------------------------------------------------------- Total 5.13311 3.24648 -2.58002 -1.84472 0.88044 0.54901 in kB 4.43091 2.80237 -2.22708 -1.59236 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-.632E+01 0.230E+01 0.418E+01 -.481E-05 -.617E-04 -.112E-02 0.439E+02 0.413E+02 -.244E+03 -.483E+02 -.459E+02 0.249E+03 0.444E+01 0.462E+01 -.547E+01 0.108E-03 -.241E-03 0.656E-03 -.339E+02 0.176E+02 -.457E+01 0.402E+02 -.200E+02 0.368E+00 -.632E+01 0.230E+01 0.418E+01 -.498E-05 -.617E-04 -.112E-02 ----------------------------------------------------------------------------------------------- -.451E+02 0.477E+01 0.193E+03 0.590E-12 0.995E-12 0.270E-11 0.452E+02 -.475E+01 -.193E+03 -.379E-01 -.222E-01 -.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.15128 9.70043 15.17881 0.007088 0.028206 0.072724 3.54604 4.75014 15.17881 0.007088 0.028206 0.072724 6.73579 9.19006 21.21438 0.042828 0.009450 -0.062512 3.13055 4.23977 21.21438 0.042828 0.009450 -0.062512 3.15919 8.19447 19.01509 0.023807 -0.049645 0.051251 4.17207 1.31175 12.85058 -0.178630 0.139892 -0.034195 6.76443 3.24418 19.01509 0.023807 -0.049645 0.051251 0.56683 6.26204 12.85058 -0.178630 0.139892 -0.034195 0.79681 2.43767 18.87999 0.005097 0.119111 0.076502 6.66072 6.98644 12.23690 0.036457 -0.069133 0.071020 4.40204 7.38797 18.87999 0.005097 0.119111 0.076502 3.05548 2.03614 12.23690 0.036457 -0.069133 0.071020 3.09798 8.65562 20.52117 0.043499 0.041967 -0.046061 4.46219 0.02657 12.21393 0.033647 -0.058977 0.037380 6.70321 3.70533 20.52117 0.043499 0.041967 -0.046061 0.85696 4.97687 12.21393 0.033647 -0.058977 0.037380 3.17032 9.40558 18.22476 0.051194 0.046545 0.018004 3.77648 1.00301 14.33490 0.013837 -0.123222 -0.069838 6.77555 4.45529 18.22476 0.051194 0.046545 0.018004 0.17125 5.95331 14.33490 0.013837 -0.123222 -0.069838 1.98724 7.32375 18.77142 -0.086743 -0.040660 0.017294 5.38381 2.19658 12.90631 0.028135 -0.017263 -0.001094 5.59248 2.37346 18.77142 -0.086743 -0.040660 0.017294 1.77857 7.14688 12.90631 0.028135 -0.017263 -0.001094 1.14502 0.57137 16.75215 0.010576 -0.120765 -0.011152 5.75955 8.61738 14.03926 -0.017459 0.007652 -0.082038 4.75025 5.52167 16.75215 0.010576 -0.120765 -0.011152 2.15432 3.66709 14.03926 -0.017459 0.007652 -0.082038 1.82640 4.98420 16.38949 -0.041456 0.014600 -0.072317 5.04723 4.65447 13.90252 0.130650 0.034538 -0.065885 5.43163 0.03391 16.38949 -0.041456 0.014600 -0.072317 1.44199 9.60476 13.90252 0.130650 0.034538 -0.065885 0.69470 7.82262 15.99371 -0.042596 0.031742 0.005543 6.98971 1.92026 14.83298 0.057155 -0.000602 -0.000254 4.29993 2.87233 15.99371 -0.042596 0.031742 0.005543 3.38448 6.87055 14.83298 0.057155 -0.000602 -0.000254 1.11492 0.60529 20.74379 -0.019497 0.001688 0.025771 0.99656 7.82252 21.94321 -0.001274 0.003927 0.020419 4.72016 5.55559 20.74379 -0.019497 0.001688 0.025771 4.60179 2.87223 21.94321 -0.001274 0.003927 0.020419 1.54479 5.52402 20.57686 0.047124 0.014443 0.032191 1.62498 3.01945 22.00701 0.005351 -0.070023 -0.023295 5.15003 0.57372 20.57686 0.047124 0.014443 0.032191 5.23021 7.96975 22.00701 0.005351 -0.070023 -0.023295 2.90711 5.28439 23.07512 0.039184 0.102588 0.002275 3.20366 3.44508 19.36137 -0.003194 0.019648 0.045214 6.51235 0.33410 23.07512 0.039184 0.102588 0.002275 6.80890 8.39538 19.36137 -0.003194 0.019648 0.045214 1.10380 1.49718 17.04218 0.008000 -0.017212 -0.050142 6.16621 7.94266 13.39677 -0.009521 -0.010471 -0.049970 4.70903 6.44748 17.04218 0.008000 -0.017212 -0.050142 2.56098 2.99236 13.39677 -0.009521 -0.010471 -0.049970 1.94264 0.16775 17.15833 -0.123906 0.054259 -0.031127 5.21504 9.14469 13.35041 0.090209 -0.036164 0.110122 5.54788 5.11805 17.15833 -0.123906 0.054259 -0.031127 1.60980 4.19439 13.35041 0.090209 -0.036164 0.110122 1.14372 4.99974 15.66374 -0.008402 0.120999 0.039248 5.91719 5.12092 14.03066 -0.038215 0.046213 0.019891 4.74896 0.04945 15.66374 -0.008402 0.120999 0.039248 2.31196 0.17062 14.03066 -0.038215 0.046213 0.019891 1.74525 5.87510 16.78359 -0.014159 -0.052149 -0.003921 5.19364 3.85746 13.33114 0.006513 -0.088263 -0.060311 5.35049 0.92480 16.78359 -0.014159 -0.052149 -0.003921 1.58840 8.80775 13.33114 0.006513 -0.088263 -0.060311 1.64085 7.86714 15.73025 0.019183 0.061787 0.030533 6.37875 2.02280 14.00589 0.054765 0.003558 0.030376 5.24608 2.91684 15.73025 0.019183 0.061787 0.030533 2.77351 6.97310 14.00589 0.054765 0.003558 0.030376 0.36565 7.10319 15.33231 -0.027489 -0.010337 -0.003165 0.62176 2.37325 14.58213 -0.088920 -0.005205 0.010906 3.97089 2.15289 15.33231 -0.027489 -0.010337 -0.003165 4.22699 7.32355 14.58213 -0.088920 -0.005205 0.010906 0.98366 1.20792 19.94104 -0.020743 -0.009521 0.001475 0.91540 6.93467 21.50320 0.000358 -0.003737 0.006807 4.58889 6.15821 19.94104 -0.020743 -0.009521 0.001475 4.52063 1.98437 21.50320 0.000358 -0.003737 0.006807 1.91010 0.04126 20.53852 0.002424 -0.002934 0.018642 1.84930 8.13741 21.52240 -0.012592 0.021119 -0.033661 5.51534 4.99156 20.53852 0.002424 -0.002934 0.018642 5.45453 3.18711 21.52240 -0.012592 0.021119 -0.033661 0.74005 4.97783 20.38598 -0.023512 0.008051 -0.010363 0.77323 3.28698 21.55995 -0.025634 -0.013146 -0.050958 4.34528 0.02754 20.38598 -0.023512 0.008051 -0.010363 4.37846 8.23728 21.55995 -0.025634 -0.013146 -0.050958 1.72192 6.10390 19.76266 -0.006522 -0.011974 -0.009865 1.65494 2.05702 21.78057 0.005903 -0.037616 -0.001164 5.32715 1.15361 19.76266 -0.006522 -0.011974 -0.009865 5.26017 7.00731 21.78057 0.005903 -0.037616 -0.001164 2.45455 6.14625 22.98666 0.003076 -0.009428 0.035404 2.37893 3.21386 18.87213 0.014799 -0.025362 0.010129 6.05978 1.19596 22.98666 0.003076 -0.009428 0.035404 5.98417 8.16416 18.87213 0.014799 -0.025362 0.010129 5.97869 9.72039 23.70660 0.031870 -0.050292 -0.017029 0.38272 8.10183 18.83767 -0.022266 0.002122 0.001196 2.37345 4.77010 23.70660 0.031870 -0.050292 -0.017029 3.98796 3.15153 18.83767 -0.022266 0.002122 0.001196 ----------------------------------------------------------------------------------- total drift: 0.005005 -0.001726 0.001294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1970971025 eV energy without entropy= -505.1970971025 energy(sigma->0) = -505.19709710 d Force = 0.2744828E-02[-0.208E-03, 0.570E-02] d Energy = 0.2738950E-02 0.588E-05 d Force = 0.2190471E+02[ 0.220E+02, 0.218E+02] d Ewald = 0.2190481E+02-0.922E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4500812E-02 (-0.1920210E+00) number of electron 319.9999994 magnetization augmentation part 24.2885073 magnetization free energy = -0.499758820913E+03 energy without entropy= -0.499758820913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3085946E-02 (-0.3363933E-02) number of electron 319.9999994 magnetization augmentation part 24.2898897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 0.9930 free energy = -0.499761906859E+03 energy without entropy= -0.499761906859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2005934E-03 (-0.5024578E-04) number of electron 319.9999994 magnetization augmentation part 24.2894626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5470 1.0021 2.0920 free energy = -0.499761706266E+03 energy without entropy= -0.499761706266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3691228E-04 (-0.5117582E-04) number of electron 319.9999994 magnetization augmentation part 24.2892202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2657 0.9629 0.9629 free energy = -0.499761669353E+03 energy without entropy= -0.499761669353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4556947E-05 (-0.8883198E-05) number of electron 319.9999994 magnetization augmentation part 24.2892202 magnetization free energy = -0.499761673910E+03 energy without entropy= -0.499761673910E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6378 2 -41.6378 3 -44.5928 4 -44.5928 5 -99.9506 6 -96.5907 7 -99.9506 8 -96.5907 9 -79.6908 10 -76.0607 11 -79.6908 12 -76.0607 13 -80.0460 14 -76.1165 15 -80.0460 16 -76.1165 17 -79.2985 18 -76.6071 19 -79.2985 20 -76.6071 21 -79.6527 22 -76.4216 23 -79.6527 24 -76.4216 25 -78.4776 26 -76.9035 27 -78.4777 28 -76.9035 29 -78.2507 30 -76.9583 31 -78.2507 32 -76.9583 33 -77.6717 34 -77.3289 35 -77.6717 36 -77.3288 37 -80.6311 38 -80.5949 39 -80.6311 40 -80.5949 41 -80.6475 42 -80.5609 43 -80.6475 44 -80.5609 45 -81.3273 46 -79.8174 47 -81.3273 48 -79.8174 49 -42.4547 50 -39.8667 51 -42.4547 52 -39.8667 53 -42.1501 54 -39.8125 55 -42.1501 56 -39.8125 57 -41.4677 58 -40.3040 59 -41.4677 60 -40.3040 61 -42.1299 62 -40.2652 63 -42.1299 64 -40.2652 65 -41.5873 66 -39.9659 67 -41.5873 68 -39.9659 69 -40.3877 70 -40.9474 71 -40.3877 72 -40.9474 73 -43.5154 74 -44.0963 75 -43.5154 76 -44.0963 77 -44.0188 78 -43.9321 79 -44.0188 80 -43.9321 81 -44.1269 82 -43.9365 83 -44.1269 84 -43.9365 85 -43.4354 86 -44.0790 87 -43.4354 88 -44.0790 89 -45.0767 90 -43.1982 91 -45.0767 92 -43.1982 93 -45.1364 94 -43.1554 95 -45.1364 96 -43.1554 E-fermi : -2.2433 XC(G=0): -4.2015 alpha+bet : -3.1374 Fermi energy: -2.2432759246 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4092 2.00000 2 -28.3904 2.00000 3 -26.0527 2.00000 4 -26.0334 2.00000 5 -25.5987 2.00000 6 -25.5136 2.00000 7 -25.4151 2.00000 8 -25.3475 2.00000 9 -25.3418 2.00000 10 -25.1113 2.00000 11 -25.0432 2.00000 12 -25.0193 2.00000 13 -25.0048 2.00000 14 -24.9561 2.00000 15 -24.5128 2.00000 16 -24.5100 2.00000 17 -24.2712 2.00000 18 -24.2392 2.00000 19 -24.2351 2.00000 20 -24.2170 2.00000 21 -23.9978 2.00000 22 -23.9146 2.00000 23 -23.2114 2.00000 24 -23.1839 2.00000 25 -22.9740 2.00000 26 -22.9716 2.00000 27 -22.3755 2.00000 28 -22.3591 2.00000 29 -21.9261 2.00000 30 -21.9208 2.00000 31 -21.7039 2.00000 32 -21.6578 2.00000 33 -21.5600 2.00000 34 -21.4941 2.00000 35 -20.9926 2.00000 36 -20.8320 2.00000 37 -20.7764 2.00000 38 -20.6711 2.00000 39 -20.6202 2.00000 40 -20.5698 2.00000 41 -14.6873 2.00000 42 -14.3429 2.00000 43 -13.8639 2.00000 44 -13.8049 2.00000 45 -13.7195 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2.00000 97 -8.1182 2.00000 98 -8.0620 2.00000 99 -7.9228 2.00000 100 -7.8648 2.00000 101 -7.8620 2.00000 102 -7.8323 2.00000 103 -7.8064 2.00000 104 -7.7764 2.00000 105 -7.7377 2.00000 106 -7.7117 2.00000 107 -7.7106 2.00000 108 -7.6343 2.00000 109 -7.6248 2.00000 110 -7.5949 2.00000 111 -7.5533 2.00000 112 -7.4521 2.00000 113 -7.4476 2.00000 114 -7.3969 2.00000 115 -7.3560 2.00000 116 -7.2791 2.00000 117 -7.1518 2.00000 118 -7.0028 2.00000 119 -6.9970 2.00000 120 -6.8173 2.00000 121 -6.7380 2.00000 122 -6.6908 2.00000 123 -6.6379 2.00000 124 -6.5653 2.00000 125 -6.4745 2.00000 126 -6.3105 2.00000 127 -6.2573 2.00000 128 -6.1404 2.00000 129 -6.1254 2.00000 130 -6.0598 2.00000 131 -5.9527 2.00000 132 -5.8701 2.00000 133 -5.3972 2.00000 134 -5.3740 2.00000 135 -5.3417 2.00000 136 -5.2657 2.00000 137 -5.1450 2.00000 138 -5.1345 2.00000 139 -5.0413 2.00000 140 -4.8216 2.00000 141 -4.7600 2.00000 142 -4.7359 2.00000 143 -4.6078 2.00000 144 -4.5457 2.00000 145 -4.4637 2.00000 146 -4.3810 2.00000 147 -4.3265 2.00000 148 -4.3221 2.00000 149 -4.3008 2.00000 150 -4.2033 2.00000 151 -4.1484 2.00000 152 -4.1005 2.00000 153 -3.7993 2.00000 154 -3.7102 2.00000 155 -2.8663 2.00000 156 -2.8385 2.00000 157 -2.8024 2.00000 158 -2.7057 2.00000 159 -2.4977 2.00000 160 -2.4886 2.00000 161 -1.2180 0.00000 162 0.1120 0.00000 163 0.2803 0.00000 164 0.6942 0.00000 165 1.2731 0.00000 166 1.4860 0.00000 167 1.9568 0.00000 168 2.0359 0.00000 169 2.0970 0.00000 170 2.1755 0.00000 171 2.2504 0.00000 172 2.4326 0.00000 173 2.5874 0.00000 174 2.6205 0.00000 175 2.7956 0.00000 176 2.9209 0.00000 177 2.9816 0.00000 178 3.0184 0.00000 179 3.0900 0.00000 180 3.1784 0.00000 181 3.2000 0.00000 182 3.2929 0.00000 183 3.3886 0.00000 184 3.5011 0.00000 185 3.5426 0.00000 186 3.7152 0.00000 187 3.7830 0.00000 188 3.8462 0.00000 189 3.9143 0.00000 190 3.9945 0.00000 191 4.0106 0.00000 192 4.0829 0.00000 193 4.1411 0.00000 194 4.2147 0.00000 195 4.3223 0.00000 196 4.3584 0.00000 197 4.3652 0.00000 198 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288200 Edisp (eV): -5.44305 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 81548.83335 82058.73459-88635.62284 -459.15370 238.67705 573.34229 Hartree 86305.80535 86706.31808-80799.93609 -306.35066 105.78339 338.54370 E(xc) -1471.27478 -1470.64200 -1473.86999 -0.66440 0.50201 1.70201 Local ************************165074.26378 752.49185 -305.78169 -870.46300 n-local -841.53165 -835.90588 -859.22594 -2.26045 -2.16648 1.83067 augment 207.67539 208.37852 219.69695 0.70026 -2.61833 -2.44552 Kinetic 6078.53861 6078.78088 6265.22983 13.03316 -33.56100 -41.87427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81698 -6.90207 -5.92159 0.16314 -0.04597 0.05069 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0.437E+02 0.414E+02 -.244E+03 -.481E+02 -.461E+02 0.249E+03 0.442E+01 0.463E+01 -.544E+01 0.373E-03 0.110E-03 -.294E-03 -.339E+02 0.177E+02 -.446E+01 0.402E+02 -.200E+02 0.261E+00 -.631E+01 0.230E+01 0.418E+01 -.317E-03 0.611E-04 -.914E-03 0.437E+02 0.414E+02 -.244E+03 -.481E+02 -.461E+02 0.249E+03 0.442E+01 0.463E+01 -.544E+01 0.373E-03 0.111E-03 -.294E-03 -.339E+02 0.177E+02 -.446E+01 0.402E+02 -.200E+02 0.261E+00 -.631E+01 0.230E+01 0.418E+01 -.317E-03 0.612E-04 -.914E-03 ----------------------------------------------------------------------------------------------- -.460E+02 0.392E+01 0.193E+03 -.789E-12 0.105E-11 0.778E-12 0.461E+02 -.389E+01 -.193E+03 -.239E-01 -.313E-01 -.577E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.14824 9.69875 15.18054 0.032645 0.030783 0.053083 3.54300 4.74845 15.18054 0.032645 0.030783 0.053083 6.73613 9.18941 21.21408 0.046007 0.017305 -0.053945 3.13090 4.23912 21.21408 0.046007 0.017305 -0.053945 3.15951 8.19513 19.01605 -0.008144 -0.027995 0.017650 4.17148 1.31149 12.84930 -0.096459 0.096309 -0.039609 6.76474 3.24483 19.01605 -0.008144 -0.027995 0.017650 0.56624 6.26178 12.84930 -0.096459 0.096309 -0.039609 0.79754 2.44029 18.88025 0.021380 0.099478 0.076253 6.66068 6.98598 12.23584 0.017951 -0.054597 0.065013 4.40277 7.39058 18.88025 0.021380 0.099478 0.076253 3.05545 2.03569 12.23584 0.017951 -0.054597 0.065013 3.09817 8.65635 20.52131 0.041562 0.044068 -0.025011 4.46373 0.02641 12.21203 0.016976 -0.021221 0.052428 6.70340 3.70606 20.52131 0.041562 0.044068 -0.025011 0.85850 4.97670 12.21203 0.016976 -0.021221 0.052428 3.16928 9.40647 18.22552 0.049764 0.034710 0.025394 3.77641 1.00185 14.33355 0.007395 -0.119965 -0.065648 6.77452 4.45618 18.22552 0.049764 0.034710 0.025394 0.17117 5.95215 14.33355 0.007395 -0.119965 -0.065648 1.98763 7.32332 18.77204 -0.068810 -0.030703 0.026530 5.38432 2.19650 12.90669 -0.003856 -0.025283 -0.004433 5.59286 2.37302 18.77204 -0.068810 -0.030703 0.026530 1.77908 7.14679 12.90669 -0.003856 -0.025283 -0.004433 1.14041 0.56928 16.75633 -0.005844 -0.077070 -0.004856 5.75807 8.61497 14.03930 0.025024 -0.037135 -0.059279 4.74565 5.51958 16.75633 -0.005844 -0.077070 -0.004856 2.15283 3.66468 14.03930 0.025024 -0.037135 -0.059279 1.82192 4.98527 16.38498 -0.028557 0.052149 -0.042173 5.04648 4.65457 13.90257 0.110443 -0.029898 -0.094499 5.42716 0.03497 16.38498 -0.028557 0.052149 -0.042173 1.44125 9.60487 13.90257 0.110443 -0.029898 -0.094499 0.69420 7.82161 15.99325 -0.015730 0.054655 0.018821 6.99176 1.91875 14.83249 0.038059 0.001051 -0.012262 4.29944 2.87131 15.99325 -0.015730 0.054655 0.018821 3.38652 6.86904 14.83249 0.038059 0.001051 -0.012262 1.11408 0.60528 20.74141 -0.016181 0.014558 0.021874 0.99761 7.82305 21.94390 0.005496 0.018096 0.016916 4.71932 5.55557 20.74141 -0.016181 0.014558 0.021874 4.60284 2.87276 21.94390 0.005496 0.018096 0.016916 1.54617 5.52319 20.57788 0.021075 0.012962 0.024766 1.62570 3.01869 22.00763 0.001712 -0.059255 -0.022826 5.15141 0.57289 20.57788 0.021075 0.012962 0.024766 5.23094 7.96898 22.00763 0.001712 -0.059255 -0.022826 2.91040 5.28377 23.07721 0.017426 0.075945 0.018487 3.20297 3.44639 19.36181 -0.004806 0.002021 0.014657 6.51564 0.33348 23.07721 0.017426 0.075945 0.018487 6.80820 8.39669 19.36181 -0.004806 0.002021 0.014657 1.10654 1.49880 17.03761 0.001098 -0.046774 -0.065721 6.16566 7.94043 13.39587 -0.024112 0.012379 -0.037816 4.71178 6.44910 17.03761 0.001098 -0.046774 -0.065721 2.56043 2.99014 13.39587 -0.024112 0.012379 -0.037816 1.94104 0.16828 17.15801 -0.105037 0.035119 -0.021791 5.21495 9.14308 13.35308 0.064305 -0.016270 0.071258 5.54628 5.11857 17.15801 -0.105037 0.035119 -0.021791 1.60971 4.19278 13.35308 0.064305 -0.016270 0.071258 1.14136 5.01440 15.65756 -0.025420 0.111122 0.022143 5.91632 5.12021 14.03017 -0.026570 0.053559 0.024071 4.74659 0.06411 15.65756 -0.025420 0.111122 0.022143 2.31109 0.16991 14.03017 -0.026570 0.053559 0.024071 1.74729 5.87320 16.78836 -0.011374 -0.081710 -0.015372 5.19376 3.85479 13.33223 -0.004411 -0.039627 -0.024287 5.35252 0.92290 16.78836 -0.011374 -0.081710 -0.015372 1.58852 8.80508 13.33223 -0.004411 -0.039627 -0.024287 1.64090 7.86601 15.73007 0.001124 0.063049 0.036125 6.38071 2.02117 14.00478 0.062141 0.003526 0.044125 5.24614 2.91572 15.73007 0.001124 0.063049 0.036125 2.77547 6.97147 14.00478 0.062141 0.003526 0.044125 0.36575 7.10341 15.33248 -0.039717 -0.027603 -0.020339 0.62344 2.37274 14.58227 -0.086977 -0.004995 0.009282 3.97099 2.15312 15.33248 -0.039717 -0.027603 -0.020339 4.22868 7.32303 14.58227 -0.086977 -0.004995 0.009282 0.98370 1.20879 19.93883 -0.023355 -0.016771 0.009555 0.91611 6.93556 21.50394 0.001726 -0.013619 0.004484 4.58894 6.15909 19.93883 -0.023355 -0.016771 0.009555 4.52135 1.98527 21.50394 0.001726 -0.013619 0.004484 1.91028 0.04278 20.53675 0.001621 -0.007179 0.019031 1.85001 8.13865 21.52208 -0.021162 0.014947 -0.027735 5.51551 4.99308 20.53675 0.001621 -0.007179 0.019031 5.45525 3.18835 21.52208 -0.021162 0.014947 -0.027735 0.74006 4.97748 20.38767 0.000403 0.024084 -0.008564 0.77343 3.28848 21.56296 -0.020326 -0.020423 -0.050992 4.34529 0.02719 20.38767 0.000403 0.024084 -0.008564 4.37866 8.23878 21.56296 -0.020326 -0.020423 -0.050992 1.72223 6.10511 19.76430 -0.006427 -0.022397 -0.004033 1.65429 2.05683 21.77892 0.003847 -0.043332 -0.002277 5.32746 1.15481 19.76430 -0.006427 -0.022397 -0.004033 5.25952 7.00713 21.77892 0.003847 -0.043332 -0.002277 2.45375 6.14337 22.98820 0.002434 -0.004467 0.035061 2.37769 3.21397 18.87295 0.027379 -0.019751 0.024192 6.05899 1.19308 22.98820 0.002434 -0.004467 0.035061 5.98292 8.16426 18.87295 0.027379 -0.019751 0.024192 5.98282 9.71706 23.70838 0.051857 -0.030788 -0.039095 0.38150 8.10285 18.83706 -0.027576 0.006954 0.011363 2.37758 4.76676 23.70838 0.051857 -0.030788 -0.039095 3.98674 3.15255 18.83706 -0.027576 0.006954 0.011363 ----------------------------------------------------------------------------------- total drift: 0.000557 -0.000620 -0.004979 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2047202184 eV energy without entropy= -505.2047202184 energy(sigma->0) = -505.20472022 d Force = 0.7600148E-02[ 0.660E-02, 0.860E-02] d Energy = 0.7623116E-02-0.230E-04 d Force = 0.2001180E+02[ 0.201E+02, 0.200E+02] d Ewald = 0.2001184E+02-0.397E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007623 1 .order -0.007600 -0.008596 -0.006604 (g-gl).g = 0.320E-01 g.g = 0.334E-01 gl.gl = 0.363E-01 g(Force) = 0.334E-01 g(Stress)= 0.000E+00 ortho =-0.741E-03 gamma = 0.88157 trial = 0.26248 opt step = 1.04991 (harmonic = 1.13290) maximal distance =0.05863899 next E = -505.215648 (d E = -0.01855) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1628057E-01 (-0.1719150E+01) number of electron 319.9999989 magnetization augmentation part 24.2783948 magnetization free energy = -0.499745388782E+03 energy without entropy= -0.499745388782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2761352E-01 (-0.3018188E-01) number of electron 319.9999989 magnetization augmentation part 24.2847252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.499773002301E+03 energy without entropy= -0.499773002301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1797266E-02 (-0.4571272E-03) number of electron 319.9999989 magnetization augmentation part 24.2819025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 1.0028 2.0902 free energy = -0.499771205036E+03 energy without entropy= -0.499771205036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3742523E-03 (-0.4582712E-03) number of electron 319.9999989 magnetization augmentation part 24.2805889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.2663 0.9566 0.9566 free energy = -0.499770830783E+03 energy without entropy= -0.499770830783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2919794E-04 (-0.7797102E-04) number of electron 319.9999989 magnetization augmentation part 24.2813150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.4349 0.8612 1.0747 1.0747 free energy = -0.499770859981E+03 energy without entropy= -0.499770859981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6390066E-05 (-0.1377312E-04) number of electron 319.9999989 magnetization augmentation part 24.2814438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.4055 1.1044 1.1044 1.1092 1.1092 free energy = -0.499770866371E+03 energy without entropy= -0.499770866371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1275555E-05 (-0.1549961E-05) number of electron 319.9999989 magnetization augmentation part 24.2814438 magnetization free energy = -0.499770867647E+03 energy without entropy= -0.499770867647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6530 2 -41.6530 3 -44.5856 4 -44.5856 5 -99.9491 6 -96.6031 7 -99.9491 8 -96.6031 9 -79.6999 10 -76.1055 11 -79.6999 12 -76.1055 13 -80.0563 14 -76.0990 15 -80.0563 16 -76.0990 17 -79.2789 18 -76.6329 19 -79.2789 20 -76.6329 21 -79.6470 22 -76.4171 23 -79.6470 24 -76.4171 25 -78.4958 26 -76.9265 27 -78.4958 28 -76.9265 29 -78.2364 30 -76.9334 31 -78.2364 32 -76.9334 33 -77.7072 34 -77.3135 35 -77.7072 36 -77.3135 37 -80.6245 38 -80.5949 39 -80.6245 40 -80.5949 41 -80.6366 42 -80.5690 43 -80.6366 44 -80.5690 45 -81.3168 46 -79.8206 47 -81.3168 48 -79.8206 49 -42.4352 50 -39.8624 51 -42.4352 52 -39.8624 53 -42.1746 54 -39.8938 55 -42.1746 56 -39.8938 57 -41.4212 58 -40.3132 59 -41.4212 60 -40.3132 61 -42.0995 62 -40.1839 63 -42.0995 64 -40.1839 65 -41.5955 66 -39.9422 67 -41.5955 68 -39.9422 69 -40.4709 70 -40.9321 71 -40.4709 72 -40.9321 73 -43.5007 74 -44.1113 75 -43.5007 76 -44.1113 77 -44.0226 78 -43.9182 79 -44.0226 80 -43.9182 81 -44.0984 82 -43.9503 83 -44.0984 84 -43.9503 85 -43.4130 86 -44.0851 87 -43.4130 88 -44.0851 89 -45.0669 90 -43.1828 91 -45.0669 92 -43.1828 93 -45.0989 94 -43.1547 95 -45.0989 96 -43.1547 E-fermi : -2.2505 XC(G=0): -4.2100 alpha+bet : -3.1374 Fermi energy: -2.2504515544 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4106 2.00000 2 -28.3918 2.00000 3 -26.0326 2.00000 4 -26.0125 2.00000 5 -25.5916 2.00000 6 -25.5040 2.00000 7 -25.4133 2.00000 8 -25.3415 2.00000 9 -25.3364 2.00000 10 -25.1051 2.00000 11 -25.0421 2.00000 12 -25.0181 2.00000 13 -24.9974 2.00000 14 -24.9518 2.00000 15 -24.5096 2.00000 16 -24.5059 2.00000 17 -24.2683 2.00000 18 -24.2418 2.00000 19 -24.2282 2.00000 20 -24.1999 2.00000 21 -24.0090 2.00000 22 -23.9279 2.00000 23 -23.2218 2.00000 24 -23.1951 2.00000 25 -22.9556 2.00000 26 -22.9515 2.00000 27 -22.4104 2.00000 28 -22.3918 2.00000 29 -21.9110 2.00000 30 -21.9034 2.00000 31 -21.7156 2.00000 32 -21.6362 2.00000 33 -21.5374 2.00000 34 -21.5083 2.00000 35 -21.0018 2.00000 36 -20.8093 2.00000 37 -20.7682 2.00000 38 -20.7073 2.00000 39 -20.6395 2.00000 40 -20.5754 2.00000 41 -14.6869 2.00000 42 -14.3450 2.00000 43 -13.8438 2.00000 44 -13.7796 2.00000 45 -13.7074 2.00000 46 -13.6244 2.00000 47 -13.3643 2.00000 48 -13.1143 2.00000 49 -12.8132 2.00000 50 -12.7468 2.00000 51 -12.7410 2.00000 52 -12.6528 2.00000 53 -12.5211 2.00000 54 -12.4944 2.00000 55 -11.8453 2.00000 56 -11.7585 2.00000 57 -11.6546 2.00000 58 -11.5875 2.00000 59 -11.5762 2.00000 60 -11.3126 2.00000 61 -11.1606 2.00000 62 -11.0946 2.00000 63 -11.0205 2.00000 64 -11.0112 2.00000 65 -10.7706 2.00000 66 -10.6456 2.00000 67 -10.6024 2.00000 68 -10.5290 2.00000 69 -10.4159 2.00000 70 -10.4049 2.00000 71 -10.2642 2.00000 72 -10.2594 2.00000 73 -10.2117 2.00000 74 -10.1745 2.00000 75 -10.1096 2.00000 76 -9.9150 2.00000 77 -9.8708 2.00000 78 -9.8264 2.00000 79 -9.8026 2.00000 80 -9.6693 2.00000 81 -9.6586 2.00000 82 -9.5892 2.00000 83 -9.5465 2.00000 84 -9.4337 2.00000 85 -9.1238 2.00000 86 -9.0739 2.00000 87 -8.7206 2.00000 88 -8.6392 2.00000 89 -8.5565 2.00000 90 -8.4740 2.00000 91 -8.4348 2.00000 92 -8.3973 2.00000 93 -8.3693 2.00000 94 -8.2898 2.00000 95 -8.2218 2.00000 96 -8.2159 2.00000 97 -8.1161 2.00000 98 -8.0605 2.00000 99 -7.9198 2.00000 100 -7.8617 2.00000 101 -7.8583 2.00000 102 -7.8361 2.00000 103 -7.8035 2.00000 104 -7.7724 2.00000 105 -7.7340 2.00000 106 -7.7114 2.00000 107 -7.7064 2.00000 108 -7.6289 2.00000 109 -7.6222 2.00000 110 -7.5937 2.00000 111 -7.5586 2.00000 112 -7.4564 2.00000 113 -7.4501 2.00000 114 -7.4006 2.00000 115 -7.3647 2.00000 116 -7.2974 2.00000 117 -7.1684 2.00000 118 -7.0088 2.00000 119 -6.9970 2.00000 120 -6.8223 2.00000 121 -6.7251 2.00000 122 -6.6911 2.00000 123 -6.6412 2.00000 124 -6.5674 2.00000 125 -6.4814 2.00000 126 -6.3119 2.00000 127 -6.2594 2.00000 128 -6.1409 2.00000 129 -6.1175 2.00000 130 -6.0508 2.00000 131 -5.9520 2.00000 132 -5.8667 2.00000 133 -5.4163 2.00000 134 -5.3880 2.00000 135 -5.3492 2.00000 136 -5.2690 2.00000 137 -5.1481 2.00000 138 -5.1397 2.00000 139 -5.0483 2.00000 140 -4.8223 2.00000 141 -4.7677 2.00000 142 -4.7370 2.00000 143 -4.6187 2.00000 144 -4.5386 2.00000 145 -4.4718 2.00000 146 -4.3837 2.00000 147 -4.3384 2.00000 148 -4.3213 2.00000 149 -4.3133 2.00000 150 -4.2085 2.00000 151 -4.1600 2.00000 152 -4.1090 2.00000 153 -3.7831 2.00000 154 -3.6970 2.00000 155 -2.8699 2.00000 156 -2.8475 2.00000 157 -2.8236 2.00000 158 -2.7272 2.00000 159 -2.5053 2.00000 160 -2.5006 2.00000 161 -1.2179 0.00000 162 0.1096 0.00000 163 0.2810 0.00000 164 0.6967 0.00000 165 1.2705 0.00000 166 1.4854 0.00000 167 1.9549 0.00000 168 2.0488 0.00000 169 2.1041 0.00000 170 2.1726 0.00000 171 2.2495 0.00000 172 2.4371 0.00000 173 2.5823 0.00000 174 2.6186 0.00000 175 2.8042 0.00000 176 2.9125 0.00000 177 2.9891 0.00000 178 3.0187 0.00000 179 3.0993 0.00000 180 3.1860 0.00000 181 3.1940 0.00000 182 3.2797 0.00000 183 3.3954 0.00000 184 3.4941 0.00000 185 3.5460 0.00000 186 3.7033 0.00000 187 3.7862 0.00000 188 3.8463 0.00000 189 3.9160 0.00000 190 3.9998 0.00000 191 4.0125 0.00000 192 4.0831 0.00000 193 4.1278 0.00000 194 4.1942 0.00000 195 4.3196 0.00000 196 4.3654 0.00000 197 4.3665 0.00000 198 4.5196 0.00000 199 4.5287 0.00000 200 4.6801 0.00000 201 4.9060 0.00000 202 5.0014 0.00000 203 5.1038 0.00000 204 5.1388 0.00000 205 5.1740 0.00000 206 5.2322 0.00000 207 5.2557 0.00000 208 5.3321 0.00000 209 5.4235 0.00000 210 5.4447 0.00000 211 5.4587 0.00000 212 5.5525 0.00000 213 5.5792 0.00000 214 5.6011 0.00000 215 5.6308 0.00000 216 5.6951 0.00000 217 5.7606 0.00000 218 5.7719 0.00000 219 5.8211 0.00000 220 5.8807 0.00000 221 5.9221 0.00000 222 5.9936 0.00000 223 6.0144 0.00000 224 6.1413 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4038 2.00000 2 -28.3944 2.00000 3 -26.0265 2.00000 4 -26.0164 2.00000 5 -25.5767 2.00000 6 -25.5357 2.00000 7 -25.3919 2.00000 8 -25.3544 2.00000 9 -25.2897 2.00000 10 -25.1736 2.00000 11 -25.0355 2.00000 12 -25.0235 2.00000 13 -24.9916 2.00000 14 -24.9696 2.00000 15 -24.5632 2.00000 16 -24.5526 2.00000 17 -24.3117 2.00000 18 -24.2941 2.00000 19 -24.1028 2.00000 20 -24.0857 2.00000 21 -23.9916 2.00000 22 -23.9326 2.00000 23 -23.2155 2.00000 24 -23.2020 2.00000 25 -22.9553 2.00000 26 -22.9532 2.00000 27 -22.4039 2.00000 28 -22.3947 2.00000 29 -21.9421 2.00000 30 -21.9359 2.00000 31 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5.28192 23.08350 -0.051111 0.000697 0.067526 3.20087 3.45032 19.36312 -0.009477 -0.051434 -0.078030 6.52550 0.33163 23.08350 -0.051111 0.000697 0.067526 6.80611 8.40062 19.36312 -0.009477 -0.051434 -0.078030 1.11477 1.50365 17.02390 -0.025918 -0.176270 -0.121094 6.16402 7.93377 13.39317 -0.068632 0.080786 -0.001452 4.72000 6.45395 17.02390 -0.025918 -0.176270 -0.121094 2.55878 2.98347 13.39317 -0.068632 0.080786 -0.001452 1.93625 0.16986 17.15707 -0.057597 -0.021207 -0.000037 5.21468 9.13825 13.36110 -0.016800 0.047262 -0.048199 5.54148 5.12015 17.15707 -0.057597 -0.021207 -0.000037 1.60944 4.18795 13.36110 -0.016800 0.047262 -0.048199 1.13426 5.05838 15.63900 -0.048028 0.080253 -0.002418 5.91371 5.11808 14.02868 0.009090 0.075493 0.036091 4.73949 0.10809 15.63900 -0.048028 0.080253 -0.002418 2.30848 0.16778 14.02868 0.009090 0.075493 0.036091 1.75340 5.86750 16.80268 -0.006590 -0.197812 -0.070623 5.19411 3.84678 13.33549 -0.036653 0.102626 0.078627 5.35863 0.91721 16.80268 -0.006590 -0.197812 -0.070623 1.58888 8.79707 13.33549 -0.036653 0.102626 0.078627 1.64105 7.86264 15.72954 -0.051512 0.067102 0.051798 6.38658 2.01627 14.00142 0.083317 0.003465 0.083592 5.24629 2.91235 15.72954 -0.051512 0.067102 0.051798 2.78134 6.96657 14.00142 0.083317 0.003465 0.083592 0.36605 7.10409 15.33300 -0.078825 -0.080650 -0.075988 0.62851 2.37118 14.58271 -0.081609 -0.004228 0.003583 3.97129 2.15379 15.33300 -0.078825 -0.080650 -0.075988 4.23375 7.32148 14.58271 -0.081609 -0.004228 0.003583 0.98384 1.21142 19.93221 -0.031293 -0.038363 0.032675 0.91826 6.93824 21.50619 0.005686 -0.043174 -0.002475 4.58907 6.16171 19.93221 -0.031293 -0.038363 0.032675 4.52349 1.98795 21.50619 0.005686 -0.043174 -0.002475 1.91081 0.04735 20.53145 0.000011 -0.020300 0.019454 1.85217 8.14236 21.52111 -0.047469 -0.003794 -0.009487 5.51604 4.99764 20.53145 0.000011 -0.020300 0.019454 5.45740 3.19207 21.52111 -0.047469 -0.003794 -0.009487 0.74009 4.97642 20.39273 0.072230 0.071791 -0.003352 0.77403 3.29298 21.57199 -0.001937 -0.043255 -0.049708 4.34532 0.02613 20.39273 0.072230 0.071791 -0.003352 4.37927 8.24328 21.57199 -0.001937 -0.043255 -0.049708 1.72316 6.10872 19.76924 -0.005946 -0.054166 0.013678 1.65235 2.05627 21.77399 -0.002879 -0.057583 -0.005190 5.32839 1.15842 19.76924 -0.005946 -0.054166 0.013678 5.25758 7.00657 21.77399 -0.002879 -0.057583 -0.005190 2.45137 6.13472 22.99284 0.004431 0.003374 0.034804 2.37395 3.21428 18.87539 0.065259 -0.002246 0.065915 6.05661 1.18443 22.99284 0.004431 0.003374 0.034804 5.97919 8.16457 18.87539 0.065259 -0.002246 0.065915 5.99520 9.70706 23.71371 0.113290 0.029493 -0.106319 0.37784 8.10591 18.83522 -0.043914 0.021777 0.041869 2.38996 4.75676 23.71371 0.113290 0.029493 -0.106319 3.98308 3.15562 18.83522 -0.043914 0.021777 0.041869 ----------------------------------------------------------------------------------- total drift: -0.003082 -0.001607 -0.000460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2148688314 eV energy without entropy= -505.2148688314 energy(sigma->0) = -505.21486883 d Force = 0.9987987E-02[ 0.163E-03, 0.198E-01] d Energy = 0.1014861E-01-0.161E-03 d Force = 0.6063806E+02[ 0.611E+02, 0.602E+02] d Ewald = 0.6063968E+02-0.162E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4343236E-02 (-0.1609589E+00) number of electron 319.9999991 magnetization augmentation part 24.2843043 magnetization free energy = -0.499775209608E+03 energy without entropy= -0.499775209608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2573630E-02 (-0.2829669E-02) number of electron 319.9999991 magnetization augmentation part 24.2842601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 0.9834 free energy = -0.499777783238E+03 energy without entropy= -0.499777783238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1720073E-03 (-0.4152800E-04) number of electron 319.9999991 magnetization augmentation part 24.2841170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5690 1.0155 2.1226 free energy = -0.499777611230E+03 energy without entropy= -0.499777611230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3395736E-04 (-0.4492039E-04) number of electron 319.9999991 magnetization augmentation part 24.2841316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.2712 0.9947 0.9947 free energy = -0.499777577273E+03 energy without entropy= -0.499777577273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3442998E-05 (-0.7933024E-05) number of electron 319.9999991 magnetization augmentation part 24.2841316 magnetization free energy = -0.499777580716E+03 energy without entropy= -0.499777580716E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6624 2 -41.6624 3 -44.5843 4 -44.5843 5 -99.9477 6 -96.6072 7 -99.9477 8 -96.6072 9 -79.6933 10 -76.1084 11 -79.6933 12 -76.1084 13 -80.0512 14 -76.1055 15 -80.0512 16 -76.1055 17 -79.2799 18 -76.6406 19 -79.2799 20 -76.6406 21 -79.6506 22 -76.4206 23 -79.6506 24 -76.4206 25 -78.5078 26 -76.9346 27 -78.5078 28 -76.9346 29 -78.2345 30 -76.9320 31 -78.2345 32 -76.9320 33 -77.7171 34 -77.3194 35 -77.7171 36 -77.3194 37 -80.6215 38 -80.5929 39 -80.6215 40 -80.5929 41 -80.6359 42 -80.5663 43 -80.6359 44 -80.5663 45 -81.3119 46 -79.8235 47 -81.3119 48 -79.8235 49 -42.4540 50 -39.8747 51 -42.4540 52 -39.8747 53 -42.1858 54 -39.9075 55 -42.1858 56 -39.9075 57 -41.4023 58 -40.3102 59 -41.4023 60 -40.3102 61 -42.1198 62 -40.1939 63 -42.1198 64 -40.1939 65 -41.6075 66 -39.9538 67 -41.6075 68 -39.9538 69 -40.4786 70 -40.9404 71 -40.4786 72 -40.9404 73 -43.4982 74 -44.1078 75 -43.4982 76 -44.1078 77 -44.0186 78 -43.9161 79 -44.0186 80 -43.9161 81 -44.0992 82 -43.9485 83 -44.0992 84 -43.9485 85 -43.4119 86 -44.0806 87 -43.4119 88 -44.0806 89 -45.0637 90 -43.1879 91 -45.0637 92 -43.1879 93 -45.1020 94 -43.1648 95 -45.1020 96 -43.1648 E-fermi : -2.2528 XC(G=0): -4.2109 alpha+bet : -3.1374 Fermi energy: -2.2528499360 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4088 2.00000 2 -28.3900 2.00000 3 -26.0308 2.00000 4 -26.0108 2.00000 5 -25.5892 2.00000 6 -25.5018 2.00000 7 -25.4102 2.00000 8 -25.3394 2.00000 9 -25.3336 2.00000 10 -25.1029 2.00000 11 -25.0496 2.00000 12 -25.0257 2.00000 13 -24.9957 2.00000 14 -24.9496 2.00000 15 -24.5136 2.00000 16 -24.5112 2.00000 17 -24.2678 2.00000 18 -24.2385 2.00000 19 -24.2300 2.00000 20 -24.2044 2.00000 21 -24.0057 2.00000 22 -23.9236 2.00000 23 -23.2374 2.00000 24 -23.2112 2.00000 25 -22.9595 2.00000 26 -22.9548 2.00000 27 -22.4182 2.00000 28 -22.3993 2.00000 29 -21.9201 2.00000 30 -21.9120 2.00000 31 -21.7243 2.00000 32 -21.6385 2.00000 33 -21.5448 2.00000 34 -21.5133 2.00000 35 -21.0098 2.00000 36 -20.8176 2.00000 37 -20.7753 2.00000 38 -20.7151 2.00000 39 -20.6452 2.00000 40 -20.5809 2.00000 41 -14.6849 2.00000 42 -14.3426 2.00000 43 -13.8427 2.00000 44 -13.7792 2.00000 45 -13.7070 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2.00000 97 -8.1149 2.00000 98 -8.0594 2.00000 99 -7.9177 2.00000 100 -7.8615 2.00000 101 -7.8564 2.00000 102 -7.8356 2.00000 103 -7.8023 2.00000 104 -7.7714 2.00000 105 -7.7357 2.00000 106 -7.7099 2.00000 107 -7.7056 2.00000 108 -7.6267 2.00000 109 -7.6204 2.00000 110 -7.5927 2.00000 111 -7.5628 2.00000 112 -7.4542 2.00000 113 -7.4486 2.00000 114 -7.4037 2.00000 115 -7.3680 2.00000 116 -7.3043 2.00000 117 -7.1766 2.00000 118 -7.0130 2.00000 119 -7.0018 2.00000 120 -6.8245 2.00000 121 -6.7234 2.00000 122 -6.6976 2.00000 123 -6.6437 2.00000 124 -6.5707 2.00000 125 -6.4894 2.00000 126 -6.3119 2.00000 127 -6.2601 2.00000 128 -6.1387 2.00000 129 -6.1172 2.00000 130 -6.0494 2.00000 131 -5.9544 2.00000 132 -5.8673 2.00000 133 -5.4256 2.00000 134 -5.3970 2.00000 135 -5.3542 2.00000 136 -5.2735 2.00000 137 -5.1533 2.00000 138 -5.1445 2.00000 139 -5.0553 2.00000 140 -4.8279 2.00000 141 -4.7737 2.00000 142 -4.7432 2.00000 143 -4.6251 2.00000 144 -4.5421 2.00000 145 -4.4781 2.00000 146 -4.3893 2.00000 147 -4.3446 2.00000 148 -4.3272 2.00000 149 -4.3201 2.00000 150 -4.2140 2.00000 151 -4.1645 2.00000 152 -4.1155 2.00000 153 -3.7837 2.00000 154 -3.6989 2.00000 155 -2.8752 2.00000 156 -2.8531 2.00000 157 -2.8302 2.00000 158 -2.7338 2.00000 159 -2.5095 2.00000 160 -2.5050 2.00000 161 -1.2144 0.00000 162 0.1155 0.00000 163 0.2833 0.00000 164 0.7011 0.00000 165 1.2738 0.00000 166 1.4867 0.00000 167 1.9557 0.00000 168 2.0540 0.00000 169 2.1071 0.00000 170 2.1732 0.00000 171 2.2501 0.00000 172 2.4452 0.00000 173 2.5819 0.00000 174 2.6193 0.00000 175 2.8031 0.00000 176 2.9104 0.00000 177 2.9938 0.00000 178 3.0186 0.00000 179 3.1014 0.00000 180 3.1923 0.00000 181 3.1953 0.00000 182 3.2856 0.00000 183 3.4000 0.00000 184 3.4973 0.00000 185 3.5463 0.00000 186 3.7038 0.00000 187 3.7886 0.00000 188 3.8443 0.00000 189 3.9176 0.00000 190 4.0057 0.00000 191 4.0141 0.00000 192 4.0838 0.00000 193 4.1276 0.00000 194 4.1938 0.00000 195 4.3236 0.00000 196 4.3687 0.00000 197 4.3711 0.00000 198 4.5186 0.00000 199 4.5313 0.00000 200 4.6837 0.00000 201 4.9059 0.00000 202 5.0053 0.00000 203 5.1003 0.00000 204 5.1411 0.00000 205 5.1772 0.00000 206 5.2288 0.00000 207 5.2601 0.00000 208 5.3316 0.00000 209 5.4207 0.00000 210 5.4461 0.00000 211 5.4610 0.00000 212 5.5530 0.00000 213 5.5805 0.00000 214 5.5965 0.00000 215 5.6312 0.00000 216 5.6975 0.00000 217 5.7627 0.00000 218 5.7745 0.00000 219 5.8243 0.00000 220 5.8838 0.00000 221 5.9252 0.00000 222 5.9970 0.00000 223 6.0126 0.00000 224 6.1376 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4021 2.00000 2 -28.3926 2.00000 3 -26.0247 2.00000 4 -26.0147 2.00000 5 -25.5744 2.00000 6 -25.5334 2.00000 7 -25.3890 2.00000 8 -25.3516 2.00000 9 -25.2876 2.00000 10 -25.1714 2.00000 11 -25.0430 2.00000 12 -25.0311 2.00000 13 -24.9898 2.00000 14 -24.9676 2.00000 15 -24.5668 2.00000 16 -24.5567 2.00000 17 -24.3126 2.00000 18 -24.2946 2.00000 19 -24.1036 2.00000 20 -24.0868 2.00000 21 -23.9879 2.00000 22 -23.9289 2.00000 23 -23.2313 2.00000 24 -23.2180 2.00000 25 -22.9590 2.00000 26 -22.9566 2.00000 27 -22.4116 2.00000 28 -22.4023 2.00000 29 -21.9510 2.00000 30 -21.9446 2.00000 31 -21.7001 2.00000 32 -21.6150 2.00000 33 -21.5586 2.00000 34 -21.4935 2.00000 35 -20.9418 2.00000 36 -20.8408 2.00000 37 -20.7727 2.00000 38 -20.7451 2.00000 39 -20.6340 2.00000 40 -20.6042 2.00000 41 -14.6603 2.00000 42 -14.5038 2.00000 43 -13.8325 2.00000 44 -13.7947 2.00000 45 -13.7098 2.00000 46 -13.6618 2.00000 47 -13.2424 2.00000 48 -13.1420 2.00000 49 -12.9975 2.00000 50 -12.9877 2.00000 51 -12.7115 2.00000 52 -12.6833 2.00000 53 -12.4299 2.00000 54 -12.3709 2.00000 55 -11.7942 2.00000 56 -11.7940 2.00000 57 -11.4976 2.00000 58 -11.4703 2.00000 59 -11.4464 2.00000 60 -11.2935 2.00000 61 -11.2143 2.00000 62 -11.1260 2.00000 63 -11.0372 2.00000 64 -11.0106 2.00000 65 -10.7424 2.00000 66 -10.6499 2.00000 67 -10.5674 2.00000 68 -10.5498 2.00000 69 -10.3627 2.00000 70 -10.3625 2.00000 71 -10.2431 2.00000 72 -10.1993 2.00000 73 -10.1869 2.00000 74 -10.1259 2.00000 75 -10.0055 2.00000 76 -9.9744 2.00000 77 -9.9342 2.00000 78 -9.8463 2.00000 79 -9.8109 2.00000 80 -9.7670 2.00000 81 -9.6089 2.00000 82 -9.5372 2.00000 83 -9.5176 2.00000 84 -9.4826 2.00000 85 -9.1763 2.00000 86 -9.1551 2.00000 87 -8.6904 2.00000 88 -8.6249 2.00000 89 -8.5527 2.00000 90 -8.5415 2.00000 91 -8.4674 2.00000 92 -8.3941 2.00000 93 -8.2359 2.00000 94 -8.2182 2.00000 95 -8.1890 2.00000 96 -8.1652 2.00000 97 -8.1279 2.00000 98 -8.0774 2.00000 99 -7.9868 2.00000 100 -7.9265 2.00000 101 -7.9062 2.00000 102 -7.8787 2.00000 103 -7.8612 2.00000 104 -7.8298 2.00000 105 -7.7643 2.00000 106 -7.7307 2.00000 107 -7.6661 2.00000 108 -7.6368 2.00000 109 -7.5981 2.00000 110 -7.5936 2.00000 111 -7.5557 2.00000 112 -7.5390 2.00000 113 -7.4614 2.00000 114 -7.4471 2.00000 115 -7.3791 2.00000 116 -7.3636 2.00000 117 -7.1146 2.00000 118 -7.0710 2.00000 119 -6.9385 2.00000 120 -6.8610 2.00000 121 -6.6662 2.00000 122 -6.6444 2.00000 123 -6.6147 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----------------------------------------------------------------------------------- total drift: -0.004736 0.000255 -0.003851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2222670958 eV energy without entropy= -505.2222670958 energy(sigma->0) = -505.22226710 d Force = 0.7421758E-02[ 0.658E-02, 0.826E-02] d Energy = 0.7398264E-02 0.235E-04 d Force = 0.1677871E+02[ 0.168E+02, 0.167E+02] d Ewald = 0.1677869E+02 0.203E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007398 1 .order -0.007422 -0.008260 -0.006583 (g-gl).g = 0.580E-01 g.g = 0.622E-01 gl.gl = 0.334E-01 g(Force) = 0.622E-01 g(Stress)= 0.000E+00 ortho = 0.207E-03 gamma = 1.73557 trial = 0.13202 opt step = 0.52810 (harmonic = 0.65029) maximal distance =0.05323544 next E = -505.235212 (d E = -0.02034) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1067154E-01 (-0.1441553E+01) number of electron 320.0000004 magnetization augmentation part 24.2909375 magnetization free energy = -0.499766905735E+03 energy without entropy= -0.499766905735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2302044E-01 (-0.2513909E-01) number of electron 320.0000004 magnetization augmentation part 24.2925724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9867 0.9867 free energy = -0.499789926175E+03 energy without entropy= -0.499789926175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1534067E-02 (-0.3683630E-03) number of electron 320.0000004 magnetization augmentation part 24.2908077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5718 1.0144 2.1292 free energy = -0.499788392108E+03 energy without entropy= -0.499788392108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3388040E-03 (-0.3943038E-03) number of electron 320.0000004 magnetization augmentation part 24.2904511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 2.2739 0.9930 0.9930 free energy = -0.499788053304E+03 energy without entropy= -0.499788053304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1606224E-04 (-0.6835577E-04) number of electron 320.0000004 magnetization augmentation part 24.2906001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 2.4016 1.1291 1.1291 0.8086 free energy = -0.499788069367E+03 energy without entropy= -0.499788069367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3398432E-05 (-0.1208908E-04) number of electron 320.0000004 magnetization augmentation part 24.2905276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.4016 1.0952 1.0952 1.0676 1.0676 free energy = -0.499788072765E+03 energy without entropy= -0.499788072765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4150934E-06 (-0.1369291E-05) number of electron 320.0000004 magnetization augmentation part 24.2905276 magnetization free energy = -0.499788072350E+03 energy without entropy= -0.499788072350E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6888 2 -41.6888 3 -44.5785 4 -44.5785 5 -99.9416 6 -96.6211 7 -99.9416 8 -96.6211 9 -79.6726 10 -76.1188 11 -79.6726 12 -76.1188 13 -80.0343 14 -76.1246 15 -80.0343 16 -76.1246 17 -79.2811 18 -76.6646 19 -79.2811 20 -76.6646 21 -79.6588 22 -76.4331 23 -79.6588 24 -76.4331 25 -78.5407 26 -76.9584 27 -78.5407 28 -76.9584 29 -78.2213 30 -76.9272 31 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2347469226 eV energy without entropy= -505.2347469226 energy(sigma->0) = -505.23474692 d Force = 0.1257598E-01[ 0.540E-02, 0.197E-01] d Energy = 0.1247983E-01 0.962E-04 d Force = 0.5079657E+02[ 0.511E+02, 0.505E+02] d Ewald = 0.5079639E+02 0.176E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2685344E-02 (-0.2037842E+00) number of electron 320.0000008 magnetization augmentation part 24.2926398 magnetization free energy = -0.499785387421E+03 energy without entropy= -0.499785387421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3215728E-02 (-0.3543048E-02) number of electron 320.0000008 magnetization augmentation part 24.2927740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 0.9814 free energy = -0.499788603150E+03 energy without entropy= -0.499788603150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2194680E-03 (-0.5270992E-04) number of electron 320.0000008 magnetization augmentation part 24.2925928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 1.0169 2.1120 free energy = -0.499788383682E+03 energy without entropy= -0.499788383682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4548425E-04 (-0.5673311E-04) number of electron 320.0000008 magnetization augmentation part 24.2926019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 2.2702 0.9931 0.9931 free energy = -0.499788338197E+03 energy without entropy= -0.499788338197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3730383E-05 (-0.1006624E-04) number of electron 320.0000008 magnetization augmentation part 24.2925845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 2.3989 1.1295 1.1295 0.8060 free energy = -0.499788341928E+03 energy without entropy= -0.499788341928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1506145E-05 (-0.1737203E-05) number of electron 320.0000008 magnetization augmentation part 24.2925845 magnetization free energy = -0.499788343434E+03 energy without entropy= -0.499788343434E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7009 2 -41.7009 3 -44.5748 4 -44.5748 5 -99.9388 6 -96.6286 7 -99.9388 8 -96.6286 9 -79.6640 10 -76.1256 11 -79.6640 12 -76.1256 13 -80.0271 14 -76.1346 15 -80.0271 16 -76.1346 17 -79.2811 18 -76.6765 19 -79.2811 20 -76.6765 21 -79.6614 22 -76.4393 23 -79.6614 24 -76.4393 25 -78.5550 26 -76.9699 27 -78.5550 28 -76.9699 29 -78.2153 30 -76.9276 31 -78.2153 32 -76.9276 33 -77.7558 34 -77.3440 35 -77.7558 36 -77.3440 37 -80.6054 38 -80.5813 39 -80.6054 40 -80.5813 41 -80.6301 42 -80.5504 43 -80.6301 44 -80.5504 45 -81.2888 46 -79.8322 47 -81.2888 48 -79.8322 49 -42.5160 50 -39.9281 51 -42.5160 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0.233E+01 0.426E+01 -.691E-04 -.301E-05 -.159E-02 ----------------------------------------------------------------------------------------------- -.516E+02 -.151E+01 0.195E+03 -.426E-13 -.102E-11 -.191E-11 0.516E+02 0.153E+01 -.195E+03 -.278E-02 -.152E-01 -.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12897 9.68743 15.19324 0.178462 0.022728 -0.094867 3.52374 4.73714 15.19324 0.178462 0.022728 -0.094867 6.74055 9.18590 21.21092 0.048115 0.057640 0.022342 3.13532 4.23561 21.21092 0.048115 0.057640 0.022342 3.15843 8.20126 19.02041 0.057074 -0.046317 0.036463 4.17203 1.30838 12.83774 0.075747 0.090205 -0.000179 6.76367 3.25096 19.02041 0.057074 -0.046317 0.036463 0.56680 6.25868 12.83774 0.075747 0.090205 -0.000179 0.80531 2.46123 18.88464 -0.029453 0.024451 0.045787 6.65929 6.98213 12.22957 0.026176 -0.054009 0.049007 4.41054 7.41152 18.88464 -0.029453 0.024451 0.045787 3.05406 2.03184 12.22957 0.026176 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13.99915 0.054887 0.014724 0.061773 0.36392 7.10246 15.33128 -0.051132 0.006924 -0.021800 0.63341 2.36873 14.58348 0.017509 0.044607 -0.028709 3.96916 2.15216 15.33128 -0.051132 0.006924 -0.021800 4.23864 7.31902 14.58348 0.017509 0.044607 -0.028709 0.98302 1.21408 19.92338 -0.049255 -0.008498 0.004669 0.92165 6.94083 21.50945 0.021011 0.025253 0.043352 4.58825 6.16437 19.92338 -0.049255 -0.008498 0.004669 4.52688 1.99054 21.50945 0.021011 0.025253 0.043352 1.91160 0.05350 20.52416 -0.029238 -0.016159 0.034611 1.85383 8.14779 21.51937 0.004145 0.005011 -0.018118 5.51684 5.00379 20.52416 -0.029238 -0.016159 0.034611 5.45906 3.19749 21.51937 0.004145 0.005011 -0.018118 0.74249 4.97719 20.40019 0.025322 0.031907 -0.023037 0.77487 3.29829 21.58385 0.022875 -0.075996 -0.053818 4.34773 0.02690 20.40019 0.025322 0.031907 -0.023037 4.38011 8.24858 21.58385 0.022875 -0.075996 -0.053818 1.72435 6.11234 19.77706 -0.001889 -0.086870 0.029727 1.64936 2.05356 21.76645 -0.015365 -0.039303 -0.004390 5.32959 1.16204 19.77706 -0.001889 -0.086870 0.029727 5.25459 7.00385 21.76645 -0.015365 -0.039303 -0.004390 2.44797 6.12193 23.00090 -0.002489 0.018302 0.044173 2.37051 3.21467 18.88119 -0.045378 -0.030857 0.018913 6.05320 1.17163 23.00090 -0.002489 0.018302 0.044173 5.97574 8.16496 18.88119 -0.045378 -0.030857 0.018913 6.01738 9.69310 23.71820 0.019668 -0.048315 0.007706 0.37095 8.11119 18.83383 0.026766 -0.003005 -0.002800 2.41214 4.74280 23.71820 0.019668 -0.048315 0.007706 3.97618 3.16090 18.83383 0.026766 -0.003005 -0.002800 ----------------------------------------------------------------------------------- total drift: -0.000903 0.000865 -0.001260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2357081978 eV energy without entropy= -505.2357081978 energy(sigma->0) = -505.23570820 d Force = 0.9756802E-03[-0.827E-04, 0.203E-02] d Energy = 0.9612752E-03 0.144E-04 d Force = 0.1930549E+02[ 0.194E+02, 0.193E+02] d Ewald = 0.1930549E+02-0.856E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3377628E-02 (-0.1386157E+00) number of electron 320.0000010 magnetization augmentation part 24.2912546 magnetization free energy = -0.499791719555E+03 energy without entropy= -0.499791719555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2328207E-02 (-0.2621560E-02) number of electron 320.0000010 magnetization augmentation part 24.2920903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 1.0754 free energy = -0.499794047762E+03 energy without entropy= -0.499794047762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2112315E-03 (-0.4621381E-04) number of electron 320.0000010 magnetization augmentation part 24.2915974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0365 2.0778 free energy = -0.499793836531E+03 energy without entropy= -0.499793836531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3775779E-04 (-0.3921896E-04) number of electron 320.0000010 magnetization augmentation part 24.2915245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 2.2390 1.0150 1.0150 free energy = -0.499793798773E+03 energy without entropy= -0.499793798773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 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-.346E+02 0.183E+02 -.345E+01 0.410E+02 -.206E+02 -.866E+00 -.635E+01 0.233E+01 0.427E+01 -.528E-04 0.962E-04 -.743E-03 ----------------------------------------------------------------------------------------------- -.517E+02 -.207E+01 0.195E+03 0.703E-12 0.174E-12 0.519E-11 0.518E+02 0.209E+01 -.195E+03 -.277E-01 -.150E-01 -.155E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12942 9.68669 15.19334 0.157948 0.016104 -0.091254 3.52419 4.73640 15.19334 0.157948 0.016104 -0.091254 6.74165 9.18632 21.21082 0.041498 0.053406 0.024936 3.13642 4.23603 21.21082 0.041498 0.053406 0.024936 3.15877 8.20139 19.02108 0.020349 0.056088 0.014984 4.17328 1.30906 12.83651 0.011629 -0.021282 0.032787 6.76401 3.25109 19.02108 0.020349 0.056088 0.014984 0.56805 6.25935 12.83651 0.011629 -0.021282 0.032787 0.80586 2.46361 18.88575 -0.004071 -0.002708 0.038649 6.65939 6.98111 12.22965 0.012914 -0.038051 0.029670 4.41109 7.41390 18.88575 -0.004071 -0.002708 0.038649 3.05416 2.03081 12.22965 0.012914 -0.038051 0.029670 3.10081 8.66475 20.52434 -0.023205 0.041790 0.036615 4.47503 0.02786 12.20047 0.005673 -0.045034 0.021897 6.70605 3.71445 20.52434 -0.023205 0.041790 0.036615 0.86980 4.97815 12.20047 0.005673 -0.045034 0.021897 3.16240 9.41469 18.23296 -0.010251 0.016826 -0.017625 3.77499 0.98746 14.32137 -0.016571 -0.030223 0.043684 6.76764 4.46440 18.23296 -0.010251 0.016826 -0.017625 0.16975 5.93776 14.32137 -0.016571 -0.030223 0.043684 1.99030 7.31997 18.77973 0.026736 0.031190 0.041755 5.38397 2.19366 12.90895 -0.012619 0.017435 -0.032551 5.59553 2.36968 18.77973 0.026736 0.031190 0.041755 1.77873 7.14396 12.90895 -0.012619 0.017435 -0.032551 1.10093 0.55560 16.79165 -0.018309 -0.038897 -0.010145 5.75260 8.58841 14.04132 0.030900 0.008576 0.048644 4.70617 5.50590 16.79165 -0.018309 -0.038897 -0.010145 2.14736 3.63812 14.04132 0.030900 0.008576 0.048644 1.78423 5.00065 16.34762 0.008897 0.025486 -0.077103 5.04198 4.64739 13.89708 -0.024684 0.001048 0.049495 5.38947 0.05036 16.34762 0.008897 0.025486 -0.077103 1.43675 9.59769 13.89708 -0.024684 0.001048 0.049495 0.69187 7.81848 15.99185 -0.047490 0.019081 -0.022595 7.00663 1.90610 14.82690 -0.027075 -0.014418 0.014851 4.29710 2.86819 15.99185 -0.047490 0.019081 -0.022595 3.40139 6.85639 14.82690 -0.027075 -0.014418 0.014851 1.10751 0.60740 20.72280 0.032894 0.029455 0.041852 1.00677 7.82939 21.94930 -0.030233 0.003525 -0.027287 4.71275 5.55769 20.72280 0.032894 0.029455 0.041852 4.61200 2.87910 21.94930 -0.030233 0.003525 -0.027287 1.55508 5.51785 20.58641 -0.016361 0.072182 0.041335 1.63104 3.01122 22.01139 0.003216 -0.019453 -0.030112 5.16032 0.56756 20.58641 -0.016361 0.072182 0.041335 5.23627 7.96151 22.01139 0.003216 -0.019453 -0.030112 2.93586 5.27932 23.09587 0.017618 0.009202 -0.063548 3.19746 3.45497 19.36238 0.014010 -0.011686 0.003458 6.54110 0.32903 23.09587 0.017618 0.009202 -0.063548 6.80269 8.40527 19.36238 0.014010 -0.011686 0.003458 1.12721 1.50510 16.99442 -0.070302 0.002289 -0.095448 6.15851 7.92522 13.38740 -0.002095 -0.003361 -0.074999 4.73244 6.45540 16.99442 -0.070302 0.002289 -0.095448 2.55327 2.97493 13.38740 -0.002095 -0.003361 -0.074999 1.92538 0.17087 17.15560 -0.037700 -0.077932 0.013799 5.21351 9.13178 13.37251 0.018507 -0.015657 -0.017659 5.53062 5.12117 17.15560 -0.037700 -0.077932 0.013799 1.60828 4.18149 13.37251 0.018507 -0.015657 -0.017659 1.12053 5.13776 15.60760 -0.006631 0.012318 0.018745 5.90908 5.11739 14.02745 -0.029105 0.011805 -0.005853 4.72577 0.18746 15.60760 -0.006631 0.012318 0.018745 2.30385 0.16709 14.02745 -0.029105 0.011805 -0.005853 1.76337 5.85087 16.82549 -0.030565 -0.009842 0.016424 5.19355 3.83620 13.34350 0.014787 -0.023507 -0.037274 5.36861 0.90057 16.82549 -0.030565 -0.009842 0.016424 1.58831 8.78649 13.34350 0.014787 -0.023507 -0.037274 1.63952 7.86021 15.73101 -0.009243 0.068368 0.041333 6.40054 2.00810 13.99950 0.034959 0.015156 0.042916 5.24475 2.90992 15.73101 -0.009243 0.068368 0.041333 2.79531 6.95839 13.99950 0.034959 0.015156 0.042916 0.36299 7.10228 15.33075 -0.043112 0.021449 -0.011467 0.63439 2.36885 14.58327 -0.023181 0.022043 -0.013259 3.96822 2.15198 15.33075 -0.043112 0.021449 -0.011467 4.23963 7.31915 14.58327 -0.023181 0.022043 -0.013259 0.98231 1.21441 19.92202 -0.043925 -0.014389 0.012000 0.92243 6.94154 21.51048 0.017112 0.002731 0.031798 4.58755 6.16470 19.92202 -0.043925 -0.014389 0.012000 4.52767 1.99125 21.51048 0.017112 0.002731 0.031798 1.91139 0.05429 20.52340 -0.014899 -0.024152 0.029507 1.85414 8.14871 21.51888 -0.000141 0.001140 -0.013691 5.51662 5.00459 20.52340 -0.014899 -0.024152 0.029507 5.45938 3.19842 21.51888 -0.000141 0.001140 -0.013691 0.74317 4.97769 20.40112 0.017131 0.026126 -0.022854 0.77527 3.29825 21.58512 0.010812 -0.070285 -0.059985 4.34841 0.02739 20.40112 0.017131 0.026126 -0.022854 4.38051 8.24855 21.58512 0.010812 -0.070285 -0.059985 1.72452 6.11191 19.77865 0.003972 -0.067614 0.005184 1.64870 2.05267 21.76519 -0.013716 -0.025645 -0.001081 5.32976 1.16161 19.77865 0.003972 -0.067614 0.005184 5.25393 7.00296 21.76519 -0.013716 -0.025645 -0.001081 2.44739 6.12009 23.00270 -0.007334 0.030142 0.041818 2.36943 3.21437 18.88233 -0.028026 -0.027326 0.026453 6.05263 1.16980 23.00270 -0.007334 0.030142 0.041818 5.97466 8.16466 18.88233 -0.028026 -0.027326 0.026453 6.02116 9.69030 23.71901 0.044402 -0.022565 -0.021100 0.37016 8.11200 18.83358 0.044879 -0.010930 -0.017696 2.41592 4.74001 23.71901 0.044402 -0.022565 -0.021100 3.97539 3.16171 18.83358 0.044879 -0.010930 -0.017696 ----------------------------------------------------------------------------------- total drift: -0.001674 0.001132 0.000404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2419493673 eV energy without entropy= -505.2419493673 energy(sigma->0) = -505.24194937 d Force = 0.6242291E-02[ 0.466E-02, 0.782E-02] d Energy = 0.6241170E-02 0.112E-05 d Force = 0.1027729E+02[ 0.103E+02, 0.102E+02] d Ewald = 0.1027730E+02-0.441E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006241 1 .order -0.006242 -0.007823 -0.004662 (g-gl).g = 0.280E-01 g.g = 0.327E-01 gl.gl = 0.622E-01 g(Force) = 0.327E-01 g(Stress)= 0.000E+00 ortho =-0.555E-03 gamma = 0.44939 trial = 0.24107 opt step = 0.59653 (harmonic = 0.59653) maximal distance =0.02749176 next E = -505.245387 (d E = -0.00968) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2256646E-02 (-0.3008739E+00) number of electron 320.0000009 magnetization augmentation part 24.2892929 magnetization free energy = -0.499791542127E+03 energy without entropy= -0.499791542127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5062781E-02 (-0.5686290E-02) number of electron 320.0000009 magnetization augmentation part 24.2907617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 1.0759 free energy = -0.499796604908E+03 energy without entropy= -0.499796604908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4669933E-03 (-0.9918809E-04) number of electron 320.0000009 magnetization augmentation part 24.2898851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 1.0332 2.0918 free energy = -0.499796137915E+03 energy without entropy= -0.499796137915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8852788E-04 (-0.8590797E-04) number of electron 320.0000009 magnetization augmentation part 24.2897300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 2.2354 1.0231 1.0231 free energy = -0.499796049387E+03 energy without entropy= -0.499796049387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5241738E-05 (-0.1469266E-04) number of electron 320.0000009 magnetization augmentation part 24.2898026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.3605 1.1845 1.1845 0.7954 free energy = -0.499796054629E+03 energy without entropy= -0.499796054629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1699038E-05 (-0.2574339E-05) number of electron 320.0000009 magnetization augmentation part 24.2898026 magnetization free energy = -0.499796056328E+03 energy without entropy= -0.499796056328E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6933 2 -41.6933 3 -44.5698 4 -44.5698 5 -99.9298 6 -96.6371 7 -99.9298 8 -96.6371 9 -79.6785 10 -76.1407 11 -79.6785 12 -76.1407 13 -80.0079 14 -76.1277 15 -80.0079 16 -76.1277 17 -79.2477 18 -76.6590 19 -79.2477 20 -76.6590 21 -79.6567 22 -76.4885 23 -79.6567 24 -76.4885 25 -78.5697 26 -76.9586 27 -78.5697 28 -76.9586 29 -78.1762 30 -76.9311 31 -78.1762 32 -76.9311 33 -77.7559 34 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20.40248 0.005417 0.017805 -0.022464 4.38110 8.24849 21.58699 -0.007457 -0.061771 -0.069315 1.72477 6.11127 19.78100 0.012811 -0.038739 -0.031594 1.64773 2.05135 21.76334 -0.011288 -0.005824 0.003628 5.33000 1.16098 19.78100 0.012811 -0.038739 -0.031594 5.25296 7.00165 21.76334 -0.011288 -0.005824 0.003628 2.44655 6.11739 23.00536 -0.013480 0.045837 0.038498 2.36784 3.21393 18.88403 -0.002490 -0.021990 0.037313 6.05178 1.16709 23.00536 -0.013480 0.045837 0.038498 5.97307 8.16423 18.88403 -0.002490 -0.021990 0.037313 6.02672 9.68618 23.72020 0.081235 0.015942 -0.063932 0.36899 8.11320 18.83320 0.071749 -0.022674 -0.039914 2.42149 4.73589 23.72020 0.081235 0.015942 -0.063932 3.97423 3.16290 18.83320 0.071749 -0.022674 -0.039914 ----------------------------------------------------------------------------------- total drift: -0.001469 0.001413 -0.003094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2452893550 eV energy without entropy= -505.2452893550 energy(sigma->0) = -505.24528936 d Force = 0.3354380E-02[-0.165E-03, 0.687E-02] d Energy = 0.3339988E-02 0.144E-04 d Force = 0.1525749E+02[ 0.153E+02, 0.152E+02] d Ewald = 0.1525752E+02-0.313E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3558973E-02 (-0.1780814E+00) number of electron 320.0000008 magnetization augmentation part 24.2892007 magnetization free energy = -0.499799613601E+03 energy without entropy= -0.499799613601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2962287E-02 (-0.3449100E-02) number of electron 320.0000008 magnetization augmentation part 24.2899345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.499802575889E+03 energy without entropy= -0.499802575889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2170539E-03 (-0.6589056E-04) number of electron 320.0000008 magnetization augmentation part 24.2891696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 1.0403 1.8350 free energy = -0.499802358835E+03 energy without entropy= -0.499802358835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4607739E-04 (-0.4849769E-04) number of electron 320.0000008 magnetization augmentation part 24.2889906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.2168 0.9773 0.9773 free energy = -0.499802312757E+03 energy without entropy= -0.499802312757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2823799E-06 (-0.7936650E-05) number of electron 320.0000008 magnetization augmentation part 24.2889906 magnetization free energy = -0.499802312475E+03 energy without entropy= -0.499802312475E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6904 2 -41.6904 3 -44.5623 4 -44.5623 5 -99.9256 6 -96.6466 7 -99.9256 8 -96.6466 9 -79.6633 10 -76.1489 11 -79.6633 12 -76.1489 13 -80.0006 14 -76.1419 15 -80.0006 16 -76.1419 17 -79.2626 18 -76.6721 19 -79.2626 20 -76.6721 21 -79.6475 22 -76.4894 23 -79.6475 24 -76.4894 25 -78.5771 26 -76.9576 27 -78.5771 28 -76.9576 29 -78.1585 30 -76.9389 31 -78.1585 32 -76.9389 33 -77.7625 34 -77.3815 35 -77.7625 36 -77.3815 37 -80.5929 38 -80.5597 39 -80.5929 40 -80.5597 41 -80.6263 42 -80.5223 43 -80.6263 44 -80.5223 45 -81.2767 46 -79.8134 47 -81.2767 48 -79.8134 49 -42.5414 50 -39.9018 51 -42.5414 52 -39.9018 53 -42.2312 54 -39.9255 55 -42.2312 56 -39.9255 57 -41.2496 58 -40.3018 59 -41.2496 60 -40.3018 61 -42.1145 62 -40.2334 63 -42.1145 64 -40.2334 65 -41.6545 66 -40.1114 67 -41.6545 68 -40.1114 69 -40.5053 70 -40.9629 71 -40.5053 72 -40.9629 73 -43.4705 74 -44.0896 75 -43.4705 76 -44.0896 77 -43.9875 78 -43.8679 79 -43.9875 80 -43.8679 81 -44.0916 82 -43.9212 83 -44.0916 84 -43.9212 85 -43.4357 86 -44.0173 87 -43.4357 88 -44.0173 89 -45.0307 90 -43.1734 91 -45.0307 92 -43.1734 93 -45.0735 94 -43.2007 95 -45.0735 96 -43.2007 E-fermi : -2.2507 XC(G=0): -4.2057 alpha+bet : -3.1374 Fermi energy: -2.2506769115 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288320 Edisp (eV): -5.45048 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 81371.21586 81871.86258-88455.36409 -465.06252 212.97477 584.91512 Hartree 86115.88925 86517.05025-80606.64777 -314.34623 100.36246 342.39720 E(xc) -1471.22557 -1470.66919 -1473.95185 -0.58277 0.37442 1.70678 Local ************************164698.37628 768.08422 -281.46041 -884.91133 n-local -841.40410 -835.99519 -859.57786 -2.62128 -2.04732 2.18779 augment 207.52024 208.37829 219.83104 0.55061 -2.18185 -2.49931 Kinetic 6076.00255 6079.17792 6267.98397 10.70913 -27.12306 -43.13864 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83089 -6.85717 -5.92076 0.14409 -0.04846 0.06561 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0.419E+02 0.437E+02 -.243E+03 -.461E+02 -.485E+02 0.248E+03 0.424E+01 0.485E+01 -.534E+01 0.289E-03 0.310E-03 0.778E-03 -.347E+02 0.183E+02 -.320E+01 0.411E+02 -.207E+02 -.113E+01 -.635E+01 0.233E+01 0.429E+01 0.275E-03 0.485E-04 -.211E-02 0.419E+02 0.437E+02 -.243E+03 -.461E+02 -.485E+02 0.248E+03 0.424E+01 0.485E+01 -.534E+01 0.289E-03 0.310E-03 0.778E-03 -.347E+02 0.183E+02 -.320E+01 0.411E+02 -.207E+02 -.113E+01 -.635E+01 0.233E+01 0.429E+01 0.275E-03 0.488E-04 -.211E-02 ----------------------------------------------------------------------------------------------- -.523E+02 -.327E+01 0.196E+03 0.711E-12 -.249E-13 -.319E-11 0.524E+02 0.328E+01 -.196E+03 -.277E-01 -.187E-02 -.258E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.13227 9.68484 15.19247 0.078153 0.004246 -0.067650 3.52704 4.73455 15.19247 0.078153 0.004246 -0.067650 6.74495 9.18804 21.21092 0.020491 0.035781 0.025815 3.13971 4.23774 21.21092 0.020491 0.035781 0.025815 3.15921 8.20444 19.02259 -0.003898 0.061169 0.048240 4.17545 1.30836 12.83434 -0.067969 -0.120230 0.086746 6.76445 3.25414 19.02259 -0.003898 0.061169 0.048240 0.57021 6.25866 12.83434 -0.067969 -0.120230 0.086746 0.80775 2.46927 18.88903 -0.009168 -0.008927 0.022899 6.65956 6.97825 12.22985 -0.007858 -0.024808 0.001187 4.41298 7.41956 18.88903 -0.009168 -0.008927 0.022899 3.05432 2.02795 12.22985 -0.007858 -0.024808 0.001187 3.10066 8.66869 20.52680 -0.022843 0.041395 0.006590 4.47760 0.02666 12.19918 0.018915 -0.037568 0.022257 6.70589 3.71840 20.52680 -0.022843 0.041395 0.006590 0.87237 4.97696 12.19918 0.018915 -0.037568 0.022257 3.16064 9.41781 18.23387 -0.010762 -0.000940 -0.011502 3.77382 0.98214 14.32024 -0.001146 0.023091 0.017291 6.76588 4.46752 18.23387 -0.010762 -0.000940 -0.011502 0.16859 5.93244 14.32024 -0.001146 0.023091 0.017291 1.99181 7.32045 18.78352 0.048566 0.054223 0.023118 5.38245 2.19312 12.90807 0.049136 0.057177 -0.028202 5.59705 2.37016 18.78352 0.048566 0.054223 0.023118 1.77721 7.14342 12.90807 0.049136 0.057177 -0.028202 1.09095 0.55169 16.79955 -0.004268 -0.036673 -0.010187 5.75373 8.58156 14.04433 -0.021860 0.038720 -0.082975 4.69618 5.50198 16.79955 -0.004268 -0.036673 -0.010187 2.14849 3.63127 14.04433 -0.021860 0.038720 -0.082975 1.77542 5.00556 16.33532 0.088017 0.073095 0.034292 5.04017 4.64489 13.89712 0.008581 -0.036531 0.006931 5.38065 0.05526 16.33532 0.088017 0.073095 0.034292 1.43493 9.59519 13.89712 0.008581 -0.036531 0.006931 0.68961 7.81931 15.99107 -0.031009 -0.004545 -0.050475 7.00821 1.90238 14.82597 0.089471 0.028071 0.047106 4.29484 2.86902 15.99107 -0.031009 -0.004545 -0.050475 3.40298 6.85268 14.82597 0.089471 0.028071 0.047106 1.10745 0.60925 20.72032 0.009644 0.034878 0.044361 1.00768 7.83105 21.94938 -0.008098 0.051503 -0.012857 4.71268 5.55954 20.72032 0.009644 0.034878 0.044361 4.61291 2.88075 21.94938 -0.008098 0.051503 -0.012857 1.55614 5.51979 20.58980 -0.020244 0.022909 0.086373 1.63221 3.00868 22.01089 0.019981 -0.024358 -0.027450 5.16138 0.56950 20.58980 -0.020244 0.022909 0.086373 5.23744 7.95897 22.01089 0.019981 -0.024358 -0.027450 2.94234 5.27903 23.09764 -0.026659 -0.009855 -0.034494 3.19701 3.45615 19.36221 0.000144 -0.007392 0.002159 6.54757 0.32874 23.09764 -0.026659 -0.009855 -0.034494 6.80225 8.40645 19.36221 0.000144 -0.007392 0.002159 1.12892 1.50542 16.97994 -0.066739 -0.002959 -0.093958 6.15641 7.92199 13.38227 0.000599 0.011303 -0.026093 4.73415 6.45572 16.97994 -0.066739 -0.002959 -0.093958 2.55118 2.97170 13.38227 0.000599 0.011303 -0.026093 1.91998 0.16817 17.15560 -0.048853 -0.066953 0.015267 5.21364 9.12900 13.37568 0.057953 -0.056492 0.051691 5.52521 5.11846 17.15560 -0.048853 -0.066953 0.015267 1.60841 4.17871 13.37568 0.057953 -0.056492 0.051691 1.11563 5.16696 15.59740 -0.036844 -0.009109 -0.042548 5.90619 5.11760 14.02680 -0.021754 0.003963 -0.014088 4.72087 0.21666 15.59740 -0.036844 -0.009109 -0.042548 2.30096 0.16730 14.02680 -0.021754 0.003963 -0.014088 1.76576 5.84494 16.83462 -0.035077 -0.067536 -0.028173 5.19395 3.83125 13.34481 0.004497 0.027378 -0.004955 5.37099 0.89465 16.83462 -0.035077 -0.067536 -0.028173 1.58871 8.78155 13.34481 0.004497 0.027378 -0.004955 1.63875 7.86207 15.73314 -0.051140 0.047751 0.046100 6.40709 2.00574 14.00061 -0.023403 0.016494 -0.010122 5.24399 2.91177 15.73314 -0.051140 0.047751 0.046100 2.80186 6.95604 14.00061 -0.023403 0.016494 -0.010122 0.36012 7.10238 15.32943 -0.020618 0.055162 0.009290 0.63590 2.36904 14.58284 -0.057244 0.000395 0.008235 3.96536 2.15208 15.32943 -0.020618 0.055162 0.009290 4.24114 7.31934 14.58284 -0.057244 0.000395 0.008235 0.97999 1.21496 19.91876 -0.031725 -0.014196 0.018229 0.92464 6.94299 21.51336 0.007535 -0.033265 0.010843 4.58523 6.16526 19.91876 -0.031725 -0.014196 0.018229 4.52988 1.99270 21.51336 0.007535 -0.033265 0.010843 1.91092 0.05590 20.52169 0.004244 -0.029316 0.023771 1.85488 8.15108 21.51750 -0.009645 -0.006165 -0.002770 5.51615 5.00620 20.52169 0.004244 -0.029316 0.023771 5.46012 3.20078 21.51750 -0.009645 -0.006165 -0.002770 0.74502 4.97922 20.40324 0.003342 0.013367 -0.010595 0.77622 3.29735 21.58753 -0.001370 -0.056502 -0.066225 4.35026 0.02892 20.40324 0.003342 0.013367 -0.010595 4.38146 8.24764 21.58753 -0.001370 -0.056502 -0.066225 1.72513 6.11027 19.78242 0.022834 -0.018763 -0.040052 1.64683 2.05026 21.76194 -0.004190 -0.011573 0.001773 5.33037 1.15997 19.78242 0.022834 -0.018763 -0.040052 5.25206 7.00055 21.76194 -0.004190 -0.011573 0.001773 2.44571 6.11589 23.00793 0.006054 0.016326 0.039674 2.36657 3.21330 18.88583 -0.004150 -0.025556 0.035223 6.05095 1.16559 23.00793 0.006054 0.016326 0.039674 5.97180 8.16360 18.88583 -0.004150 -0.025556 0.035223 6.03212 9.68319 23.72029 0.070496 0.005529 -0.050314 0.36903 8.11383 18.83239 0.039882 -0.013716 -0.019773 2.42688 4.73289 23.72029 0.070496 0.005529 -0.050314 3.97426 3.16353 18.83239 0.039882 -0.013716 -0.019773 ----------------------------------------------------------------------------------- total drift: 0.000058 0.000733 -0.003058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2527924154 eV energy without entropy= -505.2527924154 energy(sigma->0) = -505.25279242 d Force = 0.7528807E-02[ 0.608E-02, 0.898E-02] d Energy = 0.7503060E-02 0.257E-04 d Force = 0.1117562E+02[ 0.112E+02, 0.111E+02] d Ewald = 0.1117563E+02-0.103E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007503 1 .order -0.007529 -0.008981 -0.006077 (g-gl).g = 0.331E-01 g.g = 0.334E-01 gl.gl = 0.327E-01 g(Force) = 0.334E-01 g(Stress)= 0.000E+00 ortho =-0.464E-03 gamma = 1.01263 trial = 0.27265 opt step = 0.84325 (harmonic = 0.84325) maximal distance =0.03964266 next E = -505.259177 (d E = -0.01389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8147305E-02 (-0.7779984E+00) number of electron 320.0000000 magnetization augmentation part 24.2869774 magnetization free energy = -0.499794165453E+03 energy without entropy= -0.499794165453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1301412E-01 (-0.1513612E-01) number of electron 320.0000000 magnetization augmentation part 24.2892465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 1.0236 free energy = -0.499807179576E+03 energy without entropy= -0.499807179576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9797910E-03 (-0.2919038E-03) number of electron 320.0000000 magnetization augmentation part 24.2870297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 1.0387 1.8445 free energy = -0.499806199785E+03 energy without entropy= -0.499806199785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2175512E-03 (-0.2166541E-03) number of electron 320.0000000 magnetization augmentation part 24.2865344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.2214 0.9774 0.9774 free energy = -0.499805982234E+03 energy without entropy= -0.499805982234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7051582E-05 (-0.3533485E-04) number of electron 320.0000000 magnetization augmentation part 24.2864129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.4450 1.1090 1.1090 0.7971 free energy = -0.499805975182E+03 energy without entropy= -0.499805975182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2903485E-05 (-0.9053151E-05) number of electron 320.0000000 magnetization augmentation part 24.2864129 magnetization free energy = -0.499805978085E+03 energy without entropy= -0.499805978085E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6859 2 -41.6859 3 -44.5441 4 -44.5441 5 -99.9156 6 -96.6674 7 -99.9156 8 -96.6674 9 -79.6299 10 -76.1659 11 -79.6299 12 -76.1659 13 -79.9852 14 -76.1752 15 -79.9852 16 -76.1752 17 -79.2927 18 -76.7039 19 -79.2927 20 -76.7039 21 -79.6250 22 -76.4915 23 -79.6250 24 -76.4915 25 -78.5974 26 -76.9587 27 -78.5974 28 -76.9587 29 -78.1141 30 -76.9579 31 -78.1141 32 -76.9579 33 -77.7785 34 -77.4062 35 -77.7785 36 -77.4062 37 -80.5745 38 -80.5368 39 -80.5745 40 -80.5368 41 -80.6219 42 -80.4909 43 -80.6219 44 -80.4909 45 -81.2669 46 -79.7852 47 -81.2669 48 -79.7852 49 -42.5316 50 -39.8810 51 -42.5316 52 -39.8810 53 -42.2501 54 -39.9422 55 -42.2501 56 -39.9422 57 -41.1760 58 -40.3172 59 -41.1760 60 -40.3172 61 -42.1170 62 -40.2330 63 -42.1170 64 -40.2330 65 -41.6708 66 -40.1649 67 -41.6708 68 -40.1649 69 -40.5308 70 -40.9887 71 -40.5308 72 -40.9887 73 -43.4503 74 -44.0698 75 -43.4503 76 -44.0698 77 -43.9648 78 -43.8397 79 -43.9648 80 -43.8397 81 -44.0819 82 -43.8939 83 -44.0819 84 -43.8939 85 -43.4436 86 -43.9861 87 -43.4436 88 -43.9861 89 -45.0013 90 -43.1415 91 -45.0013 92 -43.1415 93 -45.0703 94 -43.1612 95 -45.0703 96 -43.1612 E-fermi : -2.2513 XC(G=0): -4.2109 alpha+bet : -3.1374 Fermi energy: -2.2512752373 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3664 2.00000 2 -28.3473 2.00000 3 -25.9832 2.00000 4 -25.9639 2.00000 5 -25.5497 2.00000 6 -25.4718 2.00000 7 -25.3594 2.00000 8 -25.2950 2.00000 9 -25.2891 2.00000 10 -25.1248 2.00000 11 -25.1017 2.00000 12 -25.0611 2.00000 13 -24.9548 2.00000 14 -24.9028 2.00000 15 -24.4926 2.00000 16 -24.4895 2.00000 17 -24.2416 2.00000 18 -24.2102 2.00000 19 -24.1912 2.00000 20 -24.1788 2.00000 21 -23.9452 2.00000 22 -23.8505 2.00000 23 -23.3217 2.00000 24 -23.2994 2.00000 25 -22.8755 2.00000 26 -22.8621 2.00000 27 -22.4437 2.00000 28 -22.4182 2.00000 29 -22.0324 2.00000 30 -22.0286 2.00000 31 -21.7570 2.00000 32 -21.6721 2.00000 33 -21.5723 2.00000 34 -21.5371 2.00000 35 -21.0942 2.00000 36 -20.9099 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Kinetic 6076.54043 6078.95043 6267.49648 10.39025 -25.74253 -42.97518 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.83956 -6.84454 -5.91364 0.13607 -0.05449 0.07165 ------------------------------------------------------------------------------------- Total 4.14411 3.73584 -2.28211 -3.07850 0.54362 0.76573 in kB 3.57721 3.22479 -1.96992 -2.65737 0.46925 0.66098 external pressure = 1.61 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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----------------------------------------------------------------------------------- 7.13685 9.68325 15.19035 -0.025078 0.000648 -0.029095 3.53161 4.73295 15.19035 -0.025078 0.000648 -0.029095 6.74846 9.19034 21.21146 -0.002940 0.012059 0.020933 3.14322 4.24004 21.21146 -0.002940 0.012059 0.020933 3.15908 8.21043 19.02371 0.059633 -0.247093 0.189386 4.17611 1.30482 12.83363 -0.030953 0.023181 0.097066 6.76431 3.26013 19.02371 0.059633 -0.247093 0.189386 0.57087 6.25511 12.83363 -0.030953 0.023181 0.097066 0.81001 2.47378 18.89248 -0.095601 0.060597 0.010615 6.65960 6.97541 12.23005 -0.014099 -0.043288 -0.000796 4.41524 7.42407 18.89248 -0.095601 0.060597 0.010615 3.05437 2.02512 12.23005 -0.014099 -0.043288 -0.000796 3.10014 8.67279 20.52942 -0.019552 0.062258 -0.033014 4.48016 0.02540 12.19854 0.029019 -0.088901 -0.001468 6.70538 3.72250 20.52942 -0.019552 0.062258 -0.033014 0.87492 4.97569 12.19854 0.029019 -0.088901 -0.001468 3.15886 9.41949 18.23526 -0.010687 0.156777 -0.112488 3.77272 0.97749 14.31949 0.001102 0.047959 0.010251 6.76410 4.46920 18.23526 -0.010687 0.156777 -0.112488 0.16749 5.92779 14.31949 0.001102 0.047959 0.010251 1.99382 7.32138 18.78751 0.062218 0.100294 -0.000618 5.38223 2.19400 12.90670 -0.002332 -0.008304 -0.008643 5.59906 2.37108 18.78751 0.062218 0.100294 -0.000618 1.77699 7.14430 12.90670 -0.002332 -0.008304 -0.008643 1.08174 0.54706 16.80659 0.003270 0.050013 -0.005202 5.75442 8.57602 14.04647 -0.022007 0.021558 -0.174182 4.68697 5.49736 16.80659 0.003270 0.050013 -0.005202 2.14919 3.62573 14.04647 -0.022007 0.021558 -0.174182 1.76873 5.01193 16.32519 0.081595 -0.019926 -0.041603 5.03818 4.64208 13.89753 0.073536 -0.041757 -0.031666 5.37397 0.06163 16.32519 0.081595 -0.019926 -0.041603 1.43294 9.59237 13.89753 0.073536 -0.041757 -0.031666 0.68708 7.82003 15.98959 -0.032837 -0.008678 -0.052987 7.01092 1.89946 14.82554 0.110182 0.023734 0.090242 4.29231 2.86973 15.98959 -0.032837 -0.008678 -0.052987 3.40569 6.84975 14.82554 0.110182 0.023734 0.090242 1.10754 0.61170 20.71866 0.009514 0.005874 0.051724 1.00824 7.83328 21.94922 0.011122 0.062741 -0.008265 4.71277 5.56200 20.71866 0.009514 0.005874 0.051724 4.61348 2.88298 21.94922 0.011122 0.062741 -0.008265 1.55687 5.52219 20.59420 -0.033152 -0.014281 0.089717 1.63369 3.00577 22.01003 0.007924 0.002544 -0.028825 5.16211 0.57189 20.59420 -0.033152 -0.014281 0.089717 5.23893 7.95606 22.01003 0.007924 0.002544 -0.028825 2.94803 5.27802 23.09894 -0.054710 0.071770 -0.060587 3.19603 3.45718 19.36229 0.076326 -0.014934 -0.024859 6.55327 0.32772 23.09894 -0.054710 0.071770 -0.060587 6.80127 8.40747 19.36229 0.076326 -0.014934 -0.024859 1.12939 1.50619 16.96527 -0.062999 -0.096908 -0.098572 6.15452 7.91905 13.37676 -0.001562 0.032807 0.029097 4.73463 6.45648 16.96527 -0.062999 -0.096908 -0.098572 2.54928 2.96875 13.37676 -0.001562 0.032807 0.029097 1.91428 0.16451 17.15580 -0.053570 -0.047827 0.018208 5.21461 9.12565 13.37914 0.066328 -0.066185 0.084245 5.51952 5.11481 17.15580 -0.053570 -0.047827 0.018208 1.60937 4.17535 13.37914 0.066328 -0.066185 0.084245 1.11020 5.19378 15.58723 0.018310 -0.047244 -0.011263 5.90332 5.11798 14.02604 -0.037985 -0.013706 -0.021532 4.71544 0.24349 15.58723 0.018310 -0.047244 -0.011263 2.29809 0.16768 14.02604 -0.037985 -0.013706 -0.021532 1.76741 5.83770 16.84216 -0.036836 0.025826 0.017385 5.19446 3.82700 13.34580 -0.006517 0.047096 0.012672 5.37264 0.88740 16.84216 -0.036836 0.025826 0.017385 1.58923 8.77730 13.34580 -0.006517 0.047096 0.012672 1.63740 7.86470 15.73585 -0.070996 0.021782 0.040441 6.41315 2.00383 14.00183 -0.083272 0.017543 -0.061512 5.24263 2.91440 15.73585 -0.070996 0.021782 0.040441 2.80792 6.95413 14.00183 -0.083272 0.017543 -0.061512 0.35701 7.10315 15.32828 0.002068 0.081018 0.020620 0.63602 2.36905 14.58258 -0.006701 0.023109 0.006781 3.96225 2.15285 15.32828 0.002068 0.081018 0.020620 4.24125 7.31934 14.58258 -0.006701 0.023109 0.006781 0.97731 1.21512 19.91612 -0.022403 0.003328 0.010616 0.92684 6.94385 21.51623 -0.000489 -0.038225 0.003188 4.58254 6.16542 19.91612 -0.022403 0.003328 0.010616 4.53208 1.99355 21.51623 -0.000489 -0.038225 0.003188 1.91059 0.05682 20.52046 -0.000715 -0.014855 0.028248 1.85547 8.15317 21.51612 -0.017355 -0.009845 0.007209 5.51582 5.00711 20.52046 -0.000715 -0.014855 0.028248 5.46070 3.20288 21.51612 -0.017355 -0.009845 0.007209 0.74680 4.98089 20.40484 0.000495 0.005059 0.015138 0.77698 3.29556 21.58867 0.011087 -0.045769 -0.059747 4.35203 0.03059 20.40484 0.000495 0.005059 0.015138 4.38221 8.24585 21.58867 0.011087 -0.045769 -0.059747 1.72589 6.10817 19.78537 0.043954 0.022677 -0.056851 1.64494 2.04796 21.75903 0.010697 -0.023656 -0.002165 5.33112 1.15787 19.78537 0.043954 0.022677 -0.056851 5.25018 6.99825 21.75903 0.010697 -0.023656 -0.002165 2.44397 6.11275 23.01331 0.049419 -0.047868 0.042292 2.36391 3.21199 18.88961 -0.007297 -0.032803 0.031532 6.04920 1.16246 23.01331 0.049419 -0.047868 0.042292 5.96915 8.16228 18.88961 -0.007297 -0.032803 0.031532 6.04341 9.67693 23.72046 0.050719 -0.014774 -0.024268 0.36911 8.11515 18.83068 -0.025874 0.004576 0.022603 2.43817 4.72663 23.72046 0.050719 -0.014774 -0.024268 3.97434 3.16485 18.83068 -0.025874 0.004576 0.022603 ----------------------------------------------------------------------------------- total drift: -0.003255 0.001591 -0.013626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2588210760 eV energy without entropy= -505.2588210760 energy(sigma->0) = -505.25882108 d Force = 0.6035831E-02[-0.646E-03, 0.127E-01] d Energy = 0.6028661E-02 0.717E-05 d Force = 0.2361980E+02[ 0.238E+02, 0.235E+02] d Ewald = 0.2361997E+02-0.173E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1141640E-02 (-0.2558926E+00) number of electron 319.9999995 magnetization augmentation part 24.2886939 magnetization free energy = -0.499807116822E+03 energy without entropy= -0.499807116822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4610907E-02 (-0.5239721E-02) number of electron 319.9999995 magnetization augmentation part 24.2896356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 1.1132 free energy = -0.499811727729E+03 energy without entropy= -0.499811727729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4066744E-03 (-0.1086837E-03) number of electron 319.9999995 magnetization augmentation part 24.2884335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 1.0244 1.9145 free energy = -0.499811321055E+03 energy without entropy= -0.499811321055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4883199E-04 (-0.6863398E-04) number of electron 319.9999995 magnetization augmentation part 24.2880312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.2317 1.0556 1.0556 free energy = -0.499811272223E+03 energy without entropy= -0.499811272223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6416522E-06 (-0.1241476E-04) number of electron 319.9999995 magnetization augmentation part 24.2882199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.4645 1.1404 1.1404 0.8023 free energy = -0.499811272864E+03 energy without entropy= -0.499811272864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3508532E-05 (-0.2018135E-05) number of electron 319.9999995 magnetization augmentation part 24.2882199 magnetization free energy = -0.499811276373E+03 energy without entropy= -0.499811276373E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6852 2 -41.6852 3 -44.5402 4 -44.5402 5 -99.9104 6 -96.6714 7 -99.9104 8 -96.6714 9 -79.6410 10 -76.1690 11 -79.6410 12 -76.1690 13 -79.9893 14 -76.1677 15 -79.9893 16 -76.1677 17 -79.2523 18 -76.7225 19 -79.2523 20 -76.7225 21 -79.6306 22 -76.4927 23 -79.6306 24 -76.4927 25 -78.6004 26 -76.9630 27 -78.6004 28 -76.9630 29 -78.0916 30 -76.9712 31 -78.0916 32 -76.9712 33 -77.7935 34 -77.4105 35 -77.7935 36 -77.4105 37 -80.5725 38 -80.5300 39 -80.5725 40 -80.5300 41 -80.6239 42 -80.4822 43 -80.6239 44 -80.4822 45 -81.2686 46 -79.7793 47 -81.2686 48 -79.7793 49 -42.5457 50 -39.8870 51 -42.5457 52 -39.8870 53 -42.2461 54 -39.9782 55 -42.2461 56 -39.9782 57 -41.1351 58 -40.3392 59 -41.1351 60 -40.3392 61 -42.1051 62 -40.2492 63 -42.1051 64 -40.2492 65 -41.6920 66 -40.1595 67 -41.6920 68 -40.1595 69 -40.5642 70 -41.0079 71 -40.5642 72 -41.0079 73 -43.4482 74 -44.0516 75 -43.4482 76 -44.0516 77 -43.9567 78 -43.8392 79 -43.9567 80 -43.8392 81 -44.0835 82 -43.8878 83 -44.0835 84 -43.8878 85 -43.4365 86 -43.9737 87 -43.4365 88 -43.9737 89 -45.0167 90 -43.1286 91 -45.0167 92 -43.1286 93 -45.0730 94 -43.1636 95 -45.0730 96 -43.1636 E-fermi : -2.2581 XC(G=0): -4.2061 alpha+bet : -3.1374 Fermi energy: -2.2580787904 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3617 2.00000 2 -28.3425 2.00000 3 -25.9895 2.00000 4 -25.9710 2.00000 5 -25.5449 2.00000 6 -25.4686 2.00000 7 -25.3542 2.00000 8 -25.2904 2.00000 9 -25.2850 2.00000 10 -25.1220 2.00000 11 -25.0987 2.00000 12 -25.0552 2.00000 13 -24.9474 2.00000 14 -24.8967 2.00000 15 -24.4773 2.00000 16 -24.4771 2.00000 17 -24.2450 2.00000 18 -24.1992 2.00000 19 -24.1818 2.00000 20 -24.1757 2.00000 21 -23.9442 2.00000 22 -23.8572 2.00000 23 -23.3259 2.00000 24 -23.3036 2.00000 25 -22.8560 2.00000 26 -22.8406 2.00000 27 -22.4592 2.00000 28 -22.4313 2.00000 29 -22.0395 2.00000 30 -22.0358 2.00000 31 -21.7686 2.00000 32 -21.6897 2.00000 33 -21.5894 2.00000 34 -21.5541 2.00000 35 -21.0871 2.00000 36 -20.9025 2.00000 37 -20.8657 2.00000 38 -20.7778 2.00000 39 -20.6928 2.00000 40 -20.6409 2.00000 41 -14.6424 2.00000 42 -14.2977 2.00000 43 -13.7995 2.00000 44 -13.7379 2.00000 45 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-4.4314 2.00000 147 -4.4095 2.00000 148 -4.3993 2.00000 149 -4.3888 2.00000 150 -4.2758 2.00000 151 -4.2098 2.00000 152 -4.1716 2.00000 153 -3.8310 2.00000 154 -3.7600 2.00000 155 -2.9505 2.00000 156 -2.9294 2.00000 157 -2.8988 2.00000 158 -2.8026 2.00000 159 -2.5712 2.00000 160 -2.5670 2.00000 161 -1.1650 0.00000 162 0.1615 0.00000 163 0.3120 0.00000 164 0.7583 0.00000 165 1.3334 0.00000 166 1.4879 0.00000 167 1.9791 0.00000 168 2.0983 0.00000 169 2.1522 0.00000 170 2.1892 0.00000 171 2.2894 0.00000 172 2.4834 0.00000 173 2.5952 0.00000 174 2.6468 0.00000 175 2.8096 0.00000 176 2.9036 0.00000 177 3.0195 0.00000 178 3.0352 0.00000 179 3.1135 0.00000 180 3.2297 0.00000 181 3.2367 0.00000 182 3.3437 0.00000 183 3.4286 0.00000 184 3.5343 0.00000 185 3.5376 0.00000 186 3.7294 0.00000 187 3.7814 0.00000 188 3.8493 0.00000 189 3.9304 0.00000 190 4.0138 0.00000 191 4.0312 0.00000 192 4.1012 0.00000 193 4.1587 0.00000 194 4.1679 0.00000 195 4.3530 0.00000 196 4.3941 0.00000 197 4.3951 0.00000 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288368 Edisp (eV): -5.45439 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 81333.09803 81840.01710-88421.86852 -469.22958 205.20862 584.57934 Hartree 86080.65622 86483.34261-80573.55584 -318.07575 98.55486 342.89779 E(xc) -1471.24154 -1470.68661 -1473.98362 -0.56754 0.34400 1.70942 Local ************************164632.40744 776.50738 -273.87530 -885.41282 n-local -841.49833 -835.96846 -859.45489 -2.79459 -2.02776 2.14389 augment 207.54061 208.36979 219.78950 0.51393 -2.05424 -2.47344 Kinetic 6076.73668 6079.22318 6267.46407 10.38130 -25.31567 -42.85658 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.84068 -6.83632 -5.90660 0.13238 -0.05958 0.07589 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0.411E+02 0.446E+02 -.243E+03 -.452E+02 -.495E+02 0.248E+03 0.417E+01 0.495E+01 -.535E+01 0.544E-04 0.139E-04 0.762E-03 -.346E+02 0.184E+02 -.286E+01 0.409E+02 -.207E+02 -.143E+01 -.632E+01 0.231E+01 0.428E+01 0.110E-03 0.100E-03 -.536E-03 0.411E+02 0.446E+02 -.243E+03 -.452E+02 -.495E+02 0.248E+03 0.417E+01 0.495E+01 -.535E+01 0.543E-04 0.141E-04 0.762E-03 -.346E+02 0.184E+02 -.286E+01 0.409E+02 -.207E+02 -.143E+01 -.632E+01 0.231E+01 0.428E+01 0.110E-03 0.101E-03 -.536E-03 ----------------------------------------------------------------------------------------------- -.539E+02 -.525E+01 0.196E+03 -.519E-12 -.313E-12 -.643E-12 0.539E+02 0.522E+01 -.196E+03 -.128E-01 0.239E-01 -.475E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.13898 9.68240 15.18885 -0.072250 0.005242 -0.011565 3.53375 4.73211 15.18885 -0.072250 0.005242 -0.011565 6.75030 9.19172 21.21201 -0.014151 -0.001838 0.014896 3.14507 4.24143 21.21201 -0.014151 -0.001838 0.014896 3.15976 8.21050 19.02672 0.032295 0.041472 0.029778 4.17607 1.30322 12.83448 0.010088 -0.001185 0.015960 6.76500 3.26020 19.02672 0.032295 0.041472 0.029778 0.57083 6.25351 12.83448 0.010088 -0.001185 0.015960 0.81001 2.47696 18.89446 -0.033582 0.012587 0.016312 6.65945 6.97335 12.23014 -0.012587 -0.051926 0.004806 4.41524 7.42726 18.89446 -0.033582 0.012587 0.016312 3.05421 2.02305 12.23014 -0.012587 -0.051926 0.004806 3.09962 8.67578 20.53041 -0.009988 0.051509 -0.013594 4.48189 0.02360 12.19818 0.010791 -0.029445 0.028905 6.70485 3.72548 20.53041 -0.009988 0.051509 -0.013594 0.87666 4.97389 12.19818 0.010791 -0.029445 0.028905 3.15777 9.42238 18.23459 -0.002091 -0.018813 0.013191 3.77215 0.97561 14.31921 -0.001820 0.053323 0.024760 6.76301 4.47208 18.23459 -0.002091 -0.018813 0.013191 0.16691 5.92591 14.31921 -0.001820 0.053323 0.024760 1.99569 7.32314 18.78964 0.006188 0.036437 -0.001680 5.38208 2.19437 12.90586 -0.018459 -0.036558 0.017233 5.60092 2.37285 18.78964 0.006188 0.036437 -0.001680 1.77684 7.14466 12.90586 -0.018459 -0.036558 0.017233 1.07685 0.54522 16.81029 -0.009654 0.010354 -0.022930 5.75452 8.57333 14.04541 0.025625 -0.011666 -0.100048 4.68208 5.49552 16.81029 -0.009654 0.010354 -0.022930 2.14928 3.62303 14.04541 0.025625 -0.011666 -0.100048 1.76619 5.01508 16.31923 0.065896 -0.018182 -0.066134 5.03804 4.64004 13.89736 0.056562 -0.017251 -0.019527 5.37143 0.06479 16.31923 0.065896 -0.018182 -0.066134 1.43281 9.59034 13.89736 0.056562 -0.017251 -0.019527 0.68530 7.82030 15.98812 -0.050604 0.019311 -0.016828 7.01377 1.89820 14.82646 0.029863 0.009851 0.048950 4.29054 2.87001 15.98812 -0.050604 0.019311 -0.016828 3.40853 6.84849 14.82646 0.029863 0.009851 0.048950 1.10770 0.61309 20.71844 0.005901 0.004622 0.037640 1.00869 7.83527 21.94904 -0.001139 0.021430 -0.014347 4.71294 5.56339 20.71844 0.005901 0.004622 0.037640 4.61392 2.88497 21.94904 -0.001139 0.021430 -0.014347 1.55685 5.52329 20.59768 -0.015046 0.015308 0.037589 1.63459 3.00424 22.00920 0.000382 0.006201 -0.033487 5.16208 0.57299 20.59768 -0.015046 0.015308 0.037589 5.23982 7.95454 22.00920 0.000382 0.006201 -0.033487 2.95039 5.27838 23.09887 -0.024811 0.023926 -0.055665 3.19648 3.45754 19.36201 0.038049 -0.007272 -0.015123 6.55562 0.32809 23.09887 -0.024811 0.023926 -0.055665 6.80171 8.40783 19.36201 0.038049 -0.007272 -0.015123 1.12885 1.50537 16.95616 -0.051339 -0.064839 -0.089404 6.15348 7.91789 13.37419 0.009306 0.018033 0.021697 4.73408 6.45566 16.95616 -0.051339 -0.064839 -0.089404 2.54825 2.96759 13.37419 0.009306 0.018033 0.021697 1.91055 0.16195 17.15614 -0.043717 -0.039256 0.031462 5.21596 9.12301 13.38207 0.015284 -0.017353 0.026220 5.51579 5.11224 17.15614 -0.043717 -0.039256 0.031462 1.61073 4.17272 13.38207 0.015284 -0.017353 0.026220 1.10753 5.20755 15.58164 0.055366 -0.072233 0.016620 5.90131 5.11801 14.02536 -0.015555 -0.010648 -0.024899 4.71276 0.25725 15.58164 0.055366 -0.072233 0.016620 2.29607 0.16771 14.02536 -0.015555 -0.010648 -0.024899 1.76782 5.83415 16.84642 -0.036084 0.026660 0.012737 5.19466 3.82532 13.34649 0.001930 0.019234 -0.008087 5.37306 0.88385 16.84642 -0.036084 0.026660 0.012737 1.58942 8.77562 13.34649 0.001930 0.019234 -0.008087 1.63578 7.86638 15.73781 -0.049774 0.009376 0.029119 6.41534 2.00303 14.00170 -0.071863 0.011037 -0.028328 5.24101 2.91609 15.73781 -0.049774 0.009376 0.029119 2.81011 6.95333 14.00170 -0.071863 0.011037 -0.028328 0.35537 7.10459 15.32793 0.002184 0.067326 0.004886 0.63599 2.36934 14.58253 0.053564 0.052495 -0.003570 3.96061 2.15429 15.32793 0.002184 0.067326 0.004886 4.24123 7.31964 14.58253 0.053564 0.052495 -0.003570 0.97559 1.21525 19.91484 -0.007613 -0.007450 0.024195 0.92801 6.94382 21.51780 -0.000731 -0.004404 0.016594 4.58082 6.16554 19.91484 -0.007613 -0.007450 0.024195 4.53325 1.99353 21.51780 -0.000731 -0.004404 0.016594 1.91040 0.05712 20.52016 -0.005639 -0.003590 0.024796 1.85556 8.15417 21.51547 -0.005404 -0.003198 0.006689 5.51563 5.00741 20.52016 -0.005639 -0.003590 0.024796 5.46079 3.20388 21.51547 -0.005404 -0.003198 0.006689 0.74776 4.98185 20.40589 -0.012041 -0.003902 0.021891 0.77752 3.29402 21.58852 0.016632 -0.035438 -0.052566 4.35299 0.03155 20.40589 -0.012041 -0.003902 0.021891 4.38276 8.24432 21.58852 0.016632 -0.035438 -0.052566 1.72685 6.10733 19.78623 0.039104 0.009158 -0.016610 1.64407 2.04643 21.75744 0.020237 -0.022462 -0.001146 5.33209 1.15704 19.78623 0.039104 0.009158 -0.016610 5.24930 6.99672 21.75744 0.020237 -0.022462 -0.001146 2.44366 6.11047 23.01673 0.022454 -0.002814 0.036295 2.36240 3.21087 18.89203 0.022870 -0.027853 0.039009 6.04889 1.16017 23.01673 0.022454 -0.002814 0.036295 5.96763 8.16116 18.89203 0.022870 -0.027853 0.039009 6.05010 9.67339 23.72025 0.045794 -0.015277 -0.018360 0.36882 8.11591 18.83005 -0.020420 -0.000042 0.011670 2.44486 4.72309 23.72025 0.045794 -0.015277 -0.018360 3.97405 3.16562 18.83005 -0.020420 -0.000042 0.011670 ----------------------------------------------------------------------------------- total drift: 0.000923 0.000703 -0.003509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2656618970 eV energy without entropy= -505.2656618970 energy(sigma->0) = -505.26566190 d Force = 0.6804127E-02[ 0.333E-02, 0.103E-01] d Energy = 0.6840821E-02-0.367E-04 d Force = 0.1284790E+02[ 0.129E+02, 0.128E+02] d Ewald = 0.1284789E+02 0.128E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006841 1 .order -0.006804 -0.010275 -0.003334 (g-gl).g = 0.388E-01 g.g = 0.404E-01 gl.gl = 0.334E-01 g(Force) = 0.404E-01 g(Stress)= 0.000E+00 ortho =-0.113E-02 gamma = 1.16155 trial = 0.26301 opt step = 0.38933 (harmonic = 0.38933) maximal distance =0.02037263 next E = -505.266426 (d E = -0.00760) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8395630E-03 (-0.5898635E-01) number of electron 319.9999993 magnetization augmentation part 24.2891867 magnetization free energy = -0.499810433301E+03 energy without entropy= -0.499810433301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1063627E-02 (-0.1210206E-02) number of electron 319.9999993 magnetization augmentation part 24.2895580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 1.1138 free energy = -0.499811496929E+03 energy without entropy= -0.499811496929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9283378E-04 (-0.2510608E-04) number of electron 319.9999993 magnetization augmentation part 24.2890851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 1.0213 1.9194 free energy = -0.499811404095E+03 energy without entropy= -0.499811404095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9627031E-05 (-0.1584565E-04) number of electron 319.9999993 magnetization augmentation part 24.2888944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 2.2307 1.0491 1.0491 free energy = -0.499811394468E+03 energy without entropy= -0.499811394468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9332653E-06 (-0.2817537E-05) number of electron 319.9999993 magnetization augmentation part 24.2888944 magnetization free energy = -0.499811395401E+03 energy without entropy= -0.499811395401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6840 2 -41.6840 3 -44.5399 4 -44.5399 5 -99.9088 6 -96.6723 7 -99.9088 8 -96.6723 9 -79.6473 10 -76.1693 11 -79.6473 12 -76.1693 13 -79.9924 14 -76.1625 15 -79.9924 16 -76.1625 17 -79.2330 18 -76.7307 19 -79.2330 20 -76.7307 21 -79.6344 22 -76.4919 23 -79.6344 24 -76.4919 25 -78.6009 26 -76.9640 27 -78.6009 28 -76.9640 29 -78.0802 30 -76.9766 31 -78.0802 32 -76.9766 33 -77.7999 34 -77.4115 35 -77.7999 36 -77.4115 37 -80.5726 38 -80.5282 39 -80.5726 40 -80.5282 41 -80.6258 42 -80.4798 43 -80.6258 44 -80.4798 45 -81.2712 46 -79.7776 47 -81.2712 48 -79.7776 49 -42.5510 50 -39.8888 51 -42.5510 52 -39.8888 53 -42.2436 54 -39.9949 55 -42.2436 56 -39.9949 57 -41.1143 58 -40.3489 59 -41.1143 60 -40.3489 61 -42.0981 62 -40.2558 63 -42.0981 64 -40.2558 65 -41.7014 66 -40.1555 67 -41.7014 68 -40.1555 69 -40.5794 70 -41.0163 71 -40.5794 72 -41.0163 73 -43.4483 74 -44.0444 75 -43.4483 76 -44.0444 77 -43.9542 78 -43.8406 79 -43.9542 80 -43.8406 81 -44.0856 82 -43.8866 83 -44.0856 84 -43.8866 85 -43.4340 86 -43.9694 87 -43.4340 88 -43.9694 89 -45.0259 90 -43.1234 91 -45.0259 92 -43.1234 93 -45.0758 94 -43.1660 95 -45.0758 96 -43.1660 E-fermi : -2.2561 XC(G=0): -4.2045 alpha+bet : -3.1374 Fermi energy: -2.2561248739 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3607 2.00000 2 -28.3415 2.00000 3 -25.9943 2.00000 4 -25.9762 2.00000 5 -25.5440 2.00000 6 -25.4683 2.00000 7 -25.3533 2.00000 8 -25.2896 2.00000 9 -25.2845 2.00000 10 -25.1196 2.00000 11 -25.0961 2.00000 12 -25.0537 2.00000 13 -24.9452 2.00000 14 -24.8952 2.00000 15 -24.4730 2.00000 16 -24.4712 2.00000 17 -24.2528 2.00000 18 -24.2098 2.00000 19 -24.1735 2.00000 20 -24.1594 2.00000 21 -23.9430 2.00000 22 -23.8610 2.00000 23 -23.3268 2.00000 24 -23.3045 2.00000 25 -22.8461 2.00000 26 -22.8296 2.00000 27 -22.4653 2.00000 28 -22.4361 2.00000 29 -22.0420 2.00000 30 -22.0382 2.00000 31 -21.7732 2.00000 32 -21.6971 2.00000 33 -21.5967 2.00000 34 -21.5613 2.00000 35 -21.0823 2.00000 36 -20.8976 2.00000 37 -20.8649 2.00000 38 -20.7782 2.00000 39 -20.6987 2.00000 40 -20.6481 2.00000 41 -14.6419 2.00000 42 -14.2972 2.00000 43 -13.8033 2.00000 44 -13.7438 2.00000 45 -13.6668 2.00000 46 -13.5865 2.00000 47 -13.3231 2.00000 48 -13.0446 2.00000 49 -12.7611 2.00000 50 -12.7451 2.00000 51 -12.7083 2.00000 52 -12.6052 2.00000 53 -12.4825 2.00000 54 -12.4392 2.00000 55 -11.7892 2.00000 56 -11.7396 2.00000 57 -11.6097 2.00000 58 -11.5992 2.00000 59 -11.5808 2.00000 60 -11.3956 2.00000 61 -11.2732 2.00000 62 -11.0531 2.00000 63 -10.9444 2.00000 64 -10.9423 2.00000 65 -10.7747 2.00000 66 -10.6461 2.00000 67 -10.5751 2.00000 68 -10.5163 2.00000 69 -10.3762 2.00000 70 -10.3721 2.00000 71 -10.2992 2.00000 72 -10.2321 2.00000 73 -10.2253 2.00000 74 -10.1587 2.00000 75 -10.0369 2.00000 76 -9.9048 2.00000 77 -9.8935 2.00000 78 -9.8517 2.00000 79 -9.8346 2.00000 80 -9.6357 2.00000 81 -9.6202 2.00000 82 -9.6005 2.00000 83 -9.5549 2.00000 84 -9.5055 2.00000 85 -9.2395 2.00000 86 -9.0694 2.00000 87 -8.6999 2.00000 88 -8.6988 2.00000 89 -8.5712 2.00000 90 -8.4836 2.00000 91 -8.4715 2.00000 92 -8.3813 2.00000 93 -8.3343 2.00000 94 -8.2776 2.00000 95 -8.1795 2.00000 96 -8.1772 2.00000 97 -8.0844 2.00000 98 -8.0187 2.00000 99 -7.8794 2.00000 100 -7.8183 2.00000 101 -7.8063 2.00000 102 -7.7788 2.00000 103 -7.7645 2.00000 104 -7.7634 2.00000 105 -7.7295 2.00000 106 -7.6737 2.00000 107 -7.6646 2.00000 108 -7.6068 2.00000 109 -7.5826 2.00000 110 -7.5748 2.00000 111 -7.5654 2.00000 112 -7.3965 2.00000 113 -7.3885 2.00000 114 -7.3744 2.00000 115 -7.3564 2.00000 116 -7.3342 2.00000 117 -7.2214 2.00000 118 -7.0691 2.00000 119 -7.0463 2.00000 120 -6.8499 2.00000 121 -6.7861 2.00000 122 -6.7180 2.00000 123 -6.6015 2.00000 124 -6.5820 2.00000 125 -6.5418 2.00000 126 -6.2968 2.00000 127 -6.2390 2.00000 128 -6.1000 2.00000 129 -6.0794 2.00000 130 -5.9964 2.00000 131 -5.9363 2.00000 132 -5.8389 2.00000 133 -5.5339 2.00000 134 -5.4803 2.00000 135 -5.3579 2.00000 136 -5.2491 2.00000 137 -5.2113 2.00000 138 -5.1237 2.00000 139 -5.0666 2.00000 140 -4.8786 2.00000 141 -4.8380 2.00000 142 -4.8107 2.00000 143 -4.6723 2.00000 144 -4.6052 2.00000 145 -4.5331 2.00000 146 -4.4320 2.00000 147 -4.4102 2.00000 148 -4.3979 2.00000 149 -4.3897 2.00000 150 -4.2758 2.00000 151 -4.2107 2.00000 152 -4.1717 2.00000 153 -3.8358 2.00000 154 -3.7653 2.00000 155 -2.9520 2.00000 156 -2.9310 2.00000 157 -2.8982 2.00000 158 -2.8030 2.00000 159 -2.5695 2.00000 160 -2.5655 2.00000 161 -1.1641 0.00000 162 0.1618 0.00000 163 0.3135 0.00000 164 0.7597 0.00000 165 1.3348 0.00000 166 1.4912 0.00000 167 1.9820 0.00000 168 2.1030 0.00000 169 2.1529 0.00000 170 2.1914 0.00000 171 2.2898 0.00000 172 2.4872 0.00000 173 2.5969 0.00000 174 2.6479 0.00000 175 2.8133 0.00000 176 2.9057 0.00000 177 3.0200 0.00000 178 3.0375 0.00000 179 3.1165 0.00000 180 3.2307 0.00000 181 3.2342 0.00000 182 3.3415 0.00000 183 3.4301 0.00000 184 3.5371 0.00000 185 3.5385 0.00000 186 3.7306 0.00000 187 3.7789 0.00000 188 3.8528 0.00000 189 3.9300 0.00000 190 4.0167 0.00000 191 4.0317 0.00000 192 4.1021 0.00000 193 4.1585 0.00000 194 4.1687 0.00000 195 4.3552 0.00000 196 4.3940 0.00000 197 4.3963 0.00000 198 4.5337 0.00000 199 4.5778 0.00000 200 4.7531 0.00000 201 4.9265 0.00000 202 5.0369 0.00000 203 5.0793 0.00000 204 5.1234 0.00000 205 5.1919 0.00000 206 5.2005 0.00000 207 5.2755 0.00000 208 5.3025 0.00000 209 5.4028 0.00000 210 5.4749 0.00000 211 5.4954 0.00000 212 5.5382 0.00000 213 5.5697 0.00000 214 5.6137 0.00000 215 5.6236 0.00000 216 5.7196 0.00000 217 5.7973 0.00000 218 5.8152 0.00000 219 5.8613 0.00000 220 5.9384 0.00000 221 5.9605 0.00000 222 6.0184 0.00000 223 6.0418 0.00000 224 6.1179 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3537 2.00000 2 -28.3441 2.00000 3 -25.9888 2.00000 4 -25.9797 2.00000 5 -25.5312 2.00000 6 -25.4955 2.00000 7 -25.3346 2.00000 8 -25.3009 2.00000 9 -25.2390 2.00000 10 -25.1225 2.00000 11 -25.1131 2.00000 12 -25.1014 2.00000 13 -24.9389 2.00000 14 -24.9143 2.00000 15 -24.5372 2.00000 16 -24.5257 2.00000 17 -24.2634 2.00000 18 -24.2466 2.00000 19 -24.0651 2.00000 20 -24.0518 2.00000 21 -23.9256 2.00000 22 -23.8699 2.00000 23 -23.3220 2.00000 24 -23.3107 2.00000 25 -22.8424 2.00000 26 -22.8341 2.00000 27 -22.4561 2.00000 28 -22.4416 2.00000 29 -22.0704 2.00000 30 -22.0662 2.00000 31 -21.7469 2.00000 32 -21.6629 2.00000 33 -21.6216 2.00000 34 -21.5516 2.00000 35 -21.0157 2.00000 36 -20.9205 2.00000 37 -20.8561 2.00000 38 -20.8133 2.00000 39 -20.6906 2.00000 40 -20.6675 2.00000 41 -14.6234 2.00000 42 -14.4686 2.00000 43 -13.7925 2.00000 44 -13.7581 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0.117E-03 0.664E-04 -.179E-03 ----------------------------------------------------------------------------------------------- -.542E+02 -.580E+01 0.196E+03 -.853E-12 -.252E-12 -.136E-11 0.542E+02 0.578E+01 -.196E+03 -.594E-02 0.174E-01 0.230E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.14001 9.68199 15.18812 -0.094868 0.007555 -0.003521 3.53477 4.73170 15.18812 -0.094868 0.007555 -0.003521 6.75119 9.19239 21.21227 -0.019492 -0.008416 0.011632 3.14595 4.24209 21.21227 -0.019492 -0.008416 0.011632 3.16009 8.21053 19.02816 0.018889 0.178629 -0.046785 4.17605 1.30244 12.83489 0.029941 -0.012389 -0.023763 6.76533 3.26024 19.02816 0.018889 0.178629 -0.046785 0.57081 6.25274 12.83489 0.029941 -0.012389 -0.023763 0.81001 2.47849 18.89541 -0.003386 -0.010654 0.019411 6.65937 6.97236 12.23018 -0.011332 -0.056713 0.008188 4.41524 7.42879 18.89541 -0.003386 -0.010654 0.019411 3.05414 2.02206 12.23018 -0.011332 -0.056713 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19.78665 0.036857 0.002997 0.002312 5.24888 6.99599 21.75668 0.024864 -0.021762 -0.000647 2.44351 6.10937 23.01837 0.009597 0.018466 0.033579 2.36167 3.21033 18.89319 0.037533 -0.025377 0.042477 6.04875 1.15907 23.01837 0.009597 0.018466 0.033579 5.96691 8.16062 18.89319 0.037533 -0.025377 0.042477 6.05331 9.67169 23.72015 0.043762 -0.015110 -0.015792 0.36868 8.11628 18.82975 -0.017868 -0.002211 0.006347 2.44807 4.72139 23.72015 0.043762 -0.015110 -0.015792 3.97392 3.16598 18.82975 -0.017868 -0.002211 0.006347 ----------------------------------------------------------------------------------- total drift: -0.002139 -0.002143 -0.001503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2664872419 eV energy without entropy= -505.2664872419 energy(sigma->0) = -505.26648724 d Force = 0.8231184E-03[ 0.452E-04, 0.160E-02] d Energy = 0.8253450E-03-0.223E-05 d Force = 0.6199207E+01[ 0.621E+01, 0.619E+01] d Ewald = 0.6199206E+01 0.295E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2332246E-02 (-0.6637715E-01) number of electron 319.9999993 magnetization augmentation part 24.2930625 magnetization free energy = -0.499813726714E+03 energy without entropy= -0.499813726714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1241018E-02 (-0.1418139E-02) number of electron 319.9999993 magnetization augmentation part 24.2923609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 free energy = -0.499814967731E+03 energy without entropy= -0.499814967731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1147737E-03 (-0.3267354E-04) number of electron 319.9999993 magnetization augmentation part 24.2923455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 1.0217 1.7802 free energy = -0.499814852958E+03 energy without entropy= -0.499814852958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1131075E-04 (-0.1633487E-04) number of electron 319.9999993 magnetization augmentation part 24.2923447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.3052 0.9990 0.9990 free energy = -0.499814841647E+03 energy without entropy= -0.499814841647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.9166542E-06 (-0.2369299E-05) number of electron 319.9999993 magnetization augmentation part 24.2923447 magnetization free energy = -0.499814842564E+03 energy without entropy= -0.499814842564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6828 2 -41.6828 3 -44.5370 4 -44.5370 5 -99.9051 6 -96.6714 7 -99.9051 8 -96.6714 9 -79.6393 10 -76.1655 11 -79.6393 12 -76.1655 13 -79.9920 14 -76.1625 15 -79.9920 16 -76.1625 17 -79.2476 18 -76.7263 19 -79.2476 20 -76.7263 21 -79.6184 22 -76.4973 23 -79.6184 24 -76.4973 25 -78.6036 26 -76.9702 27 -78.6036 28 -76.9702 29 -78.0769 30 -76.9800 31 -78.0769 32 -76.9800 33 -77.8040 34 -77.4083 35 -77.8040 36 -77.4083 37 -80.5704 38 -80.5249 39 -80.5704 40 -80.5249 41 -80.6219 42 -80.4763 43 -80.6219 44 -80.4763 45 -81.2732 46 -79.7731 47 -81.2732 48 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0.00000 166 1.4921 0.00000 167 1.9836 0.00000 168 2.1057 0.00000 169 2.1549 0.00000 170 2.1949 0.00000 171 2.2912 0.00000 172 2.4914 0.00000 173 2.6000 0.00000 174 2.6550 0.00000 175 2.8219 0.00000 176 2.9078 0.00000 177 3.0207 0.00000 178 3.0430 0.00000 179 3.1204 0.00000 180 3.2331 0.00000 181 3.2437 0.00000 182 3.3504 0.00000 183 3.4303 0.00000 184 3.5399 0.00000 185 3.5412 0.00000 186 3.7376 0.00000 187 3.7808 0.00000 188 3.8546 0.00000 189 3.9278 0.00000 190 4.0201 0.00000 191 4.0315 0.00000 192 4.1023 0.00000 193 4.1581 0.00000 194 4.1728 0.00000 195 4.3629 0.00000 196 4.3943 0.00000 197 4.3999 0.00000 198 4.5352 0.00000 199 4.5877 0.00000 200 4.7567 0.00000 201 4.9270 0.00000 202 5.0449 0.00000 203 5.0790 0.00000 204 5.1299 0.00000 205 5.1896 0.00000 206 5.2060 0.00000 207 5.2813 0.00000 208 5.3026 0.00000 209 5.4005 0.00000 210 5.4790 0.00000 211 5.4969 0.00000 212 5.5388 0.00000 213 5.5710 0.00000 214 5.6195 0.00000 215 5.6249 0.00000 216 5.7200 0.00000 217 5.8016 0.00000 218 5.8194 0.00000 219 5.8646 0.00000 220 5.9443 0.00000 221 5.9620 0.00000 222 6.0180 0.00000 223 6.0449 0.00000 224 6.1190 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3571 2.00000 2 -28.3475 2.00000 3 -25.9926 2.00000 4 -25.9836 2.00000 5 -25.5289 2.00000 6 -25.4920 2.00000 7 -25.3327 2.00000 8 -25.2981 2.00000 9 -25.2353 2.00000 10 -25.1185 2.00000 11 -25.1141 2.00000 12 -25.1023 2.00000 13 -24.9348 2.00000 14 -24.9097 2.00000 15 -24.5321 2.00000 16 -24.5224 2.00000 17 -24.2736 2.00000 18 -24.2561 2.00000 19 -24.0601 2.00000 20 -24.0422 2.00000 21 -23.9317 2.00000 22 -23.8706 2.00000 23 -23.3277 2.00000 24 -23.3165 2.00000 25 -22.8392 2.00000 26 -22.8306 2.00000 27 -22.4625 2.00000 28 -22.4475 2.00000 29 -22.0622 2.00000 30 -22.0574 2.00000 31 -21.7564 2.00000 32 -21.6736 2.00000 33 -21.6281 2.00000 34 -21.5594 2.00000 35 -21.0165 2.00000 36 -20.9241 2.00000 37 -20.8610 2.00000 38 -20.8164 2.00000 39 -20.6876 2.00000 40 -20.6653 2.00000 41 -14.6183 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2.04475 21.75601 0.027570 -0.010872 0.001484 5.33347 1.15633 19.78704 0.035016 0.004528 0.015788 5.24886 6.99504 21.75601 0.027570 -0.010872 0.001484 2.44352 6.10867 23.02027 -0.002446 0.036988 0.029900 2.36156 3.20950 18.89480 0.030306 -0.029248 0.035340 6.04875 1.15837 23.02027 -0.002446 0.036988 0.029900 5.96679 8.15980 18.89480 0.030306 -0.029248 0.035340 6.05672 9.66999 23.71984 0.043606 -0.011915 -0.016022 0.36831 8.11657 18.82958 0.007907 -0.013000 -0.010401 2.45149 4.71970 23.71984 0.043606 -0.011915 -0.016022 3.97355 3.16627 18.82958 0.007907 -0.013000 -0.010401 ----------------------------------------------------------------------------------- total drift: -0.000440 0.000771 -0.000825 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2705448661 eV energy without entropy= -505.2705448661 energy(sigma->0) = -505.27054487 d Force = 0.4059106E-02[ 0.293E-02, 0.519E-02] d Energy = 0.4057624E-02 0.148E-05 d Force = 0.8295812E+00[ 0.837E+00, 0.822E+00] d Ewald = 0.8295774E+00 0.380E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004058 1 .order -0.004059 -0.005187 -0.002931 (g-gl).g = 0.155E-01 g.g = 0.179E-01 gl.gl = 0.404E-01 g(Force) = 0.179E-01 g(Stress)= 0.000E+00 ortho = 0.358E-03 gamma = 0.38314 trial = 0.28828 opt step = 0.66288 (harmonic = 0.66288) maximal distance =0.01057339 next E = -505.272451 (d E = -0.00596) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7264863E-03 (-0.1121785E+00) number of electron 319.9999993 magnetization augmentation part 24.2974634 magnetization free energy = -0.499814115161E+03 energy without entropy= -0.499814115161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2099012E-02 (-0.2401746E-02) number of electron 319.9999993 magnetization augmentation part 24.2965921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 1.1569 free energy = -0.499816214173E+03 energy without entropy= -0.499816214173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1965498E-03 (-0.5559483E-04) number of electron 319.9999993 magnetization augmentation part 24.2965441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 1.0213 1.7898 free energy = -0.499816017623E+03 energy without entropy= -0.499816017623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2016099E-04 (-0.2794066E-04) number of electron 319.9999993 magnetization augmentation part 24.2965398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 2.3131 1.0026 1.0026 free energy = -0.499815997462E+03 energy without entropy= -0.499815997462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1226341E-05 (-0.4261279E-05) number of electron 319.9999993 magnetization augmentation part 24.2965398 magnetization free energy = -0.499815998688E+03 energy without entropy= -0.499815998688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6813 2 -41.6813 3 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6.0729 0.00000 224 6.0805 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.008 9.687 0.000 0.001 -0.001 0.001 0.004 -0.003 9.687 30.979 0.001 0.007 -0.006 0.003 0.014 -0.013 0.000 0.001 6.907 -0.001 -0.001 10.343 -0.001 -0.002 0.001 0.007 -0.001 6.908 0.001 -0.001 10.345 0.003 -0.001 -0.006 -0.001 0.001 6.907 -0.002 0.003 10.343 0.001 0.003 10.343 -0.001 -0.002 14.567 -0.002 -0.002 0.004 0.014 -0.001 10.345 0.003 -0.002 14.569 0.005 -0.003 -0.013 -0.002 0.003 10.343 -0.002 0.005 14.565 -0.001 -0.002 -0.004 0.001 0.002 -0.005 0.001 0.002 -0.001 -0.002 0.005 0.001 0.001 0.005 0.001 0.001 0.001 0.002 -0.000 0.005 0.002 -0.000 0.006 0.002 0.002 0.004 0.001 -0.005 0.005 0.001 -0.006 0.006 -0.000 -0.001 0.000 0.000 -0.004 0.000 0.000 -0.004 total augmentation 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-0.088737 0.010058 -0.007527 3.53380 4.73112 15.18656 -0.088737 0.010058 -0.007527 6.75234 9.19346 21.21318 -0.026031 -0.017117 -0.006471 3.14711 4.24316 21.21318 -0.026031 -0.017117 -0.006471 3.16136 8.21631 19.02956 -0.058231 -0.187570 0.062749 4.17696 1.30050 12.83495 -0.045551 -0.024578 -0.005194 6.76659 3.26602 19.02956 -0.058231 -0.187570 0.062749 0.57173 6.25079 12.83495 -0.045551 -0.024578 -0.005194 0.80990 2.48123 18.89794 0.002370 0.019748 0.021638 6.65886 6.96855 12.23054 0.005296 -0.060984 -0.009043 4.41513 7.43152 18.89794 0.002370 0.019748 0.021638 3.05363 2.01825 12.23054 0.005296 -0.060984 -0.009043 3.09869 8.68158 20.53175 0.009254 0.064602 0.006696 4.48449 0.02090 12.19904 0.004386 -0.006726 0.039053 6.70392 3.73129 20.53175 0.009254 0.064602 0.006696 0.87925 4.97119 12.19904 0.004386 -0.006726 0.039053 3.15627 9.42331 18.23594 0.013149 0.137078 -0.078608 3.77120 0.97468 14.31988 0.009040 0.050900 0.008442 6.76150 4.47301 18.23594 0.013149 0.137078 -0.078608 0.16596 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21.52081 -0.002091 0.013989 0.016521 1.90988 0.05761 20.52046 -0.003997 0.004898 0.025313 1.85571 8.15562 21.51474 0.011804 0.006398 0.001034 5.51511 5.00790 20.52046 -0.003997 0.004898 0.025313 5.46095 3.20532 21.51474 0.011804 0.006398 0.001034 0.74856 4.98297 20.40820 -0.001742 0.005524 0.042618 0.77893 3.29083 21.58673 -0.001956 -0.010304 -0.054149 4.35379 0.03268 20.40820 -0.001742 0.005524 0.042618 4.38416 8.24112 21.58673 -0.001956 -0.010304 -0.054149 1.72942 6.10622 19.78755 0.032617 0.006548 0.033532 1.64360 2.04352 21.75513 0.031147 0.003120 0.004176 5.33466 1.15592 19.78755 0.032617 0.006548 0.033532 5.24883 6.99382 21.75513 0.031147 0.003120 0.004176 2.44352 6.10775 23.02274 -0.017892 0.060601 0.025321 2.36141 3.20843 18.89689 0.021255 -0.034168 0.026316 6.04876 1.15746 23.02274 -0.017892 0.060601 0.025321 5.96665 8.15873 18.89689 0.021255 -0.034168 0.026316 6.06117 9.66779 23.71944 0.043764 -0.007289 -0.016859 0.36783 8.11694 18.82935 0.041520 -0.027102 -0.032227 2.45593 4.71749 23.71944 0.043764 -0.007289 -0.016859 3.97307 3.16665 18.82935 0.041520 -0.027102 -0.032227 ----------------------------------------------------------------------------------- total drift: -0.001880 0.004214 0.000849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2724830006 eV energy without entropy= -505.2724830006 energy(sigma->0) = -505.27248300 d Force = 0.1926675E-02[ 0.443E-04, 0.381E-02] d Energy = 0.1938135E-02-0.115E-04 d Force = 0.1101188E+01[ 0.111E+01, 0.109E+01] d Ewald = 0.1101184E+01 0.418E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2195912E-02 (-0.4147060E-01) number of electron 319.9999992 magnetization augmentation part 24.2978979 magnetization free energy = -0.499818193374E+03 energy without entropy= -0.499818193374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7530553E-03 (-0.8364828E-03) number of electron 319.9999992 magnetization augmentation part 24.2975739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0067 1.0067 free energy = -0.499818946430E+03 energy without entropy= -0.499818946430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4603953E-04 (-0.1434143E-04) number of electron 319.9999992 magnetization augmentation part 24.2974523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 1.0005 1.9230 free energy = -0.499818900390E+03 energy without entropy= -0.499818900390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7457144E-05 (-0.1174630E-04) number of electron 319.9999992 magnetization augmentation part 24.2973754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.1872 0.9959 0.9959 free energy = -0.499818892933E+03 energy without entropy= -0.499818892933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.7252893E-06 (-0.1905713E-05) number of electron 319.9999992 magnetization augmentation part 24.2973754 magnetization free energy = -0.499818893658E+03 energy without entropy= -0.499818893658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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(eV/Angst) ----------------------------------------------------------------------------------- 7.13814 9.68130 15.18602 -0.079133 0.010772 -0.008585 3.53291 4.73101 15.18602 -0.079133 0.010772 -0.008585 6.75253 9.19368 21.21342 -0.027021 -0.018000 -0.010554 3.14730 4.24338 21.21342 -0.027021 -0.018000 -0.010554 3.16137 8.21690 19.03041 -0.046028 -0.140226 0.033585 4.17695 1.29973 12.83493 -0.035272 -0.014962 0.014384 6.76661 3.26661 19.03041 -0.046028 -0.140226 0.033585 0.57172 6.25002 12.83493 -0.035272 -0.014962 0.014384 0.80988 2.48222 18.89888 0.008784 0.013254 0.024276 6.65873 6.96695 12.23059 -0.004308 -0.053476 -0.021273 4.41511 7.43251 18.89888 0.008784 0.013254 0.024276 3.05350 2.01666 12.23059 -0.004308 -0.053476 -0.021273 3.09853 8.68338 20.53206 0.010932 0.058728 0.013073 4.48507 0.02028 12.19962 0.004387 -0.017932 0.034859 6.70377 3.73309 20.53206 0.010932 0.058728 0.013073 0.87983 4.97057 12.19962 0.004387 -0.017932 0.034859 3.15605 9.42406 18.23595 0.014995 0.113566 -0.061811 3.77104 0.97500 14.32018 0.009226 0.045335 0.003003 6.76128 4.47377 18.23595 0.014995 0.113566 -0.061811 0.16581 5.92530 14.32018 0.009226 0.045335 0.003003 1.99829 7.32686 18.79335 0.008377 0.037241 0.008875 5.38088 2.19272 12.90588 0.027193 -0.027988 0.036734 5.60353 2.37657 18.79335 0.008377 0.037241 0.008875 1.77565 7.14302 12.90588 0.027193 -0.027988 0.036734 1.06752 0.54081 16.81526 -0.022137 -0.100558 -0.040256 5.75703 8.56745 14.04138 0.031508 0.016518 0.079372 4.67276 5.49110 16.81526 -0.022137 -0.100558 -0.040256 2.15179 3.61716 14.04138 0.031508 0.016518 0.079372 1.76475 5.02058 16.30600 0.089283 0.048761 0.066105 5.03951 4.63619 13.89654 -0.049709 -0.002483 0.010824 5.36998 0.07028 16.30600 0.089283 0.048761 0.066105 1.43428 9.58648 13.89654 -0.049709 -0.002483 0.010824 0.67945 7.82274 15.98595 -0.034073 0.079375 0.055694 7.01846 1.89657 14.82870 0.015059 0.078857 -0.100594 4.28468 2.87245 15.98595 -0.034073 0.079375 0.055694 3.41322 6.84687 14.82870 0.015059 0.078857 -0.100594 1.10815 0.61569 20.71951 -0.009418 -0.001845 0.023025 1.00905 7.83877 21.94799 -0.012923 -0.001890 0.006227 4.71338 5.56599 20.71951 -0.009418 -0.001845 0.023025 4.61429 2.88848 21.94799 -0.012923 -0.001890 0.006227 1.55646 5.52662 20.60409 -0.007733 0.020615 -0.041079 1.63611 3.00171 22.00604 0.014961 -0.024296 -0.027369 5.16169 0.57632 20.60409 -0.007733 0.020615 -0.041079 5.24134 7.95200 22.00604 0.014961 -0.024296 -0.027369 2.95419 5.27872 23.09631 0.010969 -0.033107 -0.031796 3.19789 3.45824 19.36147 -0.013131 0.034585 0.053185 6.55942 0.32842 23.09631 0.010969 -0.033107 -0.031796 6.80312 8.40854 19.36147 -0.013131 0.034585 0.053185 1.12581 1.50208 16.93620 -0.021367 0.021802 -0.063965 6.15265 7.91595 13.37012 0.058038 -0.060013 -0.052512 4.73105 6.45237 16.93620 -0.021367 0.021802 -0.063965 2.54742 2.96565 13.37012 0.058038 -0.060013 -0.052512 1.90197 0.15599 17.15848 -0.048667 -0.001329 0.031977 5.21759 9.11898 13.38668 -0.045984 0.037372 -0.059794 5.50720 5.10629 17.15848 -0.048667 -0.001329 0.031977 1.61235 4.16868 13.38668 -0.045984 0.037372 -0.059794 1.10612 5.22753 15.57298 0.023549 -0.079727 -0.027408 5.89805 5.11783 14.02291 0.067666 0.019719 -0.020671 4.71135 0.27724 15.57298 0.023549 -0.079727 -0.027408 2.29281 0.16753 14.02291 0.067666 0.019719 -0.020671 1.76684 5.82845 16.85378 -0.029036 -0.060553 -0.060092 5.19539 3.82249 13.34667 0.020455 -0.021205 -0.039438 5.37208 0.87816 16.85378 -0.029036 -0.060553 -0.060092 1.59015 8.77279 13.34667 0.020455 -0.021205 -0.039438 1.63105 7.86946 15.74236 -0.034391 0.000402 0.020848 6.41628 2.00195 14.00138 -0.005387 0.000355 0.071794 5.23629 2.91917 15.74236 -0.034391 0.000402 0.020848 2.81104 6.95225 14.00138 -0.005387 0.000355 0.071794 0.35246 7.10971 15.32689 -0.023100 0.008266 -0.043672 0.63946 2.37279 14.58216 -0.008717 0.010546 0.012510 3.95770 2.15942 15.32689 -0.023100 0.008266 -0.043672 4.24469 7.32309 14.58216 -0.008717 0.010546 0.012510 0.97258 1.21491 19.91410 0.006293 -0.004774 0.033056 0.93001 6.94436 21.52163 -0.003621 0.008801 0.011636 4.57782 6.16520 19.91410 0.006293 -0.004774 0.033056 4.53525 1.99406 21.52163 -0.003621 0.008801 0.011636 1.90972 0.05775 20.52077 -0.001984 0.005759 0.024279 1.85582 8.15596 21.51461 0.010328 0.007176 0.002286 5.51495 5.00804 20.52077 -0.001984 0.005759 0.024279 5.46106 3.20567 21.51461 0.010328 0.007176 0.002286 0.74866 4.98322 20.40905 -0.000559 0.009364 0.041908 0.77927 3.28999 21.58584 -0.003379 -0.006759 -0.052700 4.35389 0.03292 20.40905 -0.000559 0.009364 0.041908 4.38451 8.24028 21.58584 -0.003379 -0.006759 -0.052700 1.73030 6.10604 19.78806 0.026839 0.006333 0.036494 1.64379 2.04286 21.75467 0.032548 0.001832 0.003031 5.33554 1.15574 19.78806 0.026839 0.006333 0.036494 5.24902 6.99315 21.75467 0.032548 0.001832 0.003031 2.44341 6.10764 23.02428 -0.008470 0.044608 0.024595 2.36147 3.20761 18.89823 0.013303 -0.035384 0.021238 6.04864 1.15735 23.02428 -0.008470 0.044608 0.024595 5.96670 8.15791 18.89823 0.013303 -0.035384 0.021238 6.06392 9.66651 23.71910 0.038748 -0.010853 -0.010909 0.36784 8.11698 18.82901 0.032103 -0.022581 -0.024397 2.45869 4.71622 23.71910 0.038748 -0.010853 -0.010909 3.97307 3.16668 18.82901 0.032103 -0.022581 -0.024397 ----------------------------------------------------------------------------------- total drift: -0.000430 -0.001855 0.000048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2759395893 eV energy without entropy= -505.2759395893 energy(sigma->0) = -505.27593959 d Force = 0.3457199E-02[ 0.321E-02, 0.371E-02] d Energy = 0.3456589E-02 0.610E-06 d Force =-0.2436503E+00[-0.239E+00,-0.249E+00] d Ewald =-0.2436527E+00 0.239E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003457 1 .order -0.003457 -0.003707 -0.003208 (g-gl).g = 0.274E-01 g.g = 0.271E-01 gl.gl = 0.179E-01 g(Force) = 0.271E-01 g(Stress)= 0.000E+00 ortho = 0.118E-03 gamma = 1.53254 trial = 0.13601 opt step = 0.54405 (harmonic = 1.01031) maximal distance =0.01121940 next E = -505.286250 (d E = -0.01377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4577185E-03 (-0.3732456E+00) number of electron 319.9999991 magnetization augmentation part 24.3014297 magnetization free energy = -0.499818435215E+03 energy without entropy= -0.499818435215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6738772E-02 (-0.7514287E-02) number of electron 319.9999991 magnetization augmentation part 24.3008858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 1.0021 free energy = -0.499825173987E+03 energy without entropy= -0.499825173987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4485060E-03 (-0.1303370E-03) number of electron 319.9999991 magnetization augmentation part 24.3001424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 1.0052 1.8860 free energy = -0.499824725481E+03 energy without entropy= -0.499824725481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9526597E-04 (-0.1061478E-03) number of electron 319.9999991 magnetization augmentation part 24.2997893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.1737 0.9989 0.9989 free energy = -0.499824630215E+03 energy without entropy= -0.499824630215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1245411E-05 (-0.1772055E-04) number of electron 319.9999991 magnetization augmentation part 24.2998418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.4371 0.8228 1.1222 1.1222 free energy = -0.499824628969E+03 energy without entropy= -0.499824628969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2833556E-05 (-0.3669196E-05) number of electron 319.9999991 magnetization augmentation part 24.2998418 magnetization free energy = -0.499824631803E+03 energy without entropy= -0.499824631803E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6594 2 -41.6594 3 -44.5161 4 -44.5161 5 -99.8837 6 -96.6777 7 -99.8837 8 -96.6777 9 -79.6147 10 -76.1736 11 -79.6147 12 -76.1736 13 -79.9884 14 -76.1808 15 -79.9884 16 -76.1808 17 -79.2240 18 -76.7212 19 -79.2240 20 -76.7212 21 -79.5949 22 -76.5043 23 -79.5949 24 -76.5043 25 -78.5919 26 -76.9808 27 -78.5919 28 -76.9808 29 -78.0562 30 -76.9731 31 -78.0562 32 -76.9731 33 -77.8024 34 -77.3880 35 -77.8023 36 -77.3880 37 -80.5549 38 -80.5087 39 -80.5549 40 -80.5087 41 -80.6061 42 -80.4566 43 -80.6061 44 -80.4566 45 -81.2785 46 -79.7502 47 -81.2785 48 -79.7502 49 -42.5380 50 -39.9368 51 -42.5380 52 -39.9368 53 -42.2455 54 -40.0329 55 -42.2455 56 -40.0329 57 -41.0898 58 -40.3684 59 -41.0898 60 -40.3684 61 -42.0774 62 -40.2688 63 -42.0774 64 -40.2688 65 -41.7083 66 -40.1078 67 -41.7083 68 -40.1078 69 -40.6110 70 -40.9547 71 -40.6110 72 -40.9547 73 -43.4332 74 -44.0237 75 -43.4332 76 -44.0237 77 -43.9304 78 -43.8293 79 -43.9304 80 -43.8293 81 -44.0518 82 -43.8796 83 -44.0518 84 -43.8796 85 -43.4060 86 -43.9321 87 -43.4060 88 -43.9321 89 -45.0298 90 -43.1058 91 -45.0298 92 -43.1058 93 -45.0890 94 -43.1480 95 -45.0890 96 -43.1480 E-fermi : -2.2568 XC(G=0): -4.2091 alpha+bet : -3.1374 Fermi energy: -2.2567700447 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3587 2.00000 2 -28.3397 2.00000 3 -26.0008 2.00000 4 -25.9836 2.00000 5 -25.5304 2.00000 6 -25.4491 2.00000 7 -25.3395 2.00000 8 -25.2702 2.00000 9 -25.2672 2.00000 10 -25.1384 2.00000 11 -25.1148 2.00000 12 -25.0303 2.00000 13 -24.9222 2.00000 14 -24.8711 2.00000 15 -24.4610 2.00000 16 -24.4575 2.00000 17 -24.2196 2.00000 18 -24.1767 2.00000 19 -24.1649 2.00000 20 -24.1561 2.00000 21 -23.9477 2.00000 22 -23.8590 2.00000 23 -23.3190 2.00000 24 -23.2971 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----------------------------------------------------------------------------------------------- -.560E+02 -.445E+01 0.195E+03 0.568E-13 0.746E-12 0.239E-11 0.560E+02 0.445E+01 -.195E+03 0.462E-02 0.665E-02 -.819E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.13547 9.68096 15.18439 -0.049922 0.012579 -0.012109 3.53024 4.73066 15.18439 -0.049922 0.012579 -0.012109 6.75311 9.19435 21.21414 -0.029909 -0.020750 -0.022648 3.14788 4.24405 21.21414 -0.029909 -0.020750 -0.022648 3.16142 8.21866 19.03297 -0.009161 0.002679 -0.055850 4.17692 1.29741 12.83488 -0.004030 0.014532 0.074494 6.76666 3.26837 19.03297 -0.009161 0.002679 -0.055850 0.57169 6.24770 12.83488 -0.004030 0.014532 0.074494 0.80982 2.48519 18.90170 0.026982 -0.005571 0.033075 6.65835 6.96216 12.23074 -0.031677 -0.030325 -0.057593 4.41505 7.43548 18.90170 0.026982 -0.005571 0.033075 3.05312 2.01186 12.23074 -0.031677 -0.030325 -0.057593 3.09807 8.68878 20.53301 0.016022 0.040598 0.033200 4.48682 0.01842 12.20137 0.004345 -0.052376 0.021261 6.70331 3.73849 20.53301 0.016022 0.040598 0.033200 0.88158 4.96872 12.20137 0.004345 -0.052376 0.021261 3.15538 9.42633 18.23598 0.021369 0.046319 -0.013700 3.77058 0.97598 14.32111 0.009833 0.027467 -0.013852 6.76062 4.47603 18.23598 0.021369 0.046319 -0.013700 0.16534 5.92627 14.32111 0.009833 0.027467 -0.013852 1.99996 7.32978 18.79542 -0.051611 -0.019117 0.009323 5.38049 2.19100 12.90680 0.025924 -0.028161 0.024496 5.60520 2.37948 18.79542 -0.051611 -0.019117 0.009323 1.77525 7.14130 12.90680 0.025924 -0.028161 0.024496 1.06245 0.53620 16.81697 -0.073384 0.016420 -0.049377 5.75944 8.56427 14.04004 -0.004341 0.047586 0.081193 4.66769 5.48650 16.81697 -0.073384 0.016420 -0.049377 2.15421 3.61397 14.04004 -0.004341 0.047586 0.081193 1.76601 5.02448 16.29963 0.072273 -0.009394 0.050295 5.03985 4.63402 13.89615 -0.047387 0.011639 0.013843 5.37124 0.07418 16.29963 0.072273 -0.009394 0.050295 1.43462 9.58431 13.89615 -0.047387 0.011639 0.013843 0.67528 7.82568 15.98575 -0.022216 0.061390 0.055264 7.02096 1.89691 14.82860 0.035410 0.101666 -0.124943 4.28052 2.87538 15.98575 -0.022216 0.061390 0.055264 3.41572 6.84720 14.82860 0.035410 0.101666 -0.124943 1.10833 0.61708 20.72072 -0.021728 -0.007749 0.020821 1.00891 7.84049 21.94732 -0.001411 0.012776 0.023833 4.71357 5.56738 20.72072 -0.021728 -0.007749 0.020821 4.61415 2.89019 21.94732 -0.001411 0.012776 0.023833 1.55602 5.52900 20.60693 0.003209 0.008033 -0.051151 1.63712 3.00002 22.00361 0.014466 -0.018655 -0.020052 5.16125 0.57870 20.60693 0.003209 0.008033 -0.051151 5.24235 7.95031 22.00361 0.014466 -0.018655 -0.020052 2.95634 5.27805 23.09403 -0.006036 0.024356 -0.031897 3.19830 3.45916 19.36202 0.034053 0.031457 0.044557 6.56158 0.32775 23.09403 -0.006036 0.024356 -0.031897 6.80354 8.40945 19.36202 0.034053 0.031457 0.044557 1.12346 1.50075 16.92408 -0.013531 -0.070252 -0.066773 6.15325 7.91410 13.36733 0.064357 -0.069131 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21.75328 0.036794 -0.002572 -0.000308 2.44306 6.10731 23.02891 0.020911 -0.004937 0.022419 2.36164 3.20515 18.90223 -0.010027 -0.039092 0.006218 6.04830 1.15701 23.02891 0.020911 -0.004937 0.022419 5.96687 8.15545 18.90223 -0.010027 -0.039092 0.006218 6.07220 9.66269 23.71810 0.024867 -0.020412 0.005975 0.36786 8.11707 18.82800 0.004201 -0.009129 -0.001309 2.46696 4.71239 23.71810 0.024867 -0.020412 0.005975 3.97309 3.16678 18.82800 0.004201 -0.009129 -0.001309 ----------------------------------------------------------------------------------- total drift: -0.000937 0.002564 -0.003694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2833451996 eV energy without entropy= -505.2833451996 energy(sigma->0) = -505.28334520 d Force = 0.7379755E-02[ 0.514E-02, 0.962E-02] d Energy = 0.7405610E-02-0.259E-04 d Force =-0.6716562E+00[-0.627E+00,-0.716E+00] d Ewald =-0.6716384E+00-0.177E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2699919E-01 (-0.1494045E+01) number of electron 319.9999991 magnetization augmentation part 24.3071321 magnetization free energy = -0.499797629776E+03 energy without entropy= -0.499797629776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2716831E-01 (-0.3029541E-01) number of electron 319.9999991 magnetization augmentation part 24.3073473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 free energy = -0.499824798082E+03 energy without entropy= -0.499824798082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1833629E-02 (-0.5284544E-03) number of electron 319.9999991 magnetization augmentation part 24.3047452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 1.0107 1.8556 free energy = -0.499822964453E+03 energy without entropy= -0.499822964453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4046648E-03 (-0.4183291E-03) number of electron 319.9999991 magnetization augmentation part 24.3037351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 2.1636 1.0056 1.0056 free energy = -0.499822559788E+03 energy without entropy= -0.499822559788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3506939E-05 (-0.6933571E-04) number of electron 319.9999991 magnetization augmentation part 24.3039808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.4311 0.8244 1.1217 1.1217 free energy = -0.499822556281E+03 energy without entropy= -0.499822556281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9873140E-05 (-0.1374833E-04) number of electron 319.9999991 magnetization augmentation part 24.3040535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.4679 1.1963 1.1963 0.9614 0.9614 free energy = -0.499822566154E+03 energy without entropy= -0.499822566154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3991227E-06 (-0.9600494E-06) number of electron 319.9999991 magnetization augmentation part 24.3040535 magnetization free energy = -0.499822566553E+03 energy without entropy= -0.499822566553E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6247 2 -41.6247 3 -44.4927 4 -44.4927 5 -99.8580 6 -96.6872 7 -99.8580 8 -96.6872 9 -79.5944 10 -76.1929 11 -79.5944 12 -76.1929 13 -79.9833 14 -76.2069 15 -79.9833 16 -76.2069 17 -79.1602 18 -76.7186 19 -79.1602 20 -76.7186 21 -79.5913 22 -76.5043 23 -79.5913 24 -76.5043 25 -78.5646 26 -76.9833 27 -78.5646 28 -76.9833 29 -78.0318 30 -76.9561 31 -78.0318 32 -76.9561 33 -77.7875 34 -77.3627 35 -77.7875 36 -77.3627 37 -80.5357 38 -80.4927 39 -80.5357 40 -80.4927 41 -80.5894 42 -80.4367 43 -80.5894 44 -80.4367 45 -81.2836 46 -79.7254 47 -81.2836 48 -79.7254 49 -42.4617 50 -39.9525 51 -42.4617 52 -39.9525 53 -42.2404 54 -40.0301 55 -42.2404 56 -40.0301 57 -41.0501 58 -40.3530 59 -41.0501 60 -40.3530 61 -42.0901 62 -40.2582 63 -42.0901 64 -40.2582 65 -41.6966 66 -40.0804 67 -41.6966 68 -40.0804 69 -40.6078 70 -40.9074 71 -40.6078 72 -40.9074 73 -43.4212 74 -44.0116 75 -43.4212 76 -44.0116 77 -43.9055 78 -43.8145 79 -43.9055 80 -43.8145 81 -44.0217 82 -43.8670 83 -44.0217 84 -43.8670 85 -43.3990 86 -43.9071 87 -43.3990 88 -43.9071 89 -45.0075 90 -43.0912 91 -45.0075 92 -43.0912 93 -45.1031 94 -43.1105 95 -45.1031 96 -43.1105 E-fermi : -2.2558 XC(G=0): -4.2175 alpha+bet : -3.1374 Fermi energy: -2.2558016458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3444 2.00000 2 -28.3253 2.00000 3 -25.9979 2.00000 4 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(eV): -5.46194 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 81332.87348 81833.95739-88421.72177 -488.32649 213.16712 596.38615 Hartree 86084.14032 86482.97331-80575.26119 -329.79514 102.63698 350.94730 E(xc) -1471.54150 -1471.00122 -1474.35366 -0.56295 0.32358 1.72500 Local ************************164634.71861 806.10681 -286.26617 -905.89339 n-local -841.42180 -836.28353 -859.59800 -2.98342 -1.87726 2.32736 augment 207.72483 208.50329 219.81184 0.57395 -1.99164 -2.40383 Kinetic 6078.81405 6081.12311 6268.31193 11.62278 -24.86390 -42.18427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82555 -6.82088 -5.87419 0.12824 -0.07815 0.09984 ------------------------------------------------------------------------------------- Total 6.05430 4.86728 -1.22777 -3.23622 1.05055 1.00416 in kB 5.22608 4.20144 -1.05982 -2.79351 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2845076919 eV energy without entropy= -505.2845076919 energy(sigma->0) = -505.28450769 d Force = 0.1038066E-02[-0.820E-02, 0.103E-01] d Energy = 0.1162492E-02-0.124E-03 d Force =-0.1077508E+01[-0.901E+00,-0.125E+01] d Ewald =-0.1077244E+01-0.264E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1694525E-02 (-0.2939779E+00) number of electron 319.9999990 magnetization augmentation part 24.3012157 magnetization free energy = -0.499820871629E+03 energy without entropy= -0.499820871629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5291789E-02 (-0.5882120E-02) number of electron 319.9999990 magnetization augmentation part 24.3025306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 0.9945 free energy = -0.499826163418E+03 energy without entropy= -0.499826163418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3378162E-03 (-0.1016751E-03) number of electron 319.9999990 magnetization augmentation part 24.3022546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 0.9986 1.9310 free energy = -0.499825825602E+03 energy without entropy= -0.499825825602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5926970E-04 (-0.8742020E-04) number of electron 319.9999990 magnetization augmentation part 24.3023278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.1884 0.9830 0.9830 free energy = -0.499825766332E+03 energy without entropy= -0.499825766332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2325374E-05 (-0.1455635E-04) number of electron 319.9999990 magnetization augmentation part 24.3023942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.4427 0.8260 1.1171 1.1171 free energy = -0.499825768657E+03 energy without entropy= -0.499825768657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4461632E-05 (-0.3193004E-05) number of electron 319.9999990 magnetization augmentation part 24.3023942 magnetization free energy = -0.499825773119E+03 energy without entropy= -0.499825773119E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.4980 4 -44.4980 5 -99.8629 6 -96.6819 7 -99.8629 8 -96.6819 9 -79.5975 10 -76.1844 11 -79.5975 12 -76.1844 13 -79.9788 14 -76.1940 15 -79.9788 16 -76.1940 17 -79.1820 18 -76.7170 19 -79.1820 20 -76.7170 21 -79.5872 22 -76.5040 23 -79.5872 24 -76.5040 25 -78.5698 26 -76.9802 27 -78.5698 28 -76.9802 29 -78.0397 30 -76.9619 31 -78.0397 32 -76.9619 33 -77.7887 34 -77.3712 35 -77.7887 36 -77.3712 37 -80.5377 38 -80.4953 39 -80.5377 40 -80.4953 41 -80.5905 42 -80.4416 43 -80.5905 44 -80.4416 45 -81.2791 46 -79.7298 47 -81.2791 48 -79.7298 49 -42.4895 50 -39.9449 51 -42.4895 52 -39.9449 53 -42.2360 54 -40.0295 55 -42.2360 56 -40.0295 57 -41.0648 58 -40.3576 59 -41.0648 60 -40.3576 61 -42.0803 62 -40.2614 63 -42.0803 64 -40.2614 65 -41.6967 66 -40.0897 67 -41.6967 68 -40.0897 69 -40.6056 70 -40.9255 71 -40.6056 72 -40.9255 73 -43.4199 74 -44.0120 75 -43.4199 76 -44.0120 77 -43.9101 78 -43.8162 79 -43.9101 80 -43.8162 81 -44.0287 82 -43.8673 83 -44.0287 84 -43.8673 85 -43.3957 86 -43.9139 87 -43.3957 88 -43.9139 89 -45.0160 90 -43.0907 91 -45.0160 92 -43.0907 93 -45.0957 94 -43.1203 95 -45.0957 96 -43.1203 E-fermi : -2.2518 XC(G=0): -4.2166 alpha+bet : -3.1374 Fermi energy: -2.2518461869 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3441 2.00000 2 -28.3250 2.00000 3 -25.9974 2.00000 4 -25.9805 2.00000 5 -25.5176 2.00000 6 -25.4359 2.00000 7 -25.3262 2.00000 8 -25.2567 2.00000 9 -25.2543 2.00000 10 -25.1507 2.00000 11 -25.1272 2.00000 12 -25.0144 2.00000 13 -24.9049 2.00000 14 -24.8552 2.00000 15 -24.4398 2.00000 16 -24.4333 2.00000 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-485.02308 210.53603 593.55341 Hartree 86079.96421 86480.12744-80571.32579 -327.72301 101.60904 349.13587 E(xc) -1471.50992 -1470.96414 -1474.30703 -0.56317 0.32594 1.72161 Local ************************164628.05012 800.93683 -282.68058 -901.15042 n-local -841.54946 -836.28248 -859.60171 -2.95253 -1.94997 2.28194 augment 207.69577 208.47738 219.82025 0.56182 -2.00124 -2.41815 Kinetic 6078.60375 6080.74239 6268.27609 11.36568 -24.82711 -42.31653 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82945 -6.82352 -5.88004 0.12829 -0.07441 0.09516 ------------------------------------------------------------------------------------- Total 5.77879 4.81375 -1.43272 -3.26917 0.93771 0.90289 in kB 4.98827 4.15524 -1.23673 -2.82196 0.80943 0.77938 external pressure = 2.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors 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0.232E+01 0.431E+01 -.304E-03 -.201E-04 -.184E-03 ----------------------------------------------------------------------------------------------- -.570E+02 -.445E+01 0.194E+03 -.128E-12 -.426E-12 0.171E-11 0.570E+02 0.446E+01 -.194E+03 -.307E-02 -.492E-02 0.472E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.13251 9.68057 15.18258 -0.016776 0.014764 -0.013387 3.52727 4.73028 15.18258 -0.016776 0.014764 -0.013387 6.75375 9.19510 21.21495 -0.033178 -0.024050 -0.039067 3.14852 4.24480 21.21495 -0.033178 -0.024050 -0.039067 3.16147 8.22062 19.03582 0.033105 0.161155 -0.156066 4.17689 1.29483 12.83483 0.030837 0.047365 0.146920 6.76671 3.27033 19.03582 0.033105 0.161155 -0.156066 0.57165 6.24512 12.83483 0.030837 0.047365 0.146920 0.80975 2.48849 18.90483 0.046756 -0.026270 0.043350 6.65793 6.95683 12.23091 -0.061432 -0.006298 -0.098451 4.41499 7.43879 18.90483 0.046756 -0.026270 0.043350 3.05270 2.00653 12.23091 -0.061432 -0.006298 -0.098451 3.09756 8.69478 20.53406 0.021511 0.021013 0.058074 4.48876 0.01635 12.20330 0.005376 -0.093001 0.004321 6.70280 3.74449 20.53406 0.021511 0.021013 0.058074 0.88353 4.96665 12.20330 0.005376 -0.093001 0.004321 3.15465 9.42885 18.23602 0.028458 -0.026588 0.039011 3.77007 0.97706 14.32213 0.010040 0.008121 -0.035204 6.75988 4.47856 18.23602 0.028458 -0.026588 0.039011 0.16483 5.92735 14.32213 0.010040 0.008121 -0.035204 2.00181 7.33302 18.79772 -0.118788 -0.082000 0.010153 5.38005 2.18909 12.90781 0.021730 -0.030752 0.010022 5.60705 2.38272 18.79772 -0.118788 -0.082000 0.010153 1.77481 7.13938 12.90781 0.021730 -0.030752 0.010022 1.05681 0.53108 16.81888 -0.131622 0.155252 -0.062497 5.76213 8.56073 14.03855 -0.043809 0.081202 0.081024 4.66204 5.48137 16.81888 -0.131622 0.155252 -0.062497 2.15689 3.61043 14.03855 -0.043809 0.081202 0.081024 1.76741 5.02882 16.29255 0.052459 -0.064519 0.032892 5.04023 4.63161 13.89573 -0.043801 0.026482 0.015691 5.37265 0.07853 16.29255 0.052459 -0.064519 0.032892 1.43499 9.58190 13.89573 -0.043801 0.026482 0.015691 0.67065 7.82895 15.98552 -0.011054 0.041494 0.054701 7.02374 1.89729 14.82850 0.058008 0.127487 -0.153981 4.27588 2.87865 15.98552 -0.011054 0.041494 0.054701 3.41851 6.84758 14.82850 0.058008 0.127487 -0.153981 1.10854 0.61863 20.72206 -0.035860 -0.013997 0.019023 1.00875 7.84240 21.94657 0.011300 0.028893 0.043922 4.71377 5.56892 20.72206 -0.035860 -0.013997 0.019023 4.61399 2.89210 21.94657 0.011300 0.028893 0.043922 1.55553 5.53164 20.61008 0.015734 -0.005044 -0.061646 1.63824 2.99813 22.00091 0.013926 -0.012331 -0.011889 5.16077 0.58135 20.61008 0.015734 -0.005044 -0.061646 5.24347 7.94843 22.00091 0.013926 -0.012331 -0.011889 2.95874 5.27730 23.09150 -0.028060 0.089189 -0.028345 3.19877 3.46018 19.36262 0.085704 0.028455 0.035146 6.56397 0.32700 23.09150 -0.028060 0.089189 -0.028345 6.80400 8.41047 19.36262 0.085704 0.028455 0.035146 1.12084 1.49927 16.91060 -0.006174 -0.180752 -0.066967 6.15392 7.91204 13.36424 0.070588 -0.078045 -0.067758 4.72607 6.44957 16.91060 -0.006174 -0.180752 -0.066967 2.54869 2.96175 13.36424 0.070588 -0.078045 -0.067758 1.88959 0.14888 17.16258 0.057017 -0.019938 0.072425 5.21745 9.11615 13.38958 -0.011751 -0.003193 -0.043955 5.49483 5.09918 17.16258 0.057017 -0.019938 0.072425 1.61221 4.16586 13.38958 -0.011751 -0.003193 -0.043955 1.10674 5.24531 15.56306 0.011578 -0.083880 -0.026066 5.89684 5.11826 14.01901 0.041654 -0.002220 -0.013701 4.71198 0.29501 15.56306 0.011578 -0.083880 -0.026066 2.29161 0.16797 14.01901 0.041654 -0.002220 -0.013701 1.76408 5.81992 16.85963 -0.020607 0.036026 -0.010128 5.19700 3.81874 13.34516 0.020869 -0.019625 -0.031410 5.36932 0.86962 16.85963 -0.020607 0.036026 -0.010128 1.59176 8.76904 13.34516 0.020869 -0.019625 -0.031410 1.62399 7.87285 15.74846 -0.036520 0.013710 0.028632 6.41567 2.00084 14.00308 0.050781 0.013832 0.108700 5.22922 2.92256 15.74846 -0.036520 0.013710 0.028632 2.81043 6.95114 14.00308 0.050781 0.013832 0.108700 0.34859 7.11674 15.32414 -0.040023 -0.000073 -0.032561 0.64492 2.37839 14.58204 -0.100516 -0.041058 0.011808 3.95383 2.16644 15.32414 -0.040023 -0.000073 -0.032561 4.25016 7.32869 14.58204 -0.100516 -0.041058 0.011808 0.96939 1.21411 19.91496 0.022652 0.002763 0.031348 0.93213 6.94563 21.52680 -0.012903 -0.023961 -0.018948 4.57463 6.16441 19.91496 0.022652 0.002763 0.031348 4.53736 1.99534 21.52680 -0.012903 -0.023961 -0.018948 1.90869 0.05864 20.52271 0.011123 0.010664 0.017292 1.85653 8.15815 21.51381 0.002325 0.012293 0.009423 5.51393 5.00894 20.52271 0.011123 0.010664 0.017292 5.46176 3.20786 21.51381 0.002325 0.012293 0.009423 0.74927 4.98477 20.41443 0.006553 0.033073 0.036800 0.78147 3.28466 21.58016 -0.012832 0.015405 -0.044364 4.35450 0.03447 20.41443 0.006553 0.033073 0.036800 4.38670 8.23496 21.58016 -0.012832 0.015405 -0.044364 1.73586 6.10489 19.79125 -0.009539 0.004687 0.055022 1.64499 2.03866 21.75174 0.041429 -0.006919 -0.004775 5.34109 1.15460 19.79125 -0.009539 0.004687 0.055022 5.25022 6.98895 21.75174 0.041429 -0.006919 -0.004775 2.44268 6.10694 23.03405 0.054548 -0.061289 0.018503 2.36183 3.20242 18.90669 -0.035075 -0.043147 -0.009971 6.04792 1.15664 23.03405 0.054548 -0.061289 0.018503 5.96706 8.15271 18.90669 -0.035075 -0.043147 -0.009971 6.08140 9.65843 23.71699 0.011006 -0.030232 0.022719 0.36787 8.11718 18.82687 -0.026748 0.005856 0.024217 2.47617 4.70814 23.71699 0.011006 -0.030232 0.022719 3.97311 3.16688 18.82687 -0.026748 0.005856 0.024217 ----------------------------------------------------------------------------------- total drift: -0.002040 -0.000484 0.001141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2863025421 eV energy without entropy= -505.2863025421 energy(sigma->0) = -505.28630254 d Force = 0.1764510E-02[-0.109E-03, 0.364E-02] d Energy = 0.1794850E-02-0.303E-04 d Force = 0.4344433E+00[ 0.469E+00, 0.400E+00] d Ewald = 0.4344141E+00 0.292E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2011345E-02 (-0.8658759E-01) number of electron 319.9999990 magnetization augmentation part 24.3026804 magnetization free energy = -0.499827780002E+03 energy without entropy= -0.499827780002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1578323E-02 (-0.1767395E-02) number of electron 319.9999990 magnetization augmentation part 24.3029094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 1.0009 free energy = -0.499829358325E+03 energy without entropy= -0.499829358325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1088600E-03 (-0.3191082E-04) number of electron 319.9999990 magnetization augmentation part 24.3020398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 1.0431 1.7658 free energy = -0.499829249465E+03 energy without entropy= -0.499829249465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2123290E-04 (-0.2321301E-04) number of electron 319.9999990 magnetization augmentation part 24.3017603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.1702 1.0012 1.0012 free energy = -0.499829228232E+03 energy without entropy= -0.499829228232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1897024E-05 (-0.3670834E-05) number of electron 319.9999990 magnetization augmentation part 24.3017603 magnetization free energy = -0.499829230129E+03 energy without entropy= -0.499829230129E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6322 2 -41.6322 3 -44.4924 4 -44.4924 5 -99.8643 6 -96.6874 7 -99.8643 8 -96.6874 9 -79.5963 10 -76.1871 11 -79.5963 12 -76.1871 13 -79.9766 14 -76.1939 15 -79.9766 16 -76.1939 17 -79.1934 18 -76.7306 19 -79.1934 20 -76.7306 21 -79.5828 22 -76.5094 23 -79.5828 24 -76.5094 25 -78.5719 26 -76.9764 27 -78.5719 28 -76.9764 29 -78.0399 30 -76.9614 31 -78.0399 32 -76.9614 33 -77.7920 34 -77.3736 35 -77.7920 36 -77.3736 37 -80.5340 38 -80.4893 39 -80.5340 40 -80.4893 41 -80.5889 42 -80.4359 43 -80.5889 44 -80.4359 45 -81.2786 46 -79.7260 47 -81.2786 48 -79.7260 49 -42.5037 50 -39.9306 51 -42.5037 52 -39.9306 53 -42.2257 54 -40.0241 55 -42.2257 56 -40.0241 57 -41.0587 58 -40.3557 59 -41.0587 60 -40.3557 61 -42.0849 62 -40.2574 63 -42.0849 64 -40.2574 65 -41.7030 66 -40.1029 67 -41.7030 68 -40.1029 69 -40.6072 70 -40.9375 71 -40.6072 72 -40.9375 73 -43.4197 74 -44.0037 75 -43.4197 76 -44.0037 77 -43.9039 78 -43.8106 79 -43.9039 80 -43.8106 81 -44.0266 82 -43.8607 83 -44.0266 84 -43.8607 85 -43.4006 86 -43.9081 87 -43.4006 88 -43.9081 89 -45.0213 90 -43.0807 91 -45.0213 92 -43.0807 93 -45.0912 94 -43.1187 95 -45.0912 96 -43.1187 E-fermi : -2.2503 XC(G=0): -4.2082 alpha+bet : -3.1374 Fermi energy: -2.2503115236 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3425 2.00000 2 -28.3235 2.00000 3 -25.9971 2.00000 4 -25.9804 2.00000 5 -25.5149 2.00000 6 -25.4330 2.00000 7 -25.3240 2.00000 8 -25.2517 2.00000 9 -25.2512 2.00000 10 -25.1548 2.00000 11 -25.1313 2.00000 12 -25.0100 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2.00000 114 -7.3440 2.00000 115 -7.3309 2.00000 116 -7.2963 2.00000 117 -7.2218 2.00000 118 -7.0603 2.00000 119 -7.0379 2.00000 120 -6.8342 2.00000 121 -6.7509 2.00000 122 -6.6892 2.00000 123 -6.5687 2.00000 124 -6.5525 2.00000 125 -6.4993 2.00000 126 -6.2772 2.00000 127 -6.2033 2.00000 128 -6.0613 2.00000 129 -6.0490 2.00000 130 -5.9583 2.00000 131 -5.8863 2.00000 132 -5.7925 2.00000 133 -5.5424 2.00000 134 -5.4712 2.00000 135 -5.3346 2.00000 136 -5.2359 2.00000 137 -5.1962 2.00000 138 -5.1210 2.00000 139 -5.0403 2.00000 140 -4.8748 2.00000 141 -4.8416 2.00000 142 -4.8004 2.00000 143 -4.6760 2.00000 144 -4.5882 2.00000 145 -4.5431 2.00000 146 -4.4237 2.00000 147 -4.4219 2.00000 148 -4.4118 2.00000 149 -4.4100 2.00000 150 -4.2945 2.00000 151 -4.2123 2.00000 152 -4.1879 2.00000 153 -3.8175 2.00000 154 -3.7478 2.00000 155 -2.9626 2.00000 156 -2.9457 2.00000 157 -2.9169 2.00000 158 -2.8226 2.00000 159 -2.5900 2.00000 160 -2.5893 2.00000 161 -1.1450 0.00000 162 0.1647 0.00000 163 0.3396 0.00000 164 0.7777 0.00000 165 1.3609 0.00000 166 1.5123 0.00000 167 2.0104 0.00000 168 2.1135 0.00000 169 2.1876 0.00000 170 2.2320 0.00000 171 2.3192 0.00000 172 2.4919 0.00000 173 2.6297 0.00000 174 2.6921 0.00000 175 2.8749 0.00000 176 2.9456 0.00000 177 3.0555 0.00000 178 3.0686 0.00000 179 3.1436 0.00000 180 3.2621 0.00000 181 3.2785 0.00000 182 3.3556 0.00000 183 3.4488 0.00000 184 3.5576 0.00000 185 3.5598 0.00000 186 3.7775 0.00000 187 3.7816 0.00000 188 3.8734 0.00000 189 3.9257 0.00000 190 4.0231 0.00000 191 4.0385 0.00000 192 4.1198 0.00000 193 4.1666 0.00000 194 4.2062 0.00000 195 4.3732 0.00000 196 4.4067 0.00000 197 4.4156 0.00000 198 4.5497 0.00000 199 4.6033 0.00000 200 4.8022 0.00000 201 4.9330 0.00000 202 5.0430 0.00000 203 5.0767 0.00000 204 5.1255 0.00000 205 5.1903 0.00000 206 5.2193 0.00000 207 5.2852 0.00000 208 5.3150 0.00000 209 5.4154 0.00000 210 5.4811 0.00000 211 5.5300 0.00000 212 5.5495 0.00000 213 5.5688 0.00000 214 5.6270 0.00000 215 5.6405 0.00000 216 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81330.53167 81834.13892-88420.93465 -485.70077 209.42728 594.68647 Hartree 86081.11004 86480.39904-80573.24647 -328.59222 101.72208 350.10109 E(xc) -1471.50488 -1470.96110 -1474.31014 -0.56293 0.32193 1.72336 Local ************************164631.82244 802.53534 -282.01397 -903.40962 n-local -841.50550 -836.27644 -859.51507 -2.95111 -1.97883 2.30694 augment 207.69449 208.47583 219.80830 0.56343 -1.99551 -2.41255 Kinetic 6078.60676 6080.80130 6268.14061 11.40296 -24.66814 -42.25876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82781 -6.82231 -5.87637 0.12836 -0.07566 0.09724 ------------------------------------------------------------------------------------- Total 5.64627 4.87229 -1.37269 -3.17694 0.73919 0.83417 in kB 4.87388 4.20577 -1.18491 -2.74235 0.63807 0.72006 external pressure = 2.63 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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-.429E+02 -.511E+02 0.249E+03 0.396E+01 0.510E+01 -.540E+01 -.513E-04 0.148E-03 0.667E-03 -.343E+02 0.188E+02 -.201E+01 0.406E+02 -.211E+02 -.231E+01 -.630E+01 0.233E+01 0.432E+01 0.113E-03 0.553E-04 -.756E-03 ----------------------------------------------------------------------------------------------- -.572E+02 -.416E+01 0.194E+03 0.103E-11 0.682E-12 -.280E-11 0.572E+02 0.414E+01 -.194E+03 -.970E-03 0.205E-01 -.582E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.13115 9.68050 15.18174 -0.004405 0.015166 -0.017906 3.52592 4.73021 15.18174 -0.004405 0.015166 -0.017906 6.75382 9.19526 21.21505 -0.032192 -0.023293 -0.039502 3.14858 4.24497 21.21505 -0.032192 -0.023293 -0.039502 3.16170 8.22245 19.03605 0.019919 0.097230 -0.115072 4.17707 1.29403 12.83572 0.025692 0.023947 0.095363 6.76694 3.27215 19.03605 0.019919 0.097230 -0.115072 0.57183 6.24433 12.83572 0.025692 0.023947 0.095363 0.81002 2.48972 18.90642 0.036650 -0.013968 0.037979 6.65737 6.95454 12.23037 -0.045993 -0.006388 -0.085317 4.41525 7.44002 18.90642 0.036650 -0.013968 0.037979 3.05214 2.00424 12.23037 -0.045993 -0.006388 -0.085317 3.09748 8.69745 20.53486 0.024552 0.014723 0.038923 4.48962 0.01490 12.20415 -0.003783 -0.066015 0.024458 6.70271 3.74715 20.53486 0.024552 0.014723 0.038923 0.88438 4.96520 12.20415 -0.003783 -0.066015 0.024458 3.15451 9.42975 18.23628 0.029044 0.006109 0.011254 3.76991 0.97756 14.32234 0.005608 0.001823 -0.018138 6.75975 4.47945 18.23628 0.029044 0.006109 0.011254 0.16468 5.92786 14.32234 0.005608 0.001823 -0.018138 2.00186 7.33387 18.79875 -0.093884 -0.061034 0.009069 5.38000 2.18809 12.90830 0.020132 -0.024752 0.008372 5.60709 2.38358 18.79875 -0.093884 -0.061034 0.009069 1.77476 7.13838 12.90830 0.020132 -0.024752 0.008372 1.05361 0.52988 16.81930 -0.087309 0.088806 -0.045500 5.76299 8.55973 14.03843 -0.038633 0.063060 0.051092 4.65885 5.48017 16.81930 -0.087309 0.088806 -0.045500 2.15776 3.60944 14.03843 -0.038633 0.063060 0.051092 1.76833 5.03025 16.28977 0.029672 -0.065065 0.026232 5.04012 4.63076 13.89565 -0.021136 0.024727 0.008039 5.37356 0.07996 16.28977 0.029672 -0.065065 0.026232 1.43488 9.58105 13.89565 -0.021136 0.024727 0.008039 0.66863 7.83058 15.98576 -0.015627 0.017608 0.042361 7.02527 1.89824 14.82750 0.031336 0.097245 -0.114062 4.27386 2.88029 15.98576 -0.015627 0.017608 0.042361 3.42004 6.84853 14.82750 0.031336 0.097245 -0.114062 1.10840 0.61919 20.72275 -0.034729 -0.018810 0.015034 1.00876 7.84338 21.94652 0.013758 0.017034 0.042483 4.71363 5.56949 20.72275 -0.034729 -0.018810 0.015034 4.61399 2.89309 21.94652 0.013758 0.017034 0.042483 1.55542 5.53273 20.61103 0.023308 -0.018040 -0.045952 1.63880 2.99726 21.99969 0.006549 -0.003974 -0.012343 5.16066 0.58243 20.61103 0.023308 -0.018040 -0.045952 5.24403 7.94756 21.99969 0.006549 -0.003974 -0.012343 2.95957 5.27754 23.09026 -0.023460 0.056606 -0.008872 3.19950 3.46078 19.36310 0.056527 0.021272 0.019499 6.56481 0.32724 23.09026 -0.023460 0.056606 -0.008872 6.80473 8.41108 19.36310 0.056527 0.021272 0.019499 1.11970 1.49753 16.90450 0.001168 -0.132746 -0.058105 6.15464 7.91069 13.36252 0.055316 -0.054605 -0.046035 4.72493 6.44782 16.90450 0.001168 -0.132746 -0.058105 2.54940 2.96040 13.36252 0.055316 -0.054605 -0.046035 1.88720 0.14718 17.16394 0.011657 0.006355 0.051642 5.21734 9.11550 13.38995 -0.004950 -0.010504 -0.042185 5.49243 5.09747 17.16394 0.011657 0.006355 0.051642 1.61211 4.16521 13.38995 -0.004950 -0.010504 -0.042185 1.10695 5.24874 15.56069 0.019774 -0.089316 -0.014485 5.89683 5.11834 14.01806 0.020300 -0.013552 -0.014138 4.71219 0.29844 15.56069 0.019774 -0.089316 -0.014485 2.29160 0.16805 14.01806 0.020300 -0.013552 -0.014138 1.76334 5.81825 16.86087 -0.017586 0.041235 -0.008778 5.19748 3.81779 13.34463 0.016140 -0.005440 -0.020340 5.36858 0.86795 16.86087 -0.017586 0.041235 -0.008778 1.59225 8.76808 13.34463 0.016140 -0.005440 -0.020340 1.62219 7.87369 15.75000 -0.032317 0.017565 0.029043 6.41585 2.00068 14.00414 0.050649 0.023755 0.088357 5.22743 2.92339 15.75000 -0.032317 0.017565 0.029043 2.81061 6.95098 14.00414 0.050649 0.023755 0.088357 0.34748 7.11830 15.32333 -0.038480 0.010652 -0.017709 0.64551 2.37938 14.58209 -0.068701 -0.020246 -0.008065 3.95272 2.16800 15.32333 -0.038480 0.010652 -0.017709 4.25075 7.32968 14.58209 -0.068701 -0.020246 -0.008065 0.96883 1.21395 19.91534 0.023034 0.005183 0.032059 0.93251 6.94577 21.52783 -0.012311 -0.013145 -0.016508 4.57406 6.16425 19.91534 0.023034 0.005183 0.032059 4.53775 1.99547 21.52783 -0.012311 -0.013145 -0.016508 1.90854 0.05891 20.52325 0.009999 0.012212 0.019699 1.85670 8.15872 21.51369 0.000516 0.013416 0.011041 5.51377 5.00920 20.52325 0.009999 0.012212 0.019699 5.46194 3.20842 21.51369 0.000516 0.013416 0.011041 0.74944 4.98532 20.41585 0.001537 0.033589 0.034568 0.78188 3.28358 21.57863 -0.007451 0.015811 -0.038965 4.35468 0.03502 20.41585 0.001537 0.033589 0.034568 4.38711 8.23387 21.57863 -0.007451 0.015811 -0.038965 1.73704 6.10467 19.79231 -0.013437 0.015283 0.042743 1.64551 2.03768 21.75107 0.041619 -0.009585 -0.006183 5.34227 1.15437 19.79231 -0.013437 0.015283 0.042743 5.25074 6.98798 21.75107 0.041619 -0.009585 -0.006183 2.44286 6.10640 23.03634 0.042491 -0.044053 0.015048 2.36169 3.20100 18.90851 -0.017430 -0.035013 0.001332 6.04809 1.15611 23.03634 0.042491 -0.044053 0.015048 5.96693 8.15129 18.90851 -0.017430 -0.035013 0.001332 6.08535 9.65645 23.71666 0.017558 -0.016720 0.012838 0.36772 8.11726 18.82654 -0.020692 0.005852 0.025630 2.48012 4.70616 23.71666 0.017558 -0.016720 0.012838 3.97295 3.16696 18.82654 -0.020692 0.005852 0.025630 ----------------------------------------------------------------------------------- total drift: -0.005678 -0.001392 0.002660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2908376331 eV energy without entropy= -505.2908376331 energy(sigma->0) = -505.29083763 d Force = 0.4546461E-02[ 0.381E-02, 0.528E-02] d Energy = 0.4535091E-02 0.114E-04 d Force = 0.9387304E+00[ 0.947E+00, 0.930E+00] d Ewald = 0.9387240E+00 0.641E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004535 1 .order -0.004546 -0.005280 -0.003813 (g-gl).g = 0.403E-01 g.g = 0.406E-01 gl.gl = 0.271E-01 g(Force) = 0.406E-01 g(Stress)= 0.000E+00 ortho = 0.300E-03 gamma = 1.48870 trial = 0.12858 opt step = 0.46264 (harmonic = 0.46264) maximal distance =0.01421130 next E = -505.295802 (d E = -0.00950) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7781366E-02 (-0.5849906E+00) number of electron 319.9999991 magnetization augmentation part 24.3024569 magnetization free energy = -0.499821446867E+03 energy without entropy= -0.499821446867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1083699E-01 (-0.1204116E-01) number of electron 319.9999991 magnetization augmentation part 24.3036646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.0015 free energy = -0.499832283855E+03 energy without entropy= -0.499832283855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7173545E-03 (-0.2135647E-03) number of electron 319.9999991 magnetization augmentation part 24.3008611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 1.0359 1.7855 free energy = -0.499831566501E+03 energy without entropy= -0.499831566501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1497377E-03 (-0.1542895E-03) number of electron 319.9999991 magnetization augmentation part 24.3000094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 2.1827 1.0032 1.0032 free energy = -0.499831416763E+03 energy without entropy= -0.499831416763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9473035E-05 (-0.2478960E-04) number of electron 319.9999991 magnetization augmentation part 24.3001431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.3744 1.1149 1.1149 0.8418 free energy = -0.499831426236E+03 energy without entropy= -0.499831426236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4890811E-05 (-0.5111489E-05) number of electron 319.9999991 magnetization augmentation part 24.3001431 magnetization free energy = -0.499831431127E+03 energy without entropy= -0.499831431127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6207 2 -41.6207 3 -44.4739 4 -44.4739 5 -99.8631 6 -96.7021 7 -99.8631 8 -96.7021 9 -79.5897 10 -76.1961 11 -79.5897 12 -76.1961 13 -79.9659 14 -76.1951 15 -79.9659 16 -76.1951 17 -79.2172 18 -76.7651 19 -79.2172 20 -76.7651 21 -79.5684 22 -76.5246 23 -79.5684 24 -76.5246 25 -78.5747 26 -76.9678 27 -78.5747 28 -76.9678 29 -78.0389 30 -76.9607 31 -78.0389 32 -76.9607 33 -77.7993 34 -77.3786 35 -77.7993 36 -77.3786 37 -80.5208 38 -80.4714 39 -80.5208 40 -80.4714 41 -80.5806 42 -80.4178 43 -80.5806 44 -80.4178 45 -81.2758 46 -79.7121 47 -81.2758 48 -79.7120 49 -42.5340 50 -39.8959 51 -42.5340 52 -39.8959 53 -42.1959 54 -40.0095 55 -42.1959 56 -40.0095 57 -41.0432 58 -40.3510 59 -41.0432 60 -40.3510 61 -42.0923 62 -40.2487 63 -42.0923 64 -40.2487 65 -41.7165 66 -40.1370 67 -41.7165 68 -40.1370 69 -40.6106 70 -40.9692 71 -40.6106 72 -40.9692 73 -43.4146 74 -43.9777 75 -43.4146 76 -43.9777 77 -43.8828 78 -43.7927 79 -43.8828 80 -43.7927 81 -44.0159 82 -43.8391 83 -44.0159 84 -43.8391 85 -43.4088 86 -43.8902 87 -43.4088 88 -43.8902 89 -45.0334 90 -43.0492 91 -45.0334 92 -43.0492 93 -45.0769 94 -43.1101 95 -45.0769 96 -43.1101 E-fermi : -2.2463 XC(G=0): -4.2073 alpha+bet : -3.1374 Fermi energy: -2.2463459731 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3343 2.00000 2 -28.3152 2.00000 3 -25.9942 2.00000 4 -25.9779 2.00000 5 -25.5044 2.00000 6 -25.4218 2.00000 7 -25.3146 2.00000 8 -25.2393 2.00000 9 -25.2347 2.00000 10 -25.1666 2.00000 11 -25.1433 2.00000 12 -24.9947 2.00000 13 -24.8851 2.00000 14 -24.8331 2.00000 15 -24.4316 2.00000 16 -24.4257 2.00000 17 -24.1913 2.00000 18 -24.1486 2.00000 19 -24.1417 2.00000 20 -24.1361 2.00000 21 -23.9171 2.00000 22 -23.8243 2.00000 23 -23.2955 2.00000 24 -23.2740 2.00000 25 -22.8197 2.00000 26 -22.8023 2.00000 27 -22.4728 2.00000 28 -22.4394 2.00000 29 -22.0057 2.00000 30 -21.9964 2.00000 31 -21.7827 2.00000 32 -21.6873 2.00000 33 -21.6048 2.00000 34 -21.5496 2.00000 35 -21.1118 2.00000 36 -20.9352 2.00000 37 -20.9024 2.00000 38 -20.8011 2.00000 39 -20.7410 2.00000 40 -20.6851 2.00000 41 -14.5942 2.00000 42 -14.2432 2.00000 43 -13.8054 2.00000 44 -13.7586 2.00000 45 -13.6322 2.00000 46 -13.5548 2.00000 47 -13.2885 2.00000 48 -12.9828 2.00000 49 -12.7199 2.00000 50 -12.6993 2.00000 51 -12.6527 2.00000 52 -12.5496 2.00000 53 -12.4250 2.00000 54 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-2.9755 2.00000 156 -2.9606 2.00000 157 -2.9276 2.00000 158 -2.8349 2.00000 159 -2.5967 2.00000 160 -2.5964 2.00000 161 -1.1389 0.00000 162 0.1684 0.00000 163 0.3368 0.00000 164 0.7812 0.00000 165 1.3662 0.00000 166 1.5020 0.00000 167 2.0068 0.00000 168 2.1097 0.00000 169 2.1926 0.00000 170 2.2355 0.00000 171 2.3255 0.00000 172 2.4843 0.00000 173 2.6267 0.00000 174 2.6915 0.00000 175 2.8648 0.00000 176 2.9408 0.00000 177 3.0521 0.00000 178 3.0644 0.00000 179 3.1365 0.00000 180 3.2563 0.00000 181 3.2869 0.00000 182 3.3588 0.00000 183 3.4425 0.00000 184 3.5449 0.00000 185 3.5615 0.00000 186 3.7752 0.00000 187 3.7848 0.00000 188 3.8609 0.00000 189 3.9189 0.00000 190 4.0116 0.00000 191 4.0375 0.00000 192 4.1268 0.00000 193 4.1547 0.00000 194 4.2167 0.00000 195 4.3684 0.00000 196 4.4079 0.00000 197 4.4096 0.00000 198 4.5586 0.00000 199 4.6062 0.00000 200 4.8167 0.00000 201 4.9348 0.00000 202 5.0491 0.00000 203 5.0745 0.00000 204 5.1209 0.00000 205 5.1878 0.00000 206 5.2151 0.00000 207 5.2690 0.00000 208 5.3135 0.00000 209 5.4035 0.00000 210 5.4868 0.00000 211 5.5354 0.00000 212 5.5526 0.00000 213 5.5723 0.00000 214 5.6331 0.00000 215 5.6357 0.00000 216 5.7345 0.00000 217 5.8218 0.00000 218 5.8603 0.00000 219 5.9086 0.00000 220 5.9673 0.00000 221 5.9807 0.00000 222 6.0266 0.00000 223 6.0925 0.00000 224 6.1223 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3274 2.00000 2 -28.3178 2.00000 3 -25.9893 2.00000 4 -25.9811 2.00000 5 -25.4899 2.00000 6 -25.4508 2.00000 7 -25.2937 2.00000 8 -25.2571 2.00000 9 -25.1841 2.00000 10 -25.1602 2.00000 11 -25.1486 2.00000 12 -25.0655 2.00000 13 -24.8781 2.00000 14 -24.8524 2.00000 15 -24.4810 2.00000 16 -24.4706 2.00000 17 -24.2459 2.00000 18 -24.2271 2.00000 19 -24.0122 2.00000 20 -23.9898 2.00000 21 -23.8982 2.00000 22 -23.8315 2.00000 23 -23.2908 2.00000 24 -23.2799 2.00000 25 -22.8159 2.00000 26 -22.8071 2.00000 27 -22.4629 2.00000 28 -22.4462 2.00000 29 -22.0363 2.00000 30 -22.0291 2.00000 31 -21.7520 2.00000 32 -21.6678 2.00000 33 -21.6113 2.00000 34 -21.5395 2.00000 35 -21.0450 2.00000 36 -20.9541 2.00000 37 -20.8934 2.00000 38 -20.8422 2.00000 39 -20.7310 2.00000 40 -20.7056 2.00000 41 -14.5757 2.00000 42 -14.4183 2.00000 43 -13.7959 2.00000 44 -13.7700 2.00000 45 -13.6391 2.00000 46 -13.5911 2.00000 47 -13.1640 2.00000 48 -13.0600 2.00000 49 -12.8991 2.00000 50 -12.8927 2.00000 51 -12.5975 2.00000 52 -12.5807 2.00000 53 -12.3372 2.00000 54 -12.2694 2.00000 55 -11.7396 2.00000 56 -11.7236 2.00000 57 -11.5123 2.00000 58 -11.4862 2.00000 59 -11.3707 2.00000 60 -11.3687 2.00000 61 -11.3133 2.00000 62 -11.0314 2.00000 63 -10.9691 2.00000 64 -10.9348 2.00000 65 -10.7135 2.00000 66 -10.6462 2.00000 67 -10.5446 2.00000 68 -10.5019 2.00000 69 -10.3215 2.00000 70 -10.3037 2.00000 71 -10.2862 2.00000 72 -10.2372 2.00000 73 -10.0895 2.00000 74 -10.0576 2.00000 75 -9.9334 2.00000 76 -9.8715 2.00000 77 -9.8605 2.00000 78 -9.8461 2.00000 79 -9.8340 2.00000 80 -9.7349 2.00000 81 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-0.010017 0.050076 -0.007980 1.59351 8.76560 13.34325 0.003825 0.031375 0.008889 1.61753 7.87587 15.75398 -0.022483 0.027544 0.031205 6.41631 2.00027 14.00687 0.049897 0.049642 0.035723 5.22277 2.92557 15.75398 -0.022483 0.027544 0.031205 2.81108 6.95056 14.00687 0.049897 0.049642 0.035723 0.34461 7.12235 15.32122 -0.034258 0.040033 0.022853 0.64705 2.38195 14.58221 0.014927 0.034987 -0.059599 3.94984 2.17205 15.32122 -0.034258 0.040033 0.022853 4.25228 7.33225 14.58221 0.014927 0.034987 -0.059599 0.96735 1.21354 19.91634 0.023908 0.011246 0.034363 0.93353 6.94612 21.53051 -0.011004 0.015027 -0.010329 4.57259 6.16383 19.91634 0.023908 0.011246 0.034363 4.53876 1.99582 21.53051 -0.011004 0.015027 -0.010329 1.90812 0.05959 20.52465 0.006814 0.016455 0.026146 1.85715 8.16018 21.51338 -0.004537 0.016366 0.015282 5.51336 5.00989 20.52465 0.006814 0.016455 0.026146 5.46238 3.20989 21.51338 -0.004537 0.016366 0.015282 0.74990 4.98675 20.41955 -0.011620 0.034977 0.029017 0.78294 3.28075 21.57464 0.005818 0.016974 -0.025416 4.35514 0.03645 20.41955 -0.011620 0.034977 0.029017 4.38817 8.23105 21.57464 0.005818 0.016974 -0.025416 1.74009 6.10408 19.79504 -0.023397 0.042654 0.011087 1.64687 2.03515 21.74930 0.042021 -0.016633 -0.010293 5.34532 1.15378 19.79504 -0.023397 0.042654 0.011087 5.25210 6.98544 21.74930 0.042021 -0.016633 -0.010293 2.44332 6.10501 23.04227 0.012141 -0.001233 0.006836 2.36134 3.19730 18.91323 0.028666 -0.013458 0.031023 6.04855 1.15471 23.04227 0.012141 -0.001233 0.006836 5.96657 8.14760 18.91323 0.028666 -0.013458 0.031023 6.09561 9.65131 23.71580 0.036278 0.019473 -0.014964 0.36731 8.11747 18.82570 -0.005611 0.005966 0.030026 2.49038 4.70101 23.71580 0.036278 0.019473 -0.014964 3.97254 3.16717 18.82570 -0.005611 0.005966 0.030026 ----------------------------------------------------------------------------------- total drift: -0.003529 0.000283 -0.004992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2958005321 eV energy without entropy= -505.2958005321 energy(sigma->0) = -505.29580053 d Force = 0.4986388E-02[ 0.675E-04, 0.991E-02] d Energy = 0.4962899E-02 0.235E-04 d Force = 0.2520820E+01[ 0.258E+01, 0.246E+01] d Ewald = 0.2520697E+01 0.123E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1132477E-02 (-0.2691132E-01) number of electron 319.9999990 magnetization augmentation part 24.3012100 magnetization free energy = -0.499832558713E+03 energy without entropy= -0.499832558713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5235953E-03 (-0.5695438E-03) number of electron 319.9999990 magnetization augmentation part 24.3017003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0514 1.0514 free energy = -0.499833082308E+03 energy without entropy= -0.499833082308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3494975E-04 (-0.1145535E-04) number of electron 319.9999990 magnetization augmentation part 24.3008165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 1.0136 1.9984 free energy = -0.499833047358E+03 energy without entropy= -0.499833047358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1066808E-05 (-0.7280076E-05) number of electron 319.9999990 magnetization augmentation part 24.3008165 magnetization free energy = -0.499833048425E+03 energy without entropy= -0.499833048425E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6215 2 -41.6215 3 -44.4684 4 -44.4684 5 -99.8628 6 -96.7033 7 -99.8628 8 -96.7033 9 -79.5920 10 -76.1951 11 -79.5920 12 -76.1951 13 -79.9610 14 -76.2000 15 -79.9610 16 -76.2000 17 -79.2100 18 -76.7630 19 -79.2100 20 -76.7630 21 -79.5722 22 -76.5260 23 -79.5722 24 -76.5260 25 -78.5751 26 -76.9687 27 -78.5751 28 -76.9687 29 -78.0394 30 -76.9645 31 -78.0394 32 -76.9645 33 -77.7993 34 -77.3838 35 -77.7993 36 -77.3838 37 -80.5169 38 -80.4672 39 -80.5169 40 -80.4672 41 -80.5764 42 -80.4141 43 -80.5764 44 -80.4141 45 -81.2727 46 -79.7104 47 -81.2727 48 -79.7104 49 -42.5353 50 -39.8906 51 -42.5353 52 -39.8906 53 -42.2073 54 -40.0122 55 -42.2073 56 -40.0122 57 -41.0442 58 -40.3605 59 -41.0442 60 -40.3605 61 -42.0839 62 -40.2519 63 -42.0839 64 -40.2519 65 -41.7196 66 -40.1524 67 -41.7196 68 -40.1524 69 -40.6154 70 -40.9715 71 -40.6154 72 -40.9715 73 -43.4143 74 -43.9724 75 -43.4143 76 -43.9724 77 -43.8775 78 -43.7884 79 -43.8775 80 -43.7884 81 -44.0123 82 -43.8333 83 -44.0123 84 -43.8333 85 -43.4075 86 -43.8826 87 -43.4075 88 -43.8826 89 -45.0325 90 -43.0495 91 -45.0325 92 -43.0495 93 -45.0816 94 -43.1117 95 -45.0816 96 -43.1117 E-fermi : -2.3571 XC(G=0): -4.2102 alpha+bet : -3.1374 Fermi energy: -2.3570708071 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3268 2.00000 2 -28.3077 2.00000 3 -25.9940 2.00000 4 -25.9779 2.00000 5 -25.5003 2.00000 6 -25.4181 2.00000 7 -25.3110 2.00000 8 -25.2356 2.00000 9 -25.2300 2.00000 10 -25.1671 2.00000 11 -25.1438 2.00000 12 -24.9904 2.00000 13 -24.8805 2.00000 14 -24.8287 2.00000 15 -24.4291 2.00000 16 -24.4233 2.00000 17 -24.1928 2.00000 18 -24.1506 2.00000 19 -24.1374 2.00000 20 -24.1289 2.00000 21 -23.9086 2.00000 22 -23.8174 2.00000 23 -23.3005 2.00000 24 -23.2791 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2.00000 103 -7.7800 2.00000 104 -7.7722 2.00000 105 -7.7513 2.00000 106 -7.6707 2.00000 107 -7.6689 2.00000 108 -7.6389 2.00000 109 -7.5699 2.00000 110 -7.5306 2.00000 111 -7.4746 2.00000 112 -7.4502 2.00000 113 -7.3475 2.00000 114 -7.3319 2.00000 115 -7.3087 2.00000 116 -7.2953 2.00000 117 -7.1696 2.00000 118 -7.1237 2.00000 119 -6.9968 2.00000 120 -6.8989 2.00000 121 -6.6191 2.00000 122 -6.5984 2.00000 123 -6.5874 2.00000 124 -6.5287 2.00000 125 -6.5145 2.00000 126 -6.3730 2.00000 127 -6.1830 2.00000 128 -6.1302 2.00000 129 -6.0204 2.00000 130 -5.9748 2.00000 131 -5.9158 2.00000 132 -5.8832 2.00000 133 -5.5162 2.00000 134 -5.4730 2.00000 135 -5.3378 2.00000 136 -5.2313 2.00000 137 -5.2171 2.00000 138 -5.1278 2.00000 139 -5.0220 2.00000 140 -4.9432 2.00000 141 -4.8486 2.00000 142 -4.8061 2.00000 143 -4.7147 2.00000 144 -4.6768 2.00000 145 -4.5326 2.00000 146 -4.4759 2.00000 147 -4.4550 2.00000 148 -4.4324 2.00000 149 -4.3661 2.00000 150 -4.3241 2.00000 151 -4.1732 2.00000 152 -4.1671 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0.011362 5.25277 6.98478 21.74885 0.038344 -0.003402 -0.007519 2.44353 6.10472 23.04352 0.007905 0.002187 0.006650 2.36154 3.19644 18.91447 0.020739 -0.014111 0.024979 6.04876 1.15442 23.04352 0.007905 0.002187 0.006650 5.96677 8.14673 18.91447 0.020739 -0.014111 0.024979 6.09801 9.65046 23.71549 0.019774 0.004251 0.005443 0.36717 8.11757 18.82581 0.000455 0.003947 0.025544 2.49277 4.70016 23.71549 0.019774 0.004251 0.005443 3.97241 3.16727 18.82581 0.000455 0.003947 0.025544 ----------------------------------------------------------------------------------- total drift: 0.004971 -0.009572 -0.009828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2982199386 eV energy without entropy= -505.2982199386 energy(sigma->0) = -505.29821994 d Force = 0.2355678E-02[ 0.193E-02, 0.278E-02] d Energy = 0.2419406E-02-0.637E-04 d Force = 0.2474893E+01[ 0.248E+01, 0.247E+01] d Ewald = 0.2474893E+01 0.525E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002419 1 .order -0.002356 -0.002777 -0.001934 (g-gl).g = 0.139E-01 g.g = 0.141E-01 gl.gl = 0.406E-01 g(Force) = 0.141E-01 g(Stress)= 0.000E+00 ortho = 0.202E-03 gamma = 0.34233 trial = 0.19539 opt step = 0.42192 (harmonic = 0.64385) maximal distance =0.00517517 next E = -505.299440 (d E = -0.00364) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2870434E-03 (-0.3619998E-01) number of electron 319.9999989 magnetization augmentation part 24.3016255 magnetization free energy = -0.499833334402E+03 energy without entropy= -0.499833334402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7026594E-03 (-0.7684202E-03) number of electron 319.9999989 magnetization augmentation part 24.3022630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 1.0534 free energy = -0.499834037061E+03 energy without entropy= -0.499834037061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4988031E-04 (-0.1585535E-04) number of electron 319.9999989 magnetization augmentation part 24.3012264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 1.0055 2.0040 free energy = -0.499833987181E+03 energy without entropy= -0.499833987181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3625973E-06 (-0.1042180E-04) number of electron 319.9999989 magnetization augmentation part 24.3008730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.2915 0.9745 0.9745 free energy = -0.499833986818E+03 energy without entropy= -0.499833986818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2190180E-05 (-0.1550027E-05) number of electron 319.9999989 magnetization augmentation part 24.3008730 magnetization free energy = -0.499833989009E+03 energy without entropy= -0.499833989009E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.4629 4 -44.4629 5 -99.8620 6 -96.7044 7 -99.8620 8 -96.7044 9 -79.5929 10 -76.1943 11 -79.5929 12 -76.1943 13 -79.9566 14 -76.2067 15 -79.9566 16 -76.2067 17 -79.2038 18 -76.7617 19 -79.2038 20 -76.7617 21 -79.5762 22 -76.5240 23 -79.5762 24 -76.5240 25 -78.5800 26 -76.9689 27 -78.5800 28 -76.9689 29 -78.0372 30 -76.9683 31 -78.0372 32 -76.9683 33 -77.8027 34 -77.3880 35 -77.8027 36 -77.3880 37 -80.5151 38 -80.4634 39 -80.5151 40 -80.4634 41 -80.5738 42 -80.4083 43 -80.5738 44 -80.4083 45 -81.2692 46 -79.7104 47 -81.2692 48 -79.7104 49 -42.5370 50 -39.8841 51 -42.5370 52 -39.8841 53 -42.2220 54 -40.0152 55 -42.2220 56 -40.0152 57 -41.0444 58 -40.3714 59 -41.0444 60 -40.3714 61 -42.0734 62 -40.2549 63 -42.0734 64 -40.2549 65 -41.7233 66 -40.1701 67 -41.7233 68 -40.1701 69 -40.6210 70 -40.9733 71 -40.6210 72 -40.9733 73 -43.4153 74 -43.9676 75 -43.4153 76 -43.9676 77 -43.8727 78 -43.7843 79 -43.8727 80 -43.7843 81 -44.0094 82 -43.8277 83 -44.0094 84 -43.8277 85 -43.4072 86 -43.8743 87 -43.4072 88 -43.8743 89 -45.0314 90 -43.0516 91 -45.0314 92 -43.0516 93 -45.0873 94 -43.1148 95 -45.0873 96 -43.1148 E-fermi : -2.3566 XC(G=0): -4.2102 alpha+bet : -3.1374 Fermi energy: -2.3566446726 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5.51332 5.01052 20.52579 0.005473 0.014622 0.026635 5.46248 3.21085 21.51356 -0.003218 0.016279 0.017063 0.74986 4.98808 20.42174 -0.023419 0.026255 0.020618 0.78351 3.27988 21.57239 0.004163 0.014275 -0.023585 4.35510 0.03778 20.42174 -0.023419 0.026255 0.020618 4.38875 8.23017 21.57239 0.004163 0.014275 -0.023585 1.74093 6.10469 19.79645 -0.028703 0.037232 0.011567 1.64831 2.03371 21.74833 0.034342 0.011136 -0.004573 5.34617 1.15440 19.79645 -0.028703 0.037232 0.011567 5.25354 6.98401 21.74833 0.034342 0.011136 -0.004573 2.44377 6.10438 23.04498 0.003298 0.005837 0.006417 2.36177 3.19543 18.91590 0.011793 -0.014810 0.017932 6.04900 1.15409 23.04498 0.003298 0.005837 0.006417 5.96700 8.14573 18.91590 0.011793 -0.014810 0.017932 6.10079 9.64948 23.71513 0.001130 -0.013519 0.028819 0.36701 8.11768 18.82594 0.007808 0.001555 0.020262 2.49555 4.69918 23.71513 0.001130 -0.013519 0.028819 3.97225 3.16739 18.82594 0.007808 0.001555 0.020262 ----------------------------------------------------------------------------------- total drift: -0.004053 -0.003393 -0.001016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3000867492 eV energy without entropy= -505.3000867492 energy(sigma->0) = -505.30008675 d Force = 0.1789935E-02[ 0.134E-02, 0.224E-02] d Energy = 0.1866811E-02-0.769E-04 d Force = 0.2874373E+01[ 0.288E+01, 0.287E+01] d Ewald = 0.2874372E+01 0.649E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3730017E-02 (-0.1444764E+00) number of electron 319.9999988 magnetization augmentation part 24.3029937 magnetization free energy = -0.499830256801E+03 energy without entropy= -0.499830256801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2802240E-02 (-0.3059830E-02) number of electron 319.9999988 magnetization augmentation part 24.3042802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 1.0418 free energy = -0.499833059041E+03 energy without entropy= -0.499833059041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2082424E-03 (-0.6174289E-04) number of electron 319.9999988 magnetization augmentation part 24.3021140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 1.0114 1.9979 free energy = -0.499832850799E+03 energy without entropy= -0.499832850799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1822134E-04 (-0.4116133E-04) number of electron 319.9999988 magnetization augmentation part 24.3013834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 2.2840 0.9780 0.9780 free energy = -0.499832832577E+03 energy without entropy= -0.499832832577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3043580E-05 (-0.6591567E-05) number of electron 319.9999988 magnetization augmentation part 24.3013834 magnetization free energy = -0.499832835621E+03 energy without entropy= -0.499832835621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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6.0903 0.00000 224 6.0939 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.686 0.000 0.001 -0.001 0.001 0.003 -0.004 9.686 30.973 0.002 0.005 -0.006 0.005 0.011 -0.013 0.000 0.002 6.912 -0.001 -0.001 10.348 -0.002 -0.002 0.001 0.005 -0.001 6.913 0.001 -0.002 10.349 0.003 -0.001 -0.006 -0.001 0.001 6.912 -0.002 0.003 10.347 0.001 0.005 10.348 -0.002 -0.002 14.570 -0.003 -0.002 0.003 0.011 -0.002 10.349 0.003 -0.003 14.572 0.005 -0.004 -0.013 -0.002 0.003 10.347 -0.002 0.005 14.568 -0.001 -0.002 -0.004 0.001 0.002 -0.005 0.001 0.003 -0.001 -0.003 0.004 0.002 0.001 0.004 0.002 0.001 0.001 0.002 -0.001 0.004 0.002 -0.001 0.005 0.002 0.002 0.004 0.001 -0.005 0.004 0.001 -0.005 0.004 -0.001 -0.001 -0.000 0.000 -0.004 -0.001 0.000 -0.004 total augmentation 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-0.009 0.001 -0.002 0.001 0.012 0.005 0.000 0.042 -0.016 0.017 -0.001 -0.006 -0.004 0.001 0.001 0.000 -0.000 0.002 0.011 0.007 -0.016 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288526 Edisp (eV): -5.46794 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 81332.85405 81823.48142-88426.23476 -485.59921 202.43664 603.92323 Hartree 86078.90711 86471.65845-80575.16239 -330.75143 100.11222 355.71496 E(xc) -1471.50577 -1470.97956 -1474.36655 -0.55393 0.29228 1.73744 Local ************************164639.49086 805.16312 -275.50019 -918.04429 n-local -841.58708 -836.37703 -859.52276 -2.91990 -1.79620 2.29690 augment 207.66359 208.48257 219.76329 0.53593 -1.88446 -2.42586 Kinetic 6078.36219 6081.09362 6268.12106 11.00896 -23.30881 -42.37892 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81562 -6.81713 -5.86063 0.13038 -0.08500 0.10978 ------------------------------------------------------------------------------------- Total 5.96474 4.60154 -1.03325 -2.98608 0.26648 0.93323 in kB 5.14878 3.97206 -0.89190 -2.57759 0.23003 0.80556 external pressure = 2.74 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 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0.040500 0.010210 -0.029145 3.52043 4.73054 15.17639 0.040500 0.010210 -0.029145 6.75288 9.19516 21.21376 -0.019969 -0.013014 -0.021087 3.14765 4.24486 21.21376 -0.019969 -0.013014 -0.021087 3.16225 8.22847 19.03688 -0.003800 0.195628 -0.059679 4.17842 1.28854 12.83856 -0.074236 0.125157 0.008690 6.76749 3.27817 19.03688 -0.003800 0.195628 -0.059679 0.57318 6.23883 12.83856 -0.074236 0.125157 0.008690 0.81186 2.49647 18.91525 -0.006607 -0.007254 -0.005900 6.65435 6.94299 12.22555 0.079624 -0.038417 0.007948 4.41710 7.44676 18.91525 -0.006607 -0.007254 -0.005900 3.04912 1.99270 12.22555 0.079624 -0.038417 0.007948 3.09843 8.71052 20.53838 0.009861 -0.032202 -0.059072 4.49263 0.00803 12.21154 -0.007016 -0.086491 0.004920 6.70366 3.76023 20.53838 0.009861 -0.032202 -0.059072 0.88740 4.95833 12.21154 -0.007016 -0.086491 0.004920 3.15510 9.43799 18.23498 0.016849 -0.146003 0.069080 3.76893 0.97948 14.32433 -0.006131 -0.010115 -0.008685 6.76034 4.48770 18.23498 0.016849 -0.146003 0.069080 0.16369 5.92977 14.32433 -0.006131 -0.010115 -0.008685 2.00071 7.33773 18.80405 0.013306 0.012888 -0.006836 5.38053 2.18296 12.91078 -0.031103 -0.018877 -0.028895 5.60595 2.38744 18.80405 0.013306 0.012888 -0.006836 1.77529 7.13326 12.91078 -0.031103 -0.018877 -0.028895 1.03899 0.52088 16.82138 -0.138758 0.057956 -0.062197 5.76619 8.55550 14.03668 0.025544 -0.062645 -0.063458 4.64422 5.47118 16.82138 -0.138758 0.057956 -0.062197 2.16096 3.60520 14.03668 0.025544 -0.062645 -0.063458 1.77157 5.03463 16.27650 -0.002390 0.052187 0.153172 5.04111 4.62742 13.89472 -0.062927 -0.036340 -0.024219 5.37680 0.08434 16.27650 -0.002390 0.052187 0.153172 1.43588 9.57772 13.89472 -0.062927 -0.036340 -0.024219 0.65753 7.83668 15.98728 -0.011482 -0.014207 0.036413 7.03124 1.90366 14.82217 0.078142 -0.005340 0.135623 4.26277 2.88639 15.98728 -0.011482 -0.014207 0.036413 3.42600 6.85396 14.82217 0.078142 -0.005340 0.135623 1.10638 0.62066 20.72628 -0.014839 -0.035696 0.000706 1.00965 7.84768 21.94795 0.013454 -0.035885 0.023635 4.71162 5.57095 20.72628 -0.014839 -0.035696 0.000706 4.61489 2.89739 21.94795 0.013454 -0.035885 0.023635 1.55668 5.53591 20.61545 0.066729 -0.023934 0.004452 1.64111 2.99373 21.99323 0.002076 -0.029507 -0.017897 5.16191 0.58562 20.61545 0.066729 -0.023934 0.004452 5.24634 7.94402 21.99323 0.002076 -0.029507 -0.017897 2.96308 5.27757 23.08599 0.073951 0.021438 -0.039951 3.20230 3.46386 19.36455 -0.018351 0.015830 0.009411 6.56832 0.32727 23.08599 0.073951 0.021438 -0.039951 6.80753 8.41416 19.36455 -0.018351 0.015830 0.009411 1.11490 1.48822 16.87283 0.016766 -0.030059 -0.033272 6.15885 7.90427 13.35446 -0.016338 0.048521 0.052943 4.72014 6.43852 16.87283 0.016766 -0.030059 -0.033272 2.55361 2.95398 13.35446 -0.016338 0.048521 0.052943 1.87096 0.14191 17.17056 0.071024 -0.014659 0.062989 5.21736 9.11106 13.39021 0.000995 -0.016150 -0.051660 5.47620 5.09221 17.17056 0.071024 -0.014659 0.062989 1.61213 4.16076 13.39021 0.000995 -0.016150 -0.051660 1.10975 5.26124 15.54975 -0.006243 -0.086523 -0.013091 5.89531 5.11693 14.01274 0.055990 0.013893 0.004345 4.71498 0.31095 15.54975 -0.006243 -0.086523 -0.013091 2.29008 0.16664 14.01274 0.055990 0.013893 0.004345 1.75928 5.81213 16.86663 -0.009212 -0.078749 -0.111307 5.20004 3.81441 13.34239 -0.001115 0.025019 0.008318 5.36451 0.86183 16.86663 -0.009212 -0.078749 -0.111307 1.59481 8.76471 13.34239 -0.001115 0.025019 0.008318 1.61240 7.87898 15.75886 -0.022055 0.024187 0.027786 6.41883 2.00199 14.01083 -0.028337 0.068686 -0.086253 5.21763 2.92868 15.75886 -0.022055 0.024187 0.027786 2.81360 6.95228 14.01083 -0.028337 0.068686 -0.086253 0.34058 7.12767 15.32030 -0.040934 -0.008315 0.001292 0.64905 2.38573 14.57980 0.005315 0.032483 -0.066281 3.94582 2.17738 15.32030 -0.040934 -0.008315 0.001292 4.25429 7.33603 14.57980 0.005315 0.032483 -0.066281 0.96704 1.21364 19.91869 0.018485 0.013734 0.028958 0.93397 6.94707 21.53248 -0.002304 0.038283 0.002865 4.57228 6.16393 19.91869 0.018485 0.013734 0.028958 4.53920 1.99677 21.53248 -0.002304 0.038283 0.002865 1.90804 0.06090 20.52701 0.003972 0.012628 0.027169 1.85736 8.16218 21.51375 -0.001580 0.016211 0.019064 5.51328 5.01120 20.52701 0.003972 0.012628 0.027169 5.46259 3.21189 21.51375 -0.001580 0.016211 0.019064 0.74982 4.98950 20.42409 -0.035840 0.016982 0.011606 0.78413 3.27894 21.56999 0.002162 0.011414 -0.021664 4.35506 0.03921 20.42409 -0.035840 0.016982 0.011606 4.38937 8.22923 21.56999 0.002162 0.011414 -0.021664 1.74184 6.10535 19.79796 -0.034288 0.031679 0.011710 1.64986 2.03217 21.74729 0.026091 0.040447 0.001631 5.34707 1.15506 19.79796 -0.034288 0.031679 0.011710 5.25509 6.98247 21.74729 0.026091 0.040447 0.001631 2.44424 6.10371 23.04788 -0.005778 0.012842 0.006414 2.36223 3.19343 18.91877 -0.005719 -0.016111 0.004031 6.04948 1.15341 23.04788 -0.005778 0.012842 0.006414 5.96746 8.14372 18.91877 -0.005719 -0.016111 0.004031 6.10634 9.64751 23.71440 -0.035905 -0.048589 0.075905 0.36670 8.11791 18.82621 0.022421 -0.003221 0.009470 2.50111 4.69722 23.71440 -0.035905 -0.048589 0.075905 3.97194 3.16762 18.82621 0.022421 -0.003221 0.009470 ----------------------------------------------------------------------------------- total drift: -0.010216 -0.003697 -0.002414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3007722724 eV energy without entropy= -505.3007722724 energy(sigma->0) = -505.30077227 d Force = 0.6656095E-03[-0.134E-02, 0.267E-02] d Energy = 0.6855232E-03-0.199E-04 d Force = 0.5765320E+01[ 0.578E+01, 0.575E+01] d Ewald = 0.5765317E+01 0.278E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5697489E-03 (-0.1614470E-01) number of electron 319.9999989 magnetization augmentation part 24.3011692 magnetization free energy = -0.499833402326E+03 energy without entropy= -0.499833402326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3016213E-03 (-0.3321762E-03) number of electron 319.9999989 magnetization augmentation part 24.3009098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0334 1.0334 free energy = -0.499833703947E+03 energy without entropy= -0.499833703947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2400311E-04 (-0.7041775E-05) number of electron 319.9999989 magnetization augmentation part 24.3015160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 1.0240 1.9729 free energy = -0.499833679944E+03 energy without entropy= -0.499833679944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2023869E-05 (-0.4782934E-05) number of electron 319.9999989 magnetization augmentation part 24.3015160 magnetization free energy = -0.499833677920E+03 energy without entropy= -0.499833677920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6232 2 -41.6232 3 -44.4555 4 -44.4555 5 -99.8604 6 -96.7061 7 -99.8604 8 -96.7061 9 -79.5942 10 -76.1937 11 -79.5942 12 -76.1937 13 -79.9506 14 -76.2155 15 -79.9506 16 -76.2155 17 -79.1948 18 -76.7604 19 -79.1948 20 -76.7604 21 -79.5812 22 -76.5221 23 -79.5812 24 -76.5221 25 -78.5860 26 -76.9698 27 -78.5860 28 -76.9698 29 -78.0345 30 -76.9732 31 -78.0345 32 -76.9732 33 -77.8070 34 -77.3934 35 -77.8070 36 -77.3934 37 -80.5127 38 -80.4585 39 -80.5127 40 -80.4585 41 -80.5702 42 -80.4008 43 -80.5702 44 -80.4008 45 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2.16079 3.60549 14.03693 0.017149 -0.049760 -0.057383 1.77142 5.03452 16.27755 -0.006532 0.031308 0.124066 5.04089 4.62762 13.89484 -0.044576 -0.026856 -0.022759 5.37665 0.08422 16.27755 -0.006532 0.031308 0.124066 1.43565 9.57791 13.89484 -0.044576 -0.026856 -0.022759 0.65854 7.83636 15.98712 -0.016802 -0.019527 0.030130 7.03089 1.90315 14.82264 0.058350 -0.000068 0.108301 4.26378 2.88607 15.98712 -0.016802 -0.019527 0.030130 3.42566 6.85345 14.82264 0.058350 -0.000068 0.108301 1.10667 0.62066 20.72598 -0.018794 -0.035144 0.001731 1.00950 7.84738 21.94769 0.015165 -0.031250 0.026743 4.71190 5.57095 20.72598 -0.018794 -0.035144 0.001731 4.61473 2.89709 21.94769 0.015165 -0.031250 0.026743 1.55641 5.53585 20.61511 0.063149 -0.028656 0.003095 1.64096 2.99395 21.99380 0.001110 -0.021297 -0.017615 5.16165 0.58555 20.61511 0.063149 -0.028656 0.003095 5.24619 7.94424 21.99380 0.001110 -0.021297 -0.017615 2.96285 5.27767 23.08617 0.059385 0.012456 -0.025614 3.20214 3.46360 19.36451 -0.017710 0.013766 0.003383 6.56809 0.32737 23.08617 0.059385 0.012456 -0.025614 6.80737 8.41390 19.36451 -0.017710 0.013766 0.003383 1.11522 1.48905 16.87556 0.016898 -0.027618 -0.034212 6.15844 7.90478 13.35508 -0.010881 0.041118 0.045694 4.72045 6.43934 16.87556 0.016898 -0.027618 -0.034212 2.55321 2.95448 13.35508 -0.010881 0.041118 0.045694 1.87269 0.14206 17.17003 0.039409 0.000386 0.051658 5.21731 9.11154 13.39033 0.002896 -0.018590 -0.049387 5.47793 5.09235 17.17003 0.039409 0.000386 0.051658 1.61208 4.16124 13.39033 0.002896 -0.018590 -0.049387 1.10936 5.26062 15.55058 0.002417 -0.089741 -0.007520 5.89557 5.11721 14.01324 0.040215 0.003740 0.000963 4.71459 0.31032 15.55058 0.002417 -0.089741 -0.007520 2.29034 0.16692 14.01324 0.040215 0.003740 0.000963 1.75965 5.81243 16.86619 -0.009469 -0.056088 -0.092621 5.19982 3.81457 13.34254 -0.000196 0.025923 0.008372 5.36488 0.86214 16.86619 -0.009469 -0.056088 -0.092621 1.59458 8.76486 13.34254 -0.000196 0.025923 0.008372 1.61329 7.87844 15.75802 -0.022583 0.024782 0.028682 6.41840 2.00169 14.01014 -0.014320 0.065318 -0.064863 5.21852 2.92815 15.75802 -0.022583 0.024782 0.028682 2.81316 6.95199 14.01014 -0.014320 0.065318 -0.064863 0.34128 7.12675 15.32046 -0.039813 0.000554 0.005680 0.64870 2.38508 14.58021 0.006889 0.032947 -0.065284 3.94651 2.17646 15.32046 -0.039813 0.000554 0.005680 4.25394 7.33537 14.58021 0.006889 0.032947 -0.065284 0.96709 1.21362 19.91828 0.019314 0.013092 0.030303 0.93389 6.94690 21.53214 -0.003824 0.034057 0.000654 4.57233 6.16392 19.91828 0.019314 0.013092 0.030303 4.53913 1.99661 21.53214 -0.003824 0.034057 0.000654 1.90806 0.06068 20.52660 0.004317 0.013186 0.027193 1.85732 8.16184 21.51369 -0.002276 0.016110 0.018548 5.51329 5.01097 20.52660 0.004317 0.013186 0.027193 5.46255 3.21154 21.51369 -0.002276 0.016110 0.018548 0.74983 4.98903 20.42330 -0.031550 0.019995 0.014808 0.78393 3.27925 21.57079 0.002575 0.012225 -0.022590 4.35507 0.03873 20.42330 -0.031550 0.019995 0.014808 4.38916 8.22955 21.57079 0.002575 0.012225 -0.022590 1.74154 6.10513 19.79745 -0.032364 0.033268 0.012027 1.64934 2.03269 21.74764 0.028888 0.030275 -0.000603 5.34677 1.15484 19.79745 -0.032364 0.033268 0.012027 5.25458 6.98298 21.74764 0.028888 0.030275 -0.000603 2.44408 6.10393 23.04691 -0.002759 0.010460 0.006348 2.36207 3.19410 18.91781 0.000072 -0.015762 0.008859 6.04932 1.15364 23.04691 -0.002759 0.010460 0.006348 5.96731 8.14439 18.91781 0.000072 -0.015762 0.008859 6.10449 9.64817 23.71464 -0.023257 -0.037313 0.059979 0.36681 8.11783 18.82612 0.017368 -0.001647 0.013442 2.49925 4.69787 23.71464 -0.023257 -0.037313 0.059979 3.97204 3.16754 18.82612 0.017368 -0.001647 0.013442 ----------------------------------------------------------------------------------- total drift: -0.007915 0.009986 0.003553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3010018840 eV energy without entropy= -505.3010018840 energy(sigma->0) = -505.30100188 d Force = 0.1869136E-03[-0.754E-04, 0.449E-03] d Energy = 0.2296116E-03-0.427E-04 d Force =-0.1930123E+01[-0.193E+01,-0.193E+01] d Ewald =-0.1930123E+01-0.191E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1220454E-02 (-0.2716644E-01) number of electron 319.9999989 magnetization augmentation part 24.3025870 magnetization free energy = -0.499834900398E+03 energy without entropy= -0.499834900398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4987804E-03 (-0.5514620E-03) number of electron 319.9999988 magnetization augmentation part 24.3027207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.0293 free energy = -0.499835399179E+03 energy without entropy= -0.499835399179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3244947E-04 (-0.1030406E-04) number of electron 319.9999989 magnetization augmentation part 24.3020782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 1.0618 1.7522 free energy = -0.499835366729E+03 energy without entropy= -0.499835366729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5442882E-05 (-0.6454181E-05) number of electron 319.9999989 magnetization augmentation part 24.3020782 magnetization free energy = -0.499835361287E+03 energy without entropy= -0.499835361287E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6240 2 -41.6240 3 -44.4509 4 -44.4509 5 -99.8605 6 -96.7075 7 -99.8605 8 -96.7075 9 -79.5910 10 -76.1988 11 -79.5910 12 -76.1988 13 -79.9477 14 -76.2128 15 -79.9477 16 -76.2128 17 -79.1999 18 -76.7591 19 -79.1999 20 -76.7591 21 -79.5797 22 -76.5264 23 -79.5797 24 -76.5264 25 -78.5852 26 -76.9726 27 -78.5852 28 -76.9726 29 -78.0342 30 -76.9776 31 -78.0342 32 -76.9776 33 -77.8063 34 -77.3958 35 -77.8063 36 -77.3958 37 -80.5093 38 -80.4565 39 -80.5093 40 -80.4565 41 -80.5660 42 -80.3991 43 -80.5660 44 -80.3991 45 -81.2603 46 -79.7082 47 -81.2603 48 -79.7082 49 -42.5411 50 -39.8825 51 -42.5411 52 -39.8825 53 -42.2417 54 -40.0192 55 -42.2417 56 -40.0192 57 -41.0420 58 -40.3896 59 -41.0420 60 -40.3896 61 -42.0649 62 -40.2667 63 -42.0649 64 -40.2667 65 -41.7311 66 -40.1976 67 -41.7311 68 -40.1976 69 -40.6322 70 -40.9748 71 -40.6322 72 -40.9748 73 -43.4159 74 -43.9614 75 -43.4159 76 -43.9614 77 -43.8642 78 -43.7765 79 -43.8642 80 -43.7765 81 -44.0005 82 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0.53154 -1.88475 -2.42270 Kinetic 6078.41015 6081.15722 6268.11691 10.93151 -23.09268 -42.41017 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81610 -6.81782 -5.86061 0.13026 -0.08547 0.11024 ------------------------------------------------------------------------------------- Total 5.81672 4.77424 -0.98252 -3.01773 0.28471 0.89819 in kB 5.02100 4.12113 -0.84811 -2.60491 0.24576 0.77532 external pressure = 2.76 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 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-.435E+02 0.762E+02 0.190E+03 0.426E+01 -.715E+01 0.424E+00 0.170E-03 -.977E-04 0.374E-03 0.377E+02 0.152E+02 -.872E+01 -.444E+02 -.173E+02 0.520E+01 0.668E+01 0.207E+01 0.348E+01 0.553E-03 0.545E-04 -.544E-03 0.376E+02 0.470E+02 -.244E+03 -.414E+02 -.522E+02 0.249E+03 0.383E+01 0.521E+01 -.545E+01 -.812E-04 0.210E-03 0.510E-03 -.343E+02 0.191E+02 -.159E+01 0.406E+02 -.215E+02 -.278E+01 -.630E+01 0.236E+01 0.436E+01 -.220E-04 -.197E-04 -.720E-03 0.376E+02 0.470E+02 -.244E+03 -.414E+02 -.522E+02 0.249E+03 0.383E+01 0.521E+01 -.545E+01 -.812E-04 0.210E-03 0.510E-03 -.343E+02 0.191E+02 -.159E+01 0.406E+02 -.215E+02 -.278E+01 -.630E+01 0.236E+01 0.436E+01 -.220E-04 -.196E-04 -.720E-03 ----------------------------------------------------------------------------------------------- -.577E+02 -.477E+01 0.195E+03 -.995E-13 -.249E-12 0.136E-11 0.577E+02 0.476E+01 -.195E+03 -.171E-01 0.228E-01 -.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12583 9.68092 15.17611 0.035263 0.009833 -0.025675 3.52060 4.73063 15.17611 0.035263 0.009833 -0.025675 6.75271 9.19505 21.21355 -0.018619 -0.012119 -0.019204 3.14747 4.24475 21.21355 -0.018619 -0.012119 -0.019204 3.16222 8.22943 19.03659 0.001852 0.099814 -0.021883 4.17808 1.28900 12.83858 -0.040367 0.056867 0.006455 6.76746 3.27914 19.03659 0.001852 0.099814 -0.021883 0.57285 6.23930 12.83858 -0.040367 0.056867 0.006455 0.81189 2.49659 18.91543 -0.017079 0.002062 -0.009652 6.65468 6.94257 12.22540 0.053849 -0.018182 -0.005518 4.41713 7.44688 18.91543 -0.017079 0.002062 -0.009652 3.04945 1.99228 12.22540 0.053849 -0.018182 -0.005518 3.09856 8.71060 20.53812 0.007171 -0.024778 -0.053119 4.49260 0.00748 12.21185 -0.014869 -0.052705 0.016981 6.70379 3.76031 20.53812 0.007171 -0.024778 -0.053119 0.88736 4.95778 12.21185 -0.014869 -0.052705 0.016981 3.15526 9.43759 18.23519 0.012886 -0.085846 0.027883 3.76887 0.97943 14.32436 -0.008948 -0.006013 -0.009047 6.76049 4.48729 18.23519 0.012886 -0.085846 0.027883 0.16363 5.92973 14.32436 -0.008948 -0.006013 -0.009047 2.00069 7.33785 18.80412 0.021862 0.026370 -0.008085 5.38042 2.18276 12.91069 -0.022067 -0.007156 -0.026519 5.60592 2.38756 18.80412 0.021862 0.026370 -0.008085 1.77519 7.13306 12.91069 -0.022067 -0.007156 -0.026519 1.03808 0.52087 16.82111 -0.090326 0.030246 -0.042463 5.76633 8.55513 14.03628 0.019143 -0.049319 -0.046666 4.64331 5.47116 16.82111 -0.090326 0.030246 -0.042463 2.16110 3.60484 14.03628 0.019143 -0.049319 -0.046666 1.77156 5.03485 16.27704 -0.009149 0.008581 0.107148 5.04089 4.62722 13.89455 -0.046950 -0.017428 -0.016850 5.37679 0.08456 16.27704 -0.009149 0.008581 0.107148 1.43565 9.57751 13.89455 -0.046950 -0.017428 -0.016850 0.65722 7.83663 15.98750 -0.009665 -0.013530 0.033865 7.03167 1.90377 14.82273 0.059818 0.001423 0.103123 4.26245 2.88634 15.98750 -0.009665 -0.013530 0.033865 3.42643 6.85407 14.82273 0.059818 0.001423 0.103123 1.10621 0.62044 20.72636 -0.012485 -0.034005 -0.000036 1.00978 7.84755 21.94818 0.014222 -0.025267 0.024815 4.71144 5.57074 20.72636 -0.012485 -0.034005 -0.000036 4.61501 2.89726 21.94818 0.014222 -0.025267 0.024815 1.55712 5.53575 20.61554 0.051868 -0.026986 -0.001079 1.64114 2.99355 21.99300 0.000592 -0.016054 -0.012882 5.16236 0.58545 20.61554 0.051868 -0.026986 -0.001079 5.24638 7.94384 21.99300 0.000592 -0.016054 -0.012882 2.96350 5.27762 23.08579 0.053273 0.007741 -0.016810 3.20222 3.46400 19.36458 -0.009560 0.012636 0.007491 6.56873 0.32733 23.08579 0.053273 0.007741 -0.016810 6.80746 8.41430 19.36458 -0.009560 0.012636 0.007491 1.11494 1.48788 16.87203 0.014583 -0.013776 -0.033005 6.15887 7.90442 13.35461 -0.011566 0.039503 0.043585 4.72017 6.43817 16.87203 0.014583 -0.013776 -0.033005 2.55363 2.95412 13.35461 -0.011566 0.039503 0.043585 1.87083 0.14188 17.17099 0.033760 -0.001005 0.046623 5.21739 9.11084 13.38988 -0.001272 -0.013311 -0.054584 5.47607 5.09218 17.17099 0.033760 -0.001005 0.046623 1.61216 4.16055 13.38988 -0.001272 -0.013311 -0.054584 1.10984 5.26082 15.54953 0.000802 -0.086907 -0.002068 5.89551 5.11689 14.01265 0.041860 0.006450 0.003594 4.71508 0.31053 15.54953 0.000802 -0.086907 -0.002068 2.29027 0.16660 14.01265 0.041860 0.006450 0.003594 1.75914 5.81172 16.86615 -0.009782 -0.036594 -0.079305 5.20009 3.81454 13.34241 -0.000242 0.015643 0.001534 5.36437 0.86142 16.86615 -0.009782 -0.036594 -0.079305 1.59485 8.76483 13.34241 -0.000242 0.015643 0.001534 1.61207 7.87925 15.75922 -0.021822 0.022183 0.027602 6.41884 2.00245 14.01058 -0.016161 0.062435 -0.062491 5.21731 2.92895 15.75922 -0.021822 0.022183 0.027602 2.81360 6.95275 14.01058 -0.016161 0.062435 -0.062491 0.34019 7.12787 15.32030 -0.038727 -0.009257 0.002876 0.64917 2.38607 14.57931 0.004880 0.029499 -0.061348 3.94542 2.17758 15.32030 -0.038727 -0.009257 0.002876 4.25440 7.33637 14.57931 0.004880 0.029499 -0.061348 0.96715 1.21372 19.91896 0.016006 0.015335 0.027314 0.93396 6.94731 21.53255 -0.002028 0.029386 -0.000318 4.57238 6.16402 19.91896 0.016006 0.015335 0.027314 4.53920 1.99701 21.53255 -0.002028 0.029386 -0.000318 1.90807 0.06103 20.52727 0.004414 0.011021 0.027384 1.85735 8.16235 21.51388 -0.003128 0.014212 0.019623 5.51330 5.01133 20.52727 0.004414 0.011021 0.027384 5.46258 3.21206 21.51388 -0.003128 0.014212 0.019623 0.74962 4.98973 20.42435 -0.026091 0.021418 0.014931 0.78419 3.27895 21.56968 0.004271 0.008610 -0.020771 4.35486 0.03943 20.42435 -0.026091 0.021418 0.014931 4.38943 8.22924 21.56968 0.004271 0.008610 -0.020771 1.74170 6.10561 19.79814 -0.031369 0.031724 0.012263 1.65015 2.03225 21.74721 0.024220 0.030426 -0.000596 5.34694 1.15531 19.79814 -0.031369 0.031724 0.012263 5.25538 6.98254 21.74721 0.024220 0.030426 -0.000596 2.44426 6.10373 23.04813 -0.001976 0.007170 0.005640 2.36226 3.19319 18.91903 -0.011210 -0.017528 0.001758 6.04950 1.15343 23.04813 -0.001976 0.007170 0.005640 5.96750 8.14348 18.91903 -0.011210 -0.017528 0.001758 6.10660 9.64714 23.71472 -0.020485 -0.030223 0.055087 0.36679 8.11792 18.82631 0.019350 -0.002599 0.012399 2.50136 4.69685 23.71472 -0.020485 -0.030223 0.055087 3.97202 3.16762 18.82631 0.019350 -0.002599 0.012399 ----------------------------------------------------------------------------------- total drift: 0.000315 0.010242 -0.012437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3034084026 eV energy without entropy= -505.3034084026 energy(sigma->0) = -505.30340840 d Force = 0.2398973E-02[ 0.211E-02, 0.269E-02] d Energy = 0.2406519E-02-0.755E-05 d Force = 0.1371348E+01[ 0.137E+01, 0.137E+01] d Ewald = 0.1371348E+01-0.426E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002407 1 .order -0.002399 -0.002692 -0.002106 (g-gl).g = 0.204E-01 g.g = 0.205E-01 gl.gl = 0.141E-01 g(Force) = 0.205E-01 g(Stress)= 0.000E+00 ortho = 0.498E-03 gamma = 1.44539 trial = 0.12707 opt step = 0.50828 (harmonic = 0.58403) maximal distance =0.00844090 next E = -505.307188 (d E = -0.00619) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1687078E-02 (-0.2451540E+00) number of electron 319.9999987 magnetization augmentation part 24.3046550 magnetization free energy = -0.499833679652E+03 energy without entropy= -0.499833679652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4570013E-02 (-0.5044617E-02) number of electron 319.9999987 magnetization augmentation part 24.3055408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 1.0238 free energy = -0.499838249665E+03 energy without entropy= -0.499838249665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2880465E-03 (-0.9547124E-04) number of electron 319.9999987 magnetization augmentation part 24.3033587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 1.0500 1.7623 free energy = -0.499837961619E+03 energy without entropy= -0.499837961619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5206934E-04 (-0.6138043E-04) number of electron 319.9999987 magnetization augmentation part 24.3028508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.2094 1.0043 1.0043 free energy = -0.499837909549E+03 energy without entropy= -0.499837909549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2765530E-05 (-0.9109406E-05) number of electron 319.9999987 magnetization augmentation part 24.3028508 magnetization free energy = -0.499837912315E+03 energy without entropy= -0.499837912315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6281 2 -41.6281 3 -44.4337 4 -44.4337 5 -99.8574 6 -96.7137 7 -99.8574 8 -96.7137 9 -79.5729 10 -76.2178 11 -79.5729 12 -76.2178 13 -79.9371 14 -76.2078 15 -79.9371 16 -76.2078 17 -79.2189 18 -76.7604 19 -79.2189 20 -76.7604 21 -79.5707 22 -76.5345 23 -79.5707 24 -76.5345 25 -78.5929 26 -76.9811 27 -78.5929 28 -76.9811 29 -78.0296 30 -76.9927 31 -78.0296 32 -76.9927 33 -77.8119 34 -77.4019 35 -77.8119 36 -77.4019 37 -80.5005 38 -80.4491 39 -80.5005 40 -80.4491 41 -80.5537 42 -80.3878 43 -80.5537 44 -80.3878 45 -81.2476 46 -79.7012 47 -81.2476 48 -79.7012 49 -42.5494 50 -39.9048 51 -42.5494 52 -39.9048 53 -42.2443 54 -40.0195 55 -42.2443 56 -40.0195 57 -41.0331 58 -40.4023 59 -41.0331 60 -40.4023 61 -42.0819 62 -40.2912 63 -42.0819 64 -40.2912 65 -41.7415 66 -40.2091 67 -41.7415 68 -40.2091 69 -40.6446 70 -40.9729 71 -40.6446 72 -40.9729 73 -43.4119 74 -43.9608 75 -43.4119 76 -43.9608 77 -43.8557 78 -43.7678 79 -43.8557 80 -43.7678 81 -43.9833 82 -43.8015 83 -43.9833 84 -43.8015 85 -43.3941 86 -43.8536 87 -43.3941 88 -43.8536 89 -45.0118 90 -43.0534 91 -45.0118 92 -43.0534 93 -45.0720 94 -43.1134 95 -45.0720 96 -43.1134 E-fermi : -2.3684 XC(G=0): -4.2054 alpha+bet : -3.1374 Fermi energy: -2.3684289576 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2942 2.00000 2 -28.2749 2.00000 3 -25.9729 2.00000 4 -25.9568 2.00000 5 -25.4807 2.00000 6 -25.3977 2.00000 7 -25.2950 2.00000 8 -25.2163 2.00000 9 -25.2055 2.00000 10 -25.1766 2.00000 11 -25.1530 2.00000 12 -24.9686 2.00000 13 -24.8578 2.00000 14 -24.8048 2.00000 15 -24.4247 2.00000 16 -24.4225 2.00000 17 -24.1750 2.00000 18 -24.1293 2.00000 19 -24.1280 2.00000 20 -24.1241 2.00000 21 -23.8776 2.00000 22 -23.7825 2.00000 23 -23.3312 2.00000 24 -23.3109 2.00000 25 -22.8169 2.00000 26 -22.7968 2.00000 27 -22.4922 2.00000 28 -22.4561 2.00000 29 -22.0399 2.00000 30 -22.0314 2.00000 31 -21.7996 2.00000 32 -21.7266 2.00000 33 -21.6283 2.00000 34 -21.5847 2.00000 35 -21.1272 2.00000 36 -20.9525 2.00000 37 -20.9157 2.00000 38 -20.8152 2.00000 39 -20.7425 2.00000 40 -20.6865 2.00000 41 -14.5869 2.00000 42 -14.2358 2.00000 43 -13.7964 2.00000 44 -13.7516 2.00000 45 -13.6154 2.00000 46 -13.5379 2.00000 47 -13.2741 2.00000 48 -12.9562 2.00000 49 -12.7104 2.00000 50 -12.6991 2.00000 51 -12.6500 2.00000 52 -12.5432 2.00000 53 -12.4100 2.00000 54 -12.3700 2.00000 55 -11.7320 2.00000 56 -11.7125 2.00000 57 -11.6164 2.00000 58 -11.5310 2.00000 59 -11.5209 2.00000 60 -11.4236 2.00000 61 -11.3238 2.00000 62 -10.9909 2.00000 63 -10.9099 2.00000 64 -10.9076 2.00000 65 -10.7483 2.00000 66 -10.6563 2.00000 67 -10.5733 2.00000 68 -10.5445 2.00000 69 -10.3610 2.00000 70 -10.3323 2.00000 71 -10.3055 2.00000 72 -10.2355 2.00000 73 -10.1742 2.00000 74 -10.0895 2.00000 75 -9.9605 2.00000 76 -9.9257 2.00000 77 -9.9243 2.00000 78 -9.7814 2.00000 79 -9.7743 2.00000 80 -9.6967 2.00000 81 -9.6084 2.00000 82 -9.5597 2.00000 83 -9.5239 2.00000 84 -9.4117 2.00000 85 -9.2950 2.00000 86 -9.1073 2.00000 87 -8.7210 2.00000 88 -8.6362 2.00000 89 -8.5775 2.00000 90 -8.4636 2.00000 91 -8.4531 2.00000 92 -8.3284 2.00000 93 -8.2921 2.00000 94 -8.2389 2.00000 95 -8.1227 2.00000 96 -8.1218 2.00000 97 -8.0357 2.00000 98 -7.9651 2.00000 99 -7.8336 2.00000 100 -7.8202 2.00000 101 -7.7569 2.00000 102 -7.7411 2.00000 103 -7.7134 2.00000 104 -7.7054 2.00000 105 -7.6693 2.00000 106 -7.6417 2.00000 107 -7.6098 2.00000 108 -7.5975 2.00000 109 -7.5192 2.00000 110 -7.5114 2.00000 111 -7.5069 2.00000 112 -7.3831 2.00000 113 -7.3561 2.00000 114 -7.3266 2.00000 115 -7.2981 2.00000 116 -7.2685 2.00000 117 -7.2357 2.00000 118 -7.0865 2.00000 119 -7.0540 2.00000 120 -6.8499 2.00000 121 -6.7687 2.00000 122 -6.6995 2.00000 123 -6.5876 2.00000 124 -6.5356 2.00000 125 -6.4829 2.00000 126 -6.2847 2.00000 127 -6.1906 2.00000 128 -6.0534 2.00000 129 -6.0428 2.00000 130 -5.9538 2.00000 131 -5.8827 2.00000 132 -5.7914 2.00000 133 -5.5762 2.00000 134 -5.5007 2.00000 135 -5.3436 2.00000 136 -5.2472 2.00000 137 -5.2149 2.00000 138 -5.1399 2.00000 139 -5.0458 2.00000 140 -4.8919 2.00000 141 -4.8578 2.00000 142 -4.8220 2.00000 143 -4.7010 2.00000 144 -4.6113 2.00000 145 -4.5674 2.00000 146 -4.4460 2.00000 147 -4.4458 2.00000 148 -4.4315 2.00000 149 -4.4301 2.00000 150 -4.3109 2.00000 151 -4.2280 2.00000 152 -4.2066 2.00000 153 -3.8421 2.00000 154 -3.7737 2.00000 155 -2.9837 2.00000 156 -2.9687 2.00000 157 -2.9398 2.00000 158 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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 ----------------------------------------------------------------------------------------------- 0.155E+01 -.318E+01 0.151E+03 -.830E+00 0.290E+01 -.152E+03 -.706E+00 0.278E+00 0.627E+00 0.599E-03 -.122E-03 -.374E-02 0.155E+01 -.318E+01 0.151E+03 -.830E+00 0.290E+01 -.152E+03 -.706E+00 0.278E+00 0.627E+00 0.599E-03 -.122E-03 -.374E-02 -.355E+01 0.120E+01 -.285E+03 0.351E+01 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0.371E+02 0.472E+02 -.244E+03 -.409E+02 -.524E+02 0.249E+03 0.378E+01 0.522E+01 -.544E+01 -.149E-04 0.113E-04 0.129E-02 -.343E+02 0.192E+02 -.159E+01 0.406E+02 -.216E+02 -.278E+01 -.630E+01 0.237E+01 0.436E+01 0.109E-03 -.104E-03 -.164E-02 ----------------------------------------------------------------------------------------------- -.582E+02 -.429E+01 0.195E+03 0.554E-12 -.853E-13 -.603E-12 0.582E+02 0.432E+01 -.195E+03 -.264E-02 -.203E-01 -.293E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12530 9.68145 15.17361 0.026349 0.005768 -0.017109 3.52006 4.73115 15.17361 0.026349 0.005768 -0.017109 6.75161 9.19444 21.21212 -0.008911 -0.003914 -0.003685 3.14638 4.24415 21.21212 -0.008911 -0.003914 -0.003685 3.16210 8.23298 19.03582 0.026047 -0.053988 0.065139 4.17755 1.28863 12.83894 0.020315 -0.063926 0.023213 6.76734 3.28269 19.03582 0.026047 -0.053988 0.065139 0.57231 6.23892 12.83894 0.020315 -0.063926 0.023213 0.81259 2.49880 18.91841 -0.060732 0.026336 -0.029045 6.65487 6.93840 12.22317 0.020852 0.017584 -0.020647 4.41783 7.44909 18.91841 -0.060732 0.026336 -0.029045 3.04963 1.98810 12.22317 0.020852 0.017584 -0.020647 3.09955 8.71404 20.53810 -0.009701 -0.011442 -0.061474 4.49290 0.00422 12.21547 -0.026563 -0.007911 0.022731 6.70478 3.76375 20.53810 -0.009701 -0.011442 -0.061474 0.88767 4.95451 12.21547 -0.026563 -0.007911 0.022731 3.15621 9.43944 18.23477 -0.002953 -0.027243 -0.026821 3.76838 0.97962 14.32520 -0.019102 0.007153 -0.021417 6.76144 4.48914 18.23477 -0.002953 -0.027243 -0.026821 0.16315 5.92991 14.32520 -0.019102 0.007153 -0.021417 1.99996 7.33905 18.80570 0.071433 0.082205 -0.014465 5.38044 2.18085 12.91102 -0.025360 0.006960 -0.033198 5.60520 2.38876 18.80570 0.071433 0.082205 -0.014465 1.77521 7.13115 12.91102 -0.025360 0.006960 -0.033198 1.03206 0.51776 16.82081 -0.049011 0.014637 -0.016509 5.76726 8.55317 14.03433 0.027992 -0.053196 -0.019575 4.63730 5.46805 16.82081 -0.049011 0.014637 -0.016509 2.16202 3.60287 14.03433 0.027992 -0.053196 -0.019575 1.77198 5.03584 16.27552 -0.013600 -0.055093 0.041265 5.04088 4.62602 13.89368 -0.048764 0.007472 -0.002978 5.37721 0.08555 16.27552 -0.013600 -0.055093 0.041265 1.43564 9.57632 13.89368 -0.048764 0.007472 -0.002978 0.65323 7.83744 15.98861 -0.010032 0.009506 0.047003 7.03399 1.90564 14.82300 0.073320 0.015952 0.082519 4.25847 2.88715 15.98861 -0.010032 0.009506 0.047003 3.42875 6.85593 14.82300 0.073320 0.015952 0.082519 1.10481 0.61979 20.72749 -0.001993 -0.033009 0.001283 1.01061 7.84807 21.94964 0.014278 -0.004418 0.024682 4.71005 5.57009 20.72749 -0.001993 -0.033009 0.001283 4.61585 2.89778 21.94964 0.014278 -0.004418 0.024682 1.55925 5.53545 20.61683 0.026241 -0.022932 -0.008305 1.64170 2.99235 21.99058 0.002962 -0.003896 -0.010309 5.16448 0.58516 20.61683 0.026241 -0.022932 -0.008305 5.24694 7.94265 21.99058 0.002962 -0.003896 -0.010309 2.96543 5.27748 23.08467 0.039841 -0.007445 0.005809 3.20247 3.46521 19.36478 0.016189 0.015548 0.017763 6.57066 0.32719 23.08467 0.039841 -0.007445 0.005809 6.80771 8.41550 19.36478 0.016189 0.015548 0.017763 1.11410 1.48436 16.86144 0.005189 0.020484 -0.030517 6.16014 7.90334 13.35320 -0.013753 0.035074 0.037337 4.71934 6.43466 16.86144 0.005189 0.020484 -0.030517 2.55491 2.95305 13.35320 -0.013753 0.035074 0.037337 1.86525 0.14136 17.17389 0.013330 -0.005836 0.030843 5.21763 9.10876 13.38852 -0.013970 0.002751 -0.072102 5.47048 5.09165 17.17389 0.013330 -0.005836 0.030843 1.61239 4.15847 13.38852 -0.013970 0.002751 -0.072102 1.11130 5.26144 15.54638 -0.002970 -0.078161 0.014525 5.89530 5.11594 14.01087 0.047122 0.014121 0.010637 4.71654 0.31114 15.54638 -0.002970 -0.078161 0.014525 2.29007 0.16564 14.01087 0.047122 0.014121 0.010637 1.75761 5.80956 16.86605 -0.010309 0.023564 -0.038708 5.20090 3.81445 13.34202 0.000226 -0.015281 -0.019533 5.36285 0.85927 16.86605 -0.010309 0.023564 -0.038708 1.59567 8.76474 13.34202 0.000226 -0.015281 -0.019533 1.60843 7.88166 15.76283 -0.020530 0.014955 0.024492 6.42017 2.00474 14.01188 -0.021021 0.054404 -0.056537 5.21366 2.93137 15.76283 -0.020530 0.014955 0.024492 2.81493 6.95503 14.01188 -0.021021 0.054404 -0.056537 0.33692 7.13124 15.31982 -0.036347 -0.037682 -0.004880 0.65056 2.38906 14.57659 -0.001321 0.019802 -0.050135 3.94216 2.18094 15.31982 -0.036347 -0.037682 -0.004880 4.25579 7.33935 14.57659 -0.001321 0.019802 -0.050135 0.96731 1.21403 19.92100 0.005326 0.022651 0.018472 0.93417 6.94853 21.53380 0.004005 0.014938 -0.003530 4.57254 6.16432 19.92100 0.005326 0.022651 0.018472 4.53941 1.99824 21.53380 0.004005 0.014938 -0.003530 1.90810 0.06210 20.52925 0.004917 0.003937 0.028433 1.85744 8.16391 21.51445 -0.005455 0.008861 0.022929 5.51333 5.01240 20.52925 0.004917 0.003937 0.028433 5.46267 3.21362 21.51445 -0.005455 0.008861 0.022929 0.74899 4.99183 20.42748 -0.008948 0.025130 0.015700 0.78499 3.27803 21.56633 0.009537 -0.002430 -0.017042 4.35423 0.04154 20.42748 -0.008948 0.025130 0.015700 4.39023 8.22832 21.56633 0.009537 -0.002430 -0.017042 1.74221 6.10702 19.80020 -0.027029 0.027128 0.013448 1.65256 2.03093 21.74593 0.010757 0.030750 -0.001637 5.34745 1.15672 19.80020 -0.027029 0.027128 0.013448 5.25780 6.98123 21.74593 0.010757 0.030750 -0.001637 2.44479 6.10310 23.05178 0.001571 -0.003383 0.002752 2.36282 3.19045 18.92269 -0.044927 -0.022302 -0.019244 6.05003 1.15280 23.05178 0.001571 -0.003383 0.002752 5.96806 8.14075 18.92269 -0.044927 -0.022302 -0.019244 6.11293 9.64407 23.71494 -0.010278 -0.009200 0.038903 0.36672 8.11816 18.82688 0.025782 -0.004985 0.009523 2.50769 4.69377 23.71494 -0.010278 -0.009200 0.038903 3.97196 3.16787 18.82688 0.025782 -0.004985 0.009523 ----------------------------------------------------------------------------------- total drift: -0.009479 0.008469 -0.003021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3080918405 eV energy without entropy= -505.3080918405 energy(sigma->0) = -505.30809184 d Force = 0.4568990E-02[ 0.282E-02, 0.632E-02] d Energy = 0.4683438E-02-0.114E-03 d Force = 0.4156244E+01[ 0.419E+01, 0.412E+01] d Ewald = 0.4156234E+01 0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2319201E-01 (-0.9802282E+00) number of electron 319.9999985 magnetization augmentation part 24.3078798 magnetization free energy = -0.499814717542E+03 energy without entropy= -0.499814717542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1849963E-01 (-0.2036712E-01) number of electron 319.9999985 magnetization augmentation part 24.3105201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 1.0169 free energy = -0.499833217174E+03 energy without entropy= -0.499833217174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1166041E-02 (-0.3845015E-03) number of electron 319.9999985 magnetization augmentation part 24.3053967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 1.0489 1.7573 free energy = -0.499832051133E+03 energy without entropy= -0.499832051133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2277175E-03 (-0.2457552E-03) number of electron 319.9999985 magnetization augmentation part 24.3042173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 2.2043 1.0037 1.0037 free energy = -0.499831823416E+03 energy without entropy= -0.499831823416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8152019E-05 (-0.3699319E-04) number of electron 319.9999985 magnetization augmentation part 24.3044610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.4220 1.1132 1.1132 0.8332 free energy = -0.499831831568E+03 energy without entropy= -0.499831831568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3283727E-05 (-0.8290003E-05) number of electron 319.9999985 magnetization augmentation part 24.3044610 magnetization free energy = -0.499831834851E+03 energy without entropy= -0.499831834851E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6378 2 -41.6378 3 -44.3966 4 -44.3966 5 -99.8485 6 -96.7280 7 -99.8485 8 -96.7280 9 -79.5369 10 -76.2571 11 -79.5369 12 -76.2571 13 -79.9140 14 -76.2003 15 -79.9140 16 -76.2003 17 -79.2516 18 -76.7650 19 -79.2516 20 -76.7650 21 -79.5518 22 -76.5534 23 -79.5518 24 -76.5534 25 -78.6068 26 -76.9997 27 -78.6068 28 -76.9997 29 -78.0202 30 -77.0237 31 -78.0202 32 -77.0237 33 -77.8235 34 -77.4153 35 -77.8235 36 -77.4153 37 -80.4809 38 -80.4328 39 -80.4809 40 -80.4328 41 -80.5274 42 -80.3628 43 -80.5274 44 -80.3628 45 -81.2200 46 -79.6854 47 -81.2200 48 -79.6854 49 -42.5604 50 -39.9516 51 -42.5604 52 -39.9516 53 -42.2476 54 -40.0219 55 -42.2476 56 -40.0219 57 -41.0159 58 -40.4296 59 -41.0159 60 -40.4296 61 -42.1159 62 -40.3431 63 -42.1159 64 -40.3431 65 -41.7619 66 -40.2341 67 -41.7619 68 -40.2341 69 -40.6703 70 -40.9710 71 -40.6703 72 -40.9710 73 -43.4014 74 -43.9570 75 -43.4014 76 -43.9570 77 -43.8358 78 -43.7481 79 -43.8358 80 -43.7481 81 -43.9453 82 -43.7701 83 -43.9453 84 -43.7701 85 -43.3718 86 -43.8356 87 -43.3718 88 -43.8356 89 -44.9808 90 -43.0480 91 -44.9808 92 -43.0480 93 -45.0333 94 -43.1016 95 -45.0333 96 -43.1016 E-fermi : -2.3514 XC(G=0): -4.2115 alpha+bet : -3.1374 Fermi energy: -2.3513920254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2724 2.00000 2 -28.2533 2.00000 3 -25.9380 2.00000 4 -25.9210 2.00000 5 -25.4610 2.00000 6 -25.3749 2.00000 7 -25.2774 2.00000 8 -25.1952 2.00000 9 -25.1928 2.00000 10 -25.1819 2.00000 11 -25.1690 2.00000 12 -24.9462 2.00000 13 -24.8354 2.00000 14 -24.7805 2.00000 15 -24.4241 2.00000 16 -24.4219 2.00000 17 -24.1585 2.00000 18 -24.1413 2.00000 19 -24.1090 2.00000 20 -24.0847 2.00000 21 -23.8554 2.00000 22 -23.7506 2.00000 23 -23.3490 2.00000 24 -23.3295 2.00000 25 -22.8219 2.00000 26 -22.8013 2.00000 27 -22.5083 2.00000 28 -22.4712 2.00000 29 -22.0543 2.00000 30 -22.0459 2.00000 31 -21.8248 2.00000 32 -21.7626 2.00000 33 -21.6606 2.00000 34 -21.6166 2.00000 35 -21.1443 2.00000 36 -20.9697 2.00000 37 -20.9388 2.00000 38 -20.8394 2.00000 39 -20.7459 2.00000 40 -20.6913 2.00000 41 -14.5738 2.00000 42 -14.2234 2.00000 43 -13.7679 2.00000 44 -13.7221 2.00000 45 -13.5911 2.00000 46 -13.5186 2.00000 47 -13.2560 2.00000 48 -12.9362 2.00000 49 -12.7018 2.00000 50 -12.6901 2.00000 51 -12.6426 2.00000 52 -12.5315 2.00000 53 -12.3951 2.00000 54 -12.3565 2.00000 55 -11.7128 2.00000 56 -11.7040 2.00000 57 -11.6133 2.00000 58 -11.5124 2.00000 59 -11.4969 2.00000 60 -11.4278 2.00000 61 -11.3347 2.00000 62 -10.9741 2.00000 63 -10.8894 2.00000 64 -10.8881 2.00000 65 -10.7384 2.00000 66 -10.6641 2.00000 67 -10.5771 2.00000 68 -10.5568 2.00000 69 -10.3490 2.00000 70 -10.3422 2.00000 71 -10.2842 2.00000 72 -10.2434 2.00000 73 -10.1648 2.00000 74 -10.0639 2.00000 75 -9.9521 2.00000 76 -9.9391 2.00000 77 -9.9324 2.00000 78 -9.7613 2.00000 79 -9.7477 2.00000 80 -9.7183 2.00000 81 -9.6225 2.00000 82 -9.5436 2.00000 83 -9.5100 2.00000 84 -9.3950 2.00000 85 -9.3199 2.00000 86 -9.1357 2.00000 87 -8.7285 2.00000 88 -8.6372 2.00000 89 -8.5934 2.00000 90 -8.4755 2.00000 91 -8.4445 2.00000 92 -8.3134 2.00000 93 -8.2907 2.00000 94 -8.2205 2.00000 95 -8.1090 2.00000 96 -8.0997 2.00000 97 -8.0142 2.00000 98 -7.9490 2.00000 99 -7.8334 2.00000 100 -7.8090 2.00000 101 -7.7484 2.00000 102 -7.7266 2.00000 103 -7.7039 2.00000 104 -7.6902 2.00000 105 -7.6773 2.00000 106 -7.6289 2.00000 107 -7.5896 2.00000 108 -7.5756 2.00000 109 -7.5018 2.00000 110 -7.4898 2.00000 111 -7.4822 2.00000 112 -7.3952 2.00000 113 -7.3514 2.00000 114 -7.3221 2.00000 115 -7.2764 2.00000 116 -7.2512 2.00000 117 -7.2482 2.00000 118 -7.1089 2.00000 119 -7.0676 2.00000 120 -6.8621 2.00000 121 -6.7846 2.00000 122 -6.7150 2.00000 123 -6.6021 2.00000 124 -6.5244 2.00000 125 -6.4723 2.00000 126 -6.2970 2.00000 127 -6.1763 2.00000 128 -6.0622 2.00000 129 -6.0237 2.00000 130 -5.9540 2.00000 131 -5.8773 2.00000 132 -5.7852 2.00000 133 -5.5941 2.00000 134 -5.5175 2.00000 135 -5.3488 2.00000 136 -5.2575 2.00000 137 -5.2261 2.00000 138 -5.1494 2.00000 139 -5.0493 2.00000 140 -4.9032 2.00000 141 -4.8705 2.00000 142 -4.8325 2.00000 143 -4.7184 2.00000 144 -4.6268 2.00000 145 -4.5863 2.00000 146 -4.4636 2.00000 147 -4.4608 2.00000 148 -4.4456 2.00000 149 -4.4418 2.00000 150 -4.3218 2.00000 151 -4.2490 2.00000 152 -4.2277 2.00000 153 -3.8693 2.00000 154 -3.7991 2.00000 155 -3.0001 2.00000 156 -2.9865 2.00000 157 -2.9496 2.00000 158 -2.8578 2.00000 159 -2.6294 2.00000 160 -2.6290 2.00000 161 -1.1002 0.00000 162 0.2132 0.00000 163 0.3520 0.00000 164 0.8155 0.00000 165 1.3872 0.00000 166 1.5087 0.00000 167 2.0125 0.00000 168 2.1227 0.00000 169 2.2360 0.00000 170 2.2560 0.00000 171 2.3656 0.00000 172 2.5154 0.00000 173 2.6340 0.00000 174 2.6909 0.00000 175 2.8180 0.00000 176 2.9031 0.00000 177 3.0433 0.00000 178 3.0676 0.00000 179 3.1504 0.00000 180 3.2891 0.00000 181 3.3120 0.00000 182 3.3859 0.00000 183 3.4537 0.00000 184 3.5660 0.00000 185 3.5893 0.00000 186 3.7702 0.00000 187 3.7877 0.00000 188 3.8686 0.00000 189 3.9257 0.00000 190 4.0121 0.00000 191 4.0336 0.00000 192 4.1294 0.00000 193 4.1585 0.00000 194 4.2424 0.00000 195 4.3865 0.00000 196 4.4301 0.00000 197 4.4472 0.00000 198 4.5562 0.00000 199 4.6284 0.00000 200 4.8591 0.00000 201 4.9403 0.00000 202 5.0516 0.00000 203 5.0737 0.00000 204 5.1156 0.00000 205 5.1800 0.00000 206 5.2395 0.00000 207 5.2757 0.00000 208 5.3280 0.00000 209 5.4209 0.00000 210 5.4748 0.00000 211 5.5375 0.00000 212 5.5671 0.00000 213 5.5800 0.00000 214 5.6554 0.00000 215 5.6711 0.00000 216 5.7734 0.00000 217 5.8469 0.00000 218 5.8957 0.00000 219 5.9543 0.00000 220 5.9692 0.00000 221 6.0116 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0.304E-03 -.409E-04 -.293E-02 ----------------------------------------------------------------------------------------------- -.592E+02 -.330E+01 0.197E+03 0.945E-12 -.611E-12 -.151E-11 0.592E+02 0.333E+01 -.196E+03 0.171E-01 -.288E-01 -.502E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12423 9.68250 15.16861 0.007536 -0.002746 0.000758 3.51899 4.73220 15.16861 0.007536 -0.002746 0.000758 6.74942 9.19324 21.20927 0.010317 0.012417 0.028379 3.14419 4.24294 21.20927 0.010317 0.012417 0.028379 3.16187 8.24009 19.03430 0.073465 -0.362006 0.242097 4.17647 1.28787 12.83964 0.139581 -0.305440 0.058959 6.76711 3.28980 19.03430 0.073465 -0.362006 0.242097 0.57124 6.23817 12.83964 0.139581 -0.305440 0.058959 0.81399 2.50321 18.92437 -0.142809 0.067220 -0.073215 6.65524 6.93006 12.21872 -0.044052 0.091051 -0.049077 4.41922 7.45351 18.92437 -0.142809 0.067220 -0.073215 3.05000 1.97976 12.21872 -0.044052 0.091051 -0.049077 3.10154 8.72092 20.53805 -0.044952 0.011878 -0.077476 4.49352 -0.00231 12.22272 -0.051799 0.087287 0.030334 6.70677 3.77062 20.53805 -0.044952 0.011878 -0.077476 0.88828 4.94799 12.22272 -0.051799 0.087287 0.030334 3.15811 9.44315 18.23394 -0.036897 0.087649 -0.135739 3.76742 0.97998 14.32688 -0.039020 0.035410 -0.052009 6.76334 4.49285 18.23394 -0.036897 0.087649 -0.135739 0.16218 5.93028 14.32688 -0.039020 0.035410 -0.052009 1.99850 7.34145 18.80886 0.167254 0.189789 -0.030103 5.38049 2.17703 12.91169 -0.027388 0.046971 -0.048474 5.60374 2.39116 18.80886 0.167254 0.189789 -0.030103 1.77526 7.12732 12.91169 -0.027388 0.046971 -0.048474 1.02003 0.51154 16.82021 0.046318 0.008080 0.037471 5.76910 8.54924 14.03043 0.045351 -0.059686 0.037812 4.62527 5.46184 16.82021 0.046318 0.008080 0.037471 2.16387 3.59895 14.03043 0.045351 -0.059686 0.037812 1.77282 5.03783 16.27248 -0.021454 -0.189244 -0.090854 5.04086 4.62363 13.89194 -0.054639 0.059122 0.026538 5.37805 0.08754 16.27248 -0.021454 -0.189244 -0.090854 1.43562 9.57392 13.89194 -0.054639 0.059122 0.026538 0.64526 7.83906 15.99084 -0.000087 0.051840 0.067007 7.03863 1.90936 14.82354 0.096811 0.042022 0.042129 4.25049 2.88876 15.99084 -0.000087 0.051840 0.067007 3.43339 6.85966 14.82354 0.096811 0.042022 0.042129 1.10203 0.61850 20.72976 0.023345 -0.030219 -0.000754 1.01229 7.84911 21.95257 0.014403 0.036743 0.022008 4.70727 5.56879 20.72976 0.023345 -0.030219 -0.000754 4.61752 2.89882 21.95257 0.014403 0.036743 0.022008 1.56351 5.53486 20.61942 -0.030634 -0.013822 -0.026482 1.64282 2.98996 21.98576 0.008407 0.021659 -0.000057 5.16874 0.58457 20.61942 -0.030634 -0.013822 -0.026482 5.24806 7.94025 21.98576 0.008407 0.021659 -0.000057 2.96929 5.27720 23.08242 0.006914 -0.037090 0.055970 3.20297 3.46761 19.36519 0.064914 0.018245 0.035523 6.57453 0.32690 23.08242 0.006914 -0.037090 0.055970 6.80821 8.41791 19.36519 0.064914 0.018245 0.035523 1.11243 1.47733 16.84026 -0.013933 0.068275 -0.025912 6.16269 7.90119 13.35038 -0.017985 0.025885 0.024701 4.71767 6.42763 16.84026 -0.013933 0.068275 -0.025912 2.55746 2.95090 13.35038 -0.017985 0.025885 0.024701 1.85408 0.14031 17.17969 -0.030391 -0.013832 -0.000629 5.21810 9.10460 13.38581 -0.039879 0.035270 -0.106529 5.45931 5.09060 17.17969 -0.030391 -0.013832 -0.000629 1.61286 4.15430 13.38581 -0.039879 0.035270 -0.106529 1.11422 5.26267 15.54007 -0.011364 -0.060675 0.048517 5.89490 5.11402 14.00733 0.057699 0.029619 0.025063 4.71946 0.31238 15.54007 -0.011364 -0.060675 0.048517 2.28966 0.16373 14.00733 0.057699 0.029619 0.025063 1.75456 5.80526 16.86585 -0.012822 0.145075 0.045496 5.20252 3.81427 13.34125 0.001233 -0.078374 -0.062028 5.35980 0.85497 16.86585 -0.012822 0.145075 0.045496 1.59729 8.76456 13.34125 0.001233 -0.078374 -0.062028 1.60113 7.88650 15.77004 -0.020883 0.000167 0.019364 6.42282 2.00931 14.01448 -0.031284 0.038427 -0.044541 5.20637 2.93620 15.77004 -0.020883 0.000167 0.019364 2.81758 6.95960 14.01448 -0.031284 0.038427 -0.044541 0.33039 7.13796 15.31886 -0.030739 -0.092708 -0.018846 0.65333 2.39503 14.57116 -0.013927 0.000141 -0.027132 3.93562 2.18767 15.31886 -0.030739 -0.092708 -0.018846 4.25857 7.34533 14.57116 -0.013927 0.000141 -0.027132 0.96762 1.21464 19.92507 -0.015894 0.036659 0.001949 0.93459 6.95098 21.53630 0.015524 -0.013665 -0.009706 4.57286 6.16493 19.92507 -0.015894 0.036659 0.001949 4.53982 2.00068 21.53630 0.015524 -0.013665 -0.009706 1.90815 0.06424 20.53322 0.004500 -0.009264 0.030828 1.85762 8.16703 21.51559 -0.011107 -0.002172 0.030089 5.51339 5.01453 20.53322 0.004500 -0.009264 0.030828 5.46285 3.21673 21.51559 -0.011107 -0.002172 0.030089 0.74773 4.99604 20.43374 0.026871 0.033464 0.017612 0.78660 3.27619 21.55965 0.018924 -0.024242 -0.009511 4.35297 0.04574 20.43374 0.026871 0.033464 0.017612 4.39183 8.22648 21.55965 0.018924 -0.024242 -0.009511 1.74323 6.10985 19.80431 -0.018926 0.017328 0.017157 1.65739 2.02830 21.74337 -0.016328 0.031121 -0.003482 5.34846 1.15955 19.80431 -0.018926 0.017328 0.017157 5.26263 6.97859 21.74337 -0.016328 0.031121 -0.003482 2.44586 6.10184 23.05907 0.010564 -0.027731 -0.002692 2.36395 3.18499 18.92999 -0.110024 -0.031732 -0.058962 6.05109 1.15155 23.05907 0.010564 -0.027731 -0.002692 5.96918 8.13528 18.92999 -0.110024 -0.031732 -0.058962 6.12559 9.63792 23.71538 0.011294 0.035543 0.003890 0.36660 8.11866 18.82801 0.037989 -0.009710 0.004562 2.52035 4.68762 23.71538 0.011294 0.035543 0.003890 3.97184 3.16836 18.82801 0.037989 -0.009710 0.004562 ----------------------------------------------------------------------------------- total drift: 0.000272 0.003302 -0.007451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3060871358 eV energy without entropy= -505.3060871358 energy(sigma->0) = -505.30608714 d Force =-0.2001603E-02[-0.964E-02, 0.564E-02] d Energy =-0.2004705E-02 0.310E-05 d Force = 0.8502744E+01[ 0.863E+01, 0.838E+01] d Ewald = 0.8502704E+01 0.400E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1056697E-02 (-0.3902623E+00) number of electron 319.9999986 magnetization augmentation part 24.3017520 magnetization free energy = -0.499830774871E+03 energy without entropy= -0.499830774871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7170453E-02 (-0.7900269E-02) number of electron 319.9999986 magnetization augmentation part 24.3016913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 1.0390 free energy = -0.499837945324E+03 energy without entropy= -0.499837945324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4593577E-03 (-0.1484741E-03) number of electron 319.9999986 magnetization augmentation part 24.3033810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 1.0544 1.7650 free energy = -0.499837485966E+03 energy without entropy= -0.499837485966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8171870E-04 (-0.9436814E-04) number of electron 319.9999986 magnetization augmentation part 24.3038834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 2.1841 1.0076 1.0076 free energy = -0.499837404248E+03 energy without entropy= -0.499837404248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6920636E-05 (-0.1320925E-04) number of electron 319.9999986 magnetization augmentation part 24.3038002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 2.3965 1.1218 1.1218 0.8291 free energy = -0.499837411168E+03 energy without entropy= -0.499837411168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2703091E-05 (-0.2924260E-05) number of electron 319.9999986 magnetization augmentation part 24.3038002 magnetization free energy = -0.499837413871E+03 energy without entropy= -0.499837413871E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6358 2 -41.6358 3 -44.4114 4 -44.4114 5 -99.8473 6 -96.7248 7 -99.8473 8 -96.7248 9 -79.5546 10 -76.2378 11 -79.5546 12 -76.2378 13 -79.9218 14 -76.2112 15 -79.9218 16 -76.2112 17 -79.2251 18 -76.7666 19 -79.2251 20 -76.7666 21 -79.5578 22 -76.5483 23 -79.5578 24 -76.5483 25 -78.5970 26 -76.9937 27 -78.5970 28 -76.9937 29 -78.0285 30 -77.0097 31 -78.0285 32 -77.0097 33 -77.8178 34 -77.4117 35 -77.8178 36 -77.4117 37 -80.4855 38 -80.4354 39 -80.4855 40 -80.4354 41 -80.5363 42 -80.3716 43 -80.5363 44 -80.3716 45 -81.2297 46 -79.6890 47 -81.2297 48 -79.6890 49 -42.5537 50 -39.9288 51 -42.5537 52 -39.9288 53 -42.2439 54 -40.0264 55 -42.2439 56 -40.0264 57 -41.0289 58 -40.4185 59 -41.0289 60 -40.4185 61 -42.0950 62 -40.3176 63 -42.0950 64 -40.3176 65 -41.7503 66 -40.2236 67 -41.7503 68 -40.2236 69 -40.6575 70 -40.9784 71 -40.6575 72 -40.9784 73 -43.4001 74 -43.9508 75 -43.4001 76 -43.9508 77 -43.8400 78 -43.7529 79 -43.8400 80 -43.7529 81 -43.9606 82 -43.7820 83 -43.9606 84 -43.7820 85 -43.3781 86 -43.8393 87 -43.3781 88 -43.8393 89 -44.9922 90 -43.0442 91 -44.9922 92 -43.0442 93 -45.0494 94 -43.1020 95 -45.0494 96 -43.1020 E-fermi : -2.3569 XC(G=0): -4.2056 alpha+bet : -3.1374 Fermi energy: -2.3568801701 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2799 2.00000 2 -28.2606 2.00000 3 -25.9520 2.00000 4 -25.9355 2.00000 5 -25.4656 2.00000 6 -25.3813 2.00000 7 -25.2807 2.00000 8 -25.2006 2.00000 9 -25.1891 2.00000 10 -25.1885 2.00000 11 -25.1648 2.00000 12 -24.9524 2.00000 13 -24.8418 2.00000 14 -24.7881 2.00000 15 -24.4170 2.00000 16 -24.4165 2.00000 17 -24.1590 2.00000 18 -24.1251 2.00000 19 -24.1186 2.00000 20 -24.1064 2.00000 21 -23.8633 2.00000 22 -23.7640 2.00000 23 -23.3370 2.00000 24 -23.3169 2.00000 25 -22.8206 2.00000 26 -22.8003 2.00000 27 -22.5001 2.00000 28 -22.4636 2.00000 29 -22.0505 2.00000 30 -22.0420 2.00000 31 -21.8149 2.00000 32 -21.7460 2.00000 33 -21.6462 2.00000 34 -21.6027 2.00000 35 -21.1389 2.00000 36 -20.9640 2.00000 37 -20.9310 2.00000 38 -20.8311 2.00000 39 -20.7491 2.00000 40 -20.6937 2.00000 41 -14.5754 2.00000 42 -14.2249 2.00000 43 -13.7780 2.00000 44 -13.7328 2.00000 45 -13.5989 2.00000 46 -13.5232 2.00000 47 -13.2598 2.00000 48 -12.9412 2.00000 49 -12.6999 2.00000 50 -12.6889 2.00000 51 -12.6402 2.00000 52 -12.5322 2.00000 53 -12.3971 2.00000 54 -12.3574 2.00000 55 -11.7180 2.00000 56 -11.7052 2.00000 57 -11.6150 2.00000 58 -11.5188 2.00000 59 -11.5067 2.00000 60 -11.4273 2.00000 61 -11.3322 2.00000 62 -10.9784 2.00000 63 -10.8958 2.00000 64 -10.8930 2.00000 65 -10.7407 2.00000 66 -10.6602 2.00000 67 -10.5732 2.00000 68 -10.5515 2.00000 69 -10.3474 2.00000 70 -10.3402 2.00000 71 -10.2911 2.00000 72 -10.2400 2.00000 73 -10.1638 2.00000 74 -10.0728 2.00000 75 -9.9436 2.00000 76 -9.9407 2.00000 77 -9.9339 2.00000 78 -9.7669 2.00000 79 -9.7570 2.00000 80 -9.7101 2.00000 81 -9.6184 2.00000 82 -9.5467 2.00000 83 -9.5120 2.00000 84 -9.3979 2.00000 85 -9.3086 2.00000 86 -9.1233 2.00000 87 -8.7279 2.00000 88 -8.6356 2.00000 89 -8.5877 2.00000 90 -8.4697 2.00000 91 -8.4489 2.00000 92 -8.3167 2.00000 93 -8.2902 2.00000 94 -8.2271 2.00000 95 -8.1102 2.00000 96 -8.1072 2.00000 97 -8.0207 2.00000 98 -7.9524 2.00000 99 -7.8301 2.00000 100 -7.8175 2.00000 101 -7.7508 2.00000 102 -7.7289 2.00000 103 -7.7042 2.00000 104 -7.6928 2.00000 105 -7.6736 2.00000 106 -7.6336 2.00000 107 -7.5956 2.00000 108 -7.5845 2.00000 109 -7.5069 2.00000 110 -7.4974 2.00000 111 -7.4913 2.00000 112 -7.3909 2.00000 113 -7.3555 2.00000 114 -7.3245 2.00000 115 -7.2834 2.00000 116 -7.2558 2.00000 117 -7.2438 2.00000 118 -7.0992 2.00000 119 -7.0624 2.00000 120 -6.8585 2.00000 121 -6.7782 2.00000 122 -6.7099 2.00000 123 -6.5964 2.00000 124 -6.5250 2.00000 125 -6.4725 2.00000 126 -6.2932 2.00000 127 -6.1807 2.00000 128 -6.0516 2.00000 129 -6.0295 2.00000 130 -5.9484 2.00000 131 -5.8762 2.00000 132 -5.7840 2.00000 133 -5.5848 2.00000 134 -5.5075 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0.00000 186 3.7841 0.00000 187 3.7877 0.00000 188 3.8836 0.00000 189 3.9304 0.00000 190 4.0287 0.00000 191 4.0375 0.00000 192 4.1411 0.00000 193 4.1565 0.00000 194 4.2405 0.00000 195 4.3969 0.00000 196 4.4456 0.00000 197 4.4457 0.00000 198 4.5593 0.00000 199 4.6367 0.00000 200 4.8567 0.00000 201 4.9436 0.00000 202 5.0466 0.00000 203 5.0801 0.00000 204 5.1211 0.00000 205 5.1816 0.00000 206 5.2548 0.00000 207 5.3149 0.00000 208 5.3275 0.00000 209 5.4449 0.00000 210 5.4783 0.00000 211 5.5405 0.00000 212 5.5710 0.00000 213 5.5828 0.00000 214 5.6611 0.00000 215 5.6657 0.00000 216 5.7696 0.00000 217 5.8521 0.00000 218 5.8861 0.00000 219 5.9454 0.00000 220 5.9823 0.00000 221 6.0045 0.00000 222 6.0218 0.00000 223 6.1014 0.00000 224 6.1255 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2728 2.00000 2 -28.2632 2.00000 3 -25.9470 2.00000 4 -25.9388 2.00000 5 -25.4511 2.00000 6 -25.4114 2.00000 7 -25.2580 2.00000 8 -25.2192 2.00000 9 -25.1820 2.00000 10 -25.1701 2.00000 11 -25.1397 2.00000 12 -25.0226 2.00000 13 -24.8346 2.00000 14 -24.8080 2.00000 15 -24.4635 2.00000 16 -24.4561 2.00000 17 -24.2268 2.00000 18 -24.2082 2.00000 19 -23.9784 2.00000 20 -23.9578 2.00000 21 -23.8425 2.00000 22 -23.7748 2.00000 23 -23.3328 2.00000 24 -23.3227 2.00000 25 -22.8159 2.00000 26 -22.8058 2.00000 27 -22.4894 2.00000 28 -22.4712 2.00000 29 -22.0810 2.00000 30 -22.0742 2.00000 31 -21.7911 2.00000 32 -21.7104 2.00000 33 -21.6640 2.00000 34 -21.5905 2.00000 35 -21.0749 2.00000 36 -20.9850 2.00000 37 -20.9203 2.00000 38 -20.8697 2.00000 39 -20.7394 2.00000 40 -20.7140 2.00000 41 -14.5607 2.00000 42 -14.4050 2.00000 43 -13.7686 2.00000 44 -13.7439 2.00000 45 -13.6056 2.00000 46 -13.5588 2.00000 47 -13.1356 2.00000 48 -13.0447 2.00000 49 -12.8788 2.00000 50 -12.8504 2.00000 51 -12.5624 2.00000 52 -12.5555 2.00000 53 -12.3211 2.00000 54 -12.2464 2.00000 55 -11.7195 2.00000 56 -11.6980 2.00000 57 -11.5198 2.00000 58 -11.4765 2.00000 59 -11.3693 2.00000 60 -11.3593 2.00000 61 -11.2952 2.00000 62 -11.0020 2.00000 63 -10.9379 2.00000 64 -10.9031 2.00000 65 -10.7051 2.00000 66 -10.6623 2.00000 67 -10.5573 2.00000 68 -10.4989 2.00000 69 -10.3233 2.00000 70 -10.2834 2.00000 71 -10.2621 2.00000 72 -10.2534 2.00000 73 -10.0611 2.00000 74 -10.0168 2.00000 75 -9.9231 2.00000 76 -9.8818 2.00000 77 -9.8778 2.00000 78 -9.8257 2.00000 79 -9.8063 2.00000 80 -9.6989 2.00000 81 -9.6588 2.00000 82 -9.6493 2.00000 83 -9.4722 2.00000 84 -9.3593 2.00000 85 -9.3519 2.00000 86 -9.2592 2.00000 87 -8.6634 2.00000 88 -8.6168 2.00000 89 -8.5146 2.00000 90 -8.5042 2.00000 91 -8.3990 2.00000 92 -8.3978 2.00000 93 -8.2873 2.00000 94 -8.1392 2.00000 95 -8.0942 2.00000 96 -8.0434 2.00000 97 -8.0270 2.00000 98 -7.9574 2.00000 99 -7.8725 2.00000 100 -7.8591 2.00000 101 -7.8142 2.00000 102 -7.7860 2.00000 103 -7.7611 2.00000 104 -7.7582 2.00000 105 -7.7210 2.00000 106 -7.6866 2.00000 107 -7.6693 2.00000 108 -7.6111 2.00000 109 -7.5369 2.00000 110 -7.4996 2.00000 111 -7.4416 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-0.033389 6.11760 9.64180 23.71510 -0.002108 0.006342 0.026055 0.36668 8.11835 18.82729 0.030028 -0.006681 0.008596 2.51237 4.69150 23.71510 -0.002108 0.006342 0.026055 3.97191 3.16805 18.82729 0.030028 -0.006681 0.008596 ----------------------------------------------------------------------------------- total drift: 0.000493 0.001720 0.002679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3091281085 eV energy without entropy= -505.3091281085 energy(sigma->0) = -505.30912811 d Force = 0.3032537E-02[-0.191E-04, 0.608E-02] d Energy = 0.3040973E-02-0.844E-05 d Force =-0.5394613E+01[-0.534E+01,-0.545E+01] d Ewald =-0.5394606E+01-0.750E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1069003E-02 (-0.8831472E-01) number of electron 319.9999985 magnetization augmentation part 24.3038302 magnetization free energy = -0.499838480171E+03 energy without entropy= -0.499838480171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1694701E-02 (-0.1886386E-02) number of electron 319.9999985 magnetization augmentation part 24.3037596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 1.0934 free energy = -0.499840174872E+03 energy without entropy= -0.499840174872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1307219E-03 (-0.3577624E-04) number of electron 319.9999985 magnetization augmentation part 24.3033287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 1.0252 1.9443 free energy = -0.499840044150E+03 energy without entropy= -0.499840044150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1787907E-04 (-0.2343416E-04) number of electron 319.9999985 magnetization augmentation part 24.3030824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 2.1907 1.0488 1.0488 free energy = -0.499840026271E+03 energy without entropy= -0.499840026271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8083734E-06 (-0.3778834E-05) number of electron 319.9999985 magnetization augmentation part 24.3030824 magnetization free energy = -0.499840027080E+03 energy without entropy= -0.499840027080E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6316 2 -41.6316 3 -44.4079 4 -44.4079 5 -99.8436 6 -96.7254 7 -99.8436 8 -96.7254 9 -79.5571 10 -76.2267 11 -79.5571 12 -76.2267 13 -79.9240 14 -76.2215 15 -79.9240 16 -76.2215 17 -79.2054 18 -76.7709 19 -79.2054 20 -76.7709 21 -79.5591 22 -76.5486 23 -79.5591 24 -76.5486 25 -78.5934 26 -76.9920 27 -78.5934 28 -76.9920 29 -78.0223 30 -77.0099 31 -78.0223 32 -77.0099 33 -77.8161 34 -77.4067 35 -77.8161 36 -77.4067 37 -80.4869 38 -80.4389 39 -80.4869 40 -80.4389 41 -80.5380 42 -80.3740 43 -80.5380 44 -80.3740 45 -81.2290 46 -79.6875 47 -81.2290 48 -79.6875 49 -42.5476 50 -39.9390 51 -42.5476 52 -39.9390 53 -42.2323 54 -40.0148 55 -42.2323 56 -40.0148 57 -41.0251 58 -40.4111 59 -41.0251 60 -40.4111 61 -42.0863 62 -40.3157 63 -42.0863 64 -40.3157 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----------------------------------------------------------------------------------------------- -.588E+02 -.465E+01 0.196E+03 -.760E-12 -.593E-12 0.529E-12 0.588E+02 0.466E+01 -.196E+03 0.708E-02 -.640E-02 0.281E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12478 9.68215 15.17033 0.013127 0.000961 -0.001307 3.51955 4.73186 15.17033 0.013127 0.000961 -0.001307 6.75018 9.19369 21.21036 0.005011 0.006674 0.016287 3.14495 4.24339 21.21036 0.005011 0.006674 0.016287 3.16235 8.23604 19.03605 0.032088 -0.046974 0.067746 4.17742 1.28675 12.83974 0.010347 -0.078171 0.023079 6.76758 3.28574 19.03605 0.032088 -0.046974 0.067746 0.57219 6.23705 12.83974 0.010347 -0.078171 0.023079 0.81268 2.50202 18.92184 -0.045149 0.004425 -0.047017 6.65508 6.93342 12.22002 0.032636 0.021489 -0.011608 4.41792 7.45231 18.92184 -0.045149 0.004425 -0.047017 3.04985 1.98312 12.22002 0.032636 0.021489 -0.011608 3.10063 8.71845 20.53744 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1.43517 9.57500 13.89262 -0.014522 0.029841 -0.001327 0.64802 7.83871 15.99052 -0.017071 0.011543 0.039261 7.03773 1.90828 14.82395 0.040351 0.029627 0.020160 4.25326 2.88841 15.99052 -0.017071 0.011543 0.039261 3.43249 6.85857 14.82395 0.040351 0.029627 0.020160 1.10308 0.61867 20.72896 0.004934 -0.016028 -0.003515 1.01182 7.84885 21.95174 0.009351 0.013022 0.022153 4.70832 5.56897 20.72896 0.004934 -0.016028 -0.003515 4.61706 2.89855 21.95174 0.009351 0.013022 0.022153 1.56204 5.53490 20.61836 -0.002135 -0.007324 -0.016756 1.64247 2.99086 21.98741 0.005744 0.019957 -0.002510 5.16728 0.58461 20.61836 -0.002135 -0.007324 -0.016756 5.24771 7.94115 21.98741 0.005744 0.019957 -0.002510 2.96818 5.27713 23.08343 0.013757 -0.019220 0.037256 3.20310 3.46691 19.36526 0.008627 -0.000188 0.004723 6.57341 0.32684 23.08343 0.013757 -0.019220 0.037256 6.80834 8.41720 19.36526 0.008627 -0.000188 0.004723 1.11301 1.48020 16.84754 -0.007748 0.039602 -0.029093 6.16164 7.90225 13.35168 -0.001205 0.006471 0.008684 4.71824 6.43050 16.84754 -0.007748 0.039602 -0.029093 2.55641 2.95195 13.35168 -0.001205 0.006471 0.008684 1.85803 0.14059 17.17782 -0.016862 -0.011251 0.012890 5.21772 9.10621 13.38602 -0.007695 -0.000748 -0.067626 5.46327 5.09089 17.17782 -0.016862 -0.011251 0.012890 1.61249 4.15591 13.38602 -0.007695 -0.000748 -0.067626 1.11314 5.26158 15.54257 -0.011382 -0.069139 0.034072 5.89551 5.11488 14.00874 0.024982 0.010775 0.017474 4.71838 0.31129 15.54257 -0.011382 -0.069139 0.034072 2.29027 0.16459 14.00874 0.024982 0.010775 0.017474 1.75555 5.80740 16.86586 -0.010430 0.053035 -0.019366 5.20195 3.81399 13.34121 -0.007476 -0.033438 -0.030382 5.36078 0.85711 16.86586 -0.010430 0.053035 -0.019366 1.59672 8.76428 13.34121 -0.007476 -0.033438 -0.030382 1.60354 7.88486 15.76769 -0.016671 0.006711 0.021717 6.42166 2.00812 14.01309 -0.006514 0.038081 -0.016692 5.20878 2.93457 15.76769 -0.016671 0.006711 0.021717 2.81642 6.95842 14.01309 -0.006514 0.038081 -0.016692 0.33240 7.13506 15.31913 -0.023321 -0.050793 0.005156 0.65229 2.39302 14.57272 0.009970 0.015595 -0.036709 3.93764 2.18476 15.31913 -0.023321 -0.050793 0.005156 4.25752 7.34332 14.57272 0.009970 0.015595 -0.036709 0.96749 1.21467 19.92374 -0.003229 0.020446 0.014472 0.93451 6.95015 21.53536 0.011724 0.002653 -0.003956 4.57272 6.16496 19.92374 -0.003229 0.020446 0.014472 4.53975 1.99985 21.53536 0.011724 0.002653 -0.003956 1.90817 0.06347 20.53208 0.009869 -0.007469 0.023100 1.85748 8.16596 21.51542 -0.004722 0.003801 0.026033 5.51341 5.01377 20.53208 0.009869 -0.007469 0.023100 5.46272 3.21567 21.51542 -0.004722 0.003801 0.026033 0.74822 4.99480 20.43166 0.006161 0.025962 0.010913 0.78615 3.27675 21.56190 0.013756 -0.014185 -0.011273 4.35345 0.04450 20.43166 0.006161 0.025962 0.010913 4.39138 8.22704 21.56190 0.013756 -0.014185 -0.011273 1.74265 6.10905 19.80299 -0.023353 0.017451 0.013959 1.65568 2.02951 21.74426 -0.005129 0.021332 -0.003899 5.34788 1.15876 19.80299 -0.023353 0.017451 0.013959 5.26092 6.97981 21.74426 -0.005129 0.021332 -0.003899 2.44552 6.10218 23.05648 0.011726 -0.024428 -0.000975 2.36292 3.18670 18.92710 -0.044787 -0.014392 -0.023786 6.05076 1.15189 23.05648 0.011726 -0.024428 -0.000975 5.96816 8.13699 18.92710 -0.044787 -0.014392 -0.023786 6.12107 9.64016 23.71546 0.004354 0.018171 0.016417 0.36692 8.11842 18.82769 0.028523 -0.004837 0.008318 2.51584 4.68987 23.71546 0.004354 0.018171 0.016417 3.97215 3.16813 18.82769 0.028523 -0.004837 0.008318 ----------------------------------------------------------------------------------- total drift: -0.004730 0.001269 0.000985 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3124806384 eV energy without entropy= -505.3124806384 energy(sigma->0) = -505.31248064 d Force = 0.3364076E-02[ 0.244E-02, 0.429E-02] d Energy = 0.3352530E-02 0.115E-04 d Force = 0.2422419E+01[ 0.243E+01, 0.242E+01] d Ewald = 0.2422422E+01-0.249E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003353 1 .order -0.003364 -0.004285 -0.002443 (g-gl).g = 0.230E-01 g.g = 0.229E-01 gl.gl = 0.205E-01 g(Force) = 0.229E-01 g(Stress)= 0.000E+00 ortho = 0.397E-04 gamma = 1.12534 trial = 0.18670 opt step = 0.43422 (harmonic = 0.43422) maximal distance =0.00807066 next E = -505.314112 (d E = -0.00498) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2109148E-02 (-0.1554044E+00) number of electron 319.9999985 magnetization augmentation part 24.3033568 magnetization free energy = -0.499837917123E+03 energy without entropy= -0.499837917123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3026592E-02 (-0.3343884E-02) number of electron 319.9999985 magnetization augmentation part 24.3033469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 1.1025 free energy = -0.499840943715E+03 energy without entropy= -0.499840943715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2208387E-03 (-0.6241791E-04) number of electron 319.9999985 magnetization augmentation part 24.3027008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 1.0218 1.9564 free energy = -0.499840722877E+03 energy without entropy= -0.499840722877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2917594E-04 (-0.3999266E-04) number of electron 319.9999985 magnetization augmentation part 24.3023767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 2.2054 1.0552 1.0552 free energy = -0.499840693701E+03 energy without entropy= -0.499840693701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1639317E-05 (-0.6656290E-05) number of electron 319.9999985 magnetization augmentation part 24.3023767 magnetization free energy = -0.499840695340E+03 energy without entropy= -0.499840695340E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6267 2 -41.6267 3 -44.4009 4 -44.4009 5 -99.8362 6 -96.7278 7 -99.8362 8 -96.7278 9 -79.5592 10 -76.2136 11 -79.5592 12 -76.2136 13 -79.9246 14 -76.2364 15 -79.9246 16 -76.2364 17 -79.1774 18 -76.7770 19 -79.1774 20 -76.7770 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0.363E+02 0.475E+02 -.244E+03 -.400E+02 -.527E+02 0.249E+03 0.368E+01 0.524E+01 -.543E+01 -.275E-04 -.658E-04 0.610E-03 -.342E+02 0.195E+02 -.161E+01 0.405E+02 -.219E+02 -.276E+01 -.630E+01 0.238E+01 0.436E+01 0.130E-03 -.601E-05 0.884E-03 0.363E+02 0.475E+02 -.244E+03 -.400E+02 -.527E+02 0.249E+03 0.368E+01 0.524E+01 -.543E+01 -.275E-04 -.658E-04 0.610E-03 -.342E+02 0.195E+02 -.161E+01 0.405E+02 -.219E+02 -.276E+01 -.630E+01 0.238E+01 0.436E+01 0.130E-03 -.598E-05 0.884E-03 ----------------------------------------------------------------------------------------------- -.591E+02 -.557E+01 0.196E+03 0.121E-12 0.117E-12 0.182E-11 0.591E+02 0.557E+01 -.196E+03 0.103E-01 -.602E-02 -.173E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12462 9.68257 15.16842 0.004581 -0.001581 0.007376 3.51939 4.73227 15.16842 0.004581 -0.001581 0.007376 6.74936 9.19327 21.20942 0.014269 0.012591 0.026346 3.14412 4.24298 21.20942 0.014269 0.012591 0.026346 3.16279 8.23661 19.03710 0.016398 0.114033 -0.020254 4.17779 1.28464 12.84046 -0.060752 0.022275 0.003694 6.76802 3.28632 19.03710 0.016398 0.114033 -0.020254 0.57255 6.23493 12.84046 -0.060752 0.022275 0.003694 0.81212 2.50412 18.92347 0.014969 -0.044777 -0.047822 6.65519 6.93090 12.21801 0.079095 -0.008598 0.014915 4.41735 7.45442 18.92347 0.014969 -0.044777 -0.047822 3.04995 1.98060 12.21801 0.079095 -0.008598 0.014915 3.10108 8.72093 20.53660 -0.028792 0.000761 0.007897 4.49277 -0.00180 12.22333 -0.001435 -0.068123 -0.024825 6.70632 3.77064 20.53660 -0.028792 0.000761 0.007897 0.88754 4.94850 12.22333 -0.001435 -0.068123 -0.024825 3.15779 9.44354 18.23248 -0.021864 -0.117580 0.024311 3.76685 0.98036 14.32615 -0.027768 0.008449 -0.016639 6.76302 4.49325 18.23248 -0.021864 -0.117580 0.024311 0.16162 5.93066 14.32615 -0.027768 0.008449 -0.016639 2.00070 7.34403 18.80844 0.036954 0.046045 -0.017886 5.37993 2.17744 12.91087 -0.001425 0.010204 -0.024210 5.60594 2.39373 18.80844 0.036954 0.046045 -0.017886 1.77470 7.12773 12.91087 -0.001425 0.010204 -0.024210 1.01960 0.51169 16.82022 0.058916 0.036476 0.045820 5.76985 8.54802 14.03038 -0.038019 0.047326 0.022904 4.62484 5.46198 16.82022 0.058916 0.036476 0.045820 2.16461 3.59773 14.03038 -0.038019 0.047326 0.022904 1.77247 5.03567 16.27225 -0.014210 -0.070639 -0.001974 5.03979 4.62414 13.89205 0.033499 0.034930 -0.011988 5.37770 0.08538 16.27225 -0.014210 -0.070639 -0.001974 1.43455 9.57444 13.89205 0.033499 0.034930 -0.011988 0.64502 7.83959 15.99196 -0.029905 -0.006507 0.020993 7.04041 1.90995 14.82493 -0.014663 0.034263 -0.040737 4.25025 2.88930 15.99196 -0.029905 -0.006507 0.020993 3.43518 6.86025 14.82493 -0.014663 0.034263 -0.040737 1.10215 0.61782 20.72979 0.002182 0.004819 -0.008201 1.01261 7.84936 21.95310 0.002467 0.015571 0.020131 4.70739 5.56811 20.72979 0.002182 0.004819 -0.008201 4.61784 2.89906 21.95310 0.002467 0.015571 0.020131 1.56367 5.53446 20.61913 -0.013047 0.008415 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5.51349 5.01454 20.53388 0.016632 -0.016252 0.014648 5.46269 3.21686 21.51614 -0.000459 0.002645 0.026263 0.74781 4.99667 20.43415 0.009122 0.022950 0.003418 0.78689 3.27595 21.55929 0.014240 -0.018929 -0.007655 4.35304 0.04638 20.43415 0.009122 0.022950 0.003418 4.39213 8.22624 21.55929 0.014240 -0.018929 -0.007655 1.74273 6.11036 19.80468 -0.022193 0.009987 0.011831 1.65745 2.02892 21.74329 -0.012835 0.008575 -0.005952 5.34796 1.16007 19.80468 -0.022193 0.009987 0.011831 5.26269 6.97922 21.74329 -0.012835 0.008575 -0.005952 2.44596 6.10158 23.05916 0.021425 -0.041387 -0.003050 2.36251 3.18439 18.92937 -0.012286 0.001006 -0.010993 6.05120 1.15129 23.05916 0.021425 -0.041387 -0.003050 5.96774 8.13469 18.92937 -0.012286 0.001006 -0.010993 6.12567 9.63799 23.71593 0.013276 0.033707 0.003399 0.36723 8.11852 18.82820 0.026389 -0.002360 0.008151 2.52044 4.68769 23.71593 0.013276 0.033707 0.003399 3.97246 3.16823 18.82820 0.026389 -0.002360 0.008151 ----------------------------------------------------------------------------------- total drift: -0.004612 0.001288 0.001613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3140917834 eV energy without entropy= -505.3140917834 energy(sigma->0) = -505.31409178 d Force = 0.1619473E-02[ 0.291E-06, 0.324E-02] d Energy = 0.1611145E-02 0.833E-05 d Force = 0.3232964E+01[ 0.325E+01, 0.322E+01] d Ewald = 0.3232966E+01-0.180E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1702017E-02 (-0.3736160E-01) number of electron 319.9999984 magnetization augmentation part 24.3042023 magnetization free energy = -0.499842395718E+03 energy without entropy= -0.499842395718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7304502E-03 (-0.8377386E-03) number of electron 319.9999984 magnetization augmentation part 24.3035457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 1.0209 free energy = -0.499843126168E+03 energy without entropy= -0.499843126168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4936531E-04 (-0.2020510E-04) number of electron 319.9999984 magnetization augmentation part 24.3036041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 1.0132 1.7923 free energy = -0.499843076803E+03 energy without entropy= -0.499843076803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6218143E-05 (-0.1123144E-04) number of electron 319.9999984 magnetization augmentation part 24.3036841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 2.3099 0.9554 0.9554 free energy = -0.499843070585E+03 energy without entropy= -0.499843070585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8070492E-07 (-0.1603176E-05) number of electron 319.9999984 magnetization augmentation part 24.3036841 magnetization free energy = -0.499843070665E+03 energy without entropy= -0.499843070665E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 3 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6.1179 0.00000 224 6.1186 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 0.001 0.001 -0.001 0.001 0.002 -0.004 9.687 30.975 0.003 0.004 -0.007 0.006 0.009 -0.013 0.001 0.003 6.912 -0.001 -0.001 10.349 -0.001 -0.002 0.001 0.004 -0.001 6.913 0.001 -0.001 10.350 0.003 -0.001 -0.007 -0.001 0.001 6.912 -0.002 0.003 10.348 0.001 0.006 10.349 -0.001 -0.002 14.571 -0.003 -0.002 0.002 0.009 -0.001 10.350 0.003 -0.003 14.573 0.005 -0.004 -0.013 -0.002 0.003 10.348 -0.002 0.005 14.569 -0.001 -0.002 -0.004 0.001 0.003 -0.005 0.001 0.003 -0.001 -0.003 0.003 0.002 0.001 0.003 0.002 0.001 0.001 0.001 -0.001 0.003 0.002 -0.001 0.004 0.002 0.002 0.005 0.001 -0.005 0.003 0.001 -0.005 0.004 -0.001 -0.001 -0.001 0.000 -0.004 -0.001 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.899 -0.043 -0.009 -0.018 0.021 0.001 0.002 -0.003 -0.001 0.017 -0.010 -0.024 0.018 -0.043 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.009 0.000 0.097 0.009 -0.000 -0.010 -0.001 -0.000 0.003 0.001 -0.000 -0.008 -0.006 -0.018 0.000 0.009 0.099 -0.014 -0.001 -0.011 0.002 -0.010 -0.003 0.001 0.013 -0.004 0.021 -0.001 -0.000 -0.014 0.117 -0.000 0.002 -0.013 -0.007 -0.008 0.006 -0.009 0.001 0.001 -0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.002 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.001 -0.000 -0.001 -0.000 0.003 -0.010 -0.007 -0.000 0.001 0.001 0.017 0.008 0.004 0.012 0.002 0.017 -0.001 0.001 -0.003 -0.008 -0.000 0.000 0.001 0.008 0.018 0.005 0.005 0.011 -0.010 0.000 -0.000 0.001 0.006 0.000 -0.000 -0.001 0.004 0.005 0.013 0.001 0.007 -0.024 0.001 -0.008 0.013 -0.009 0.001 -0.002 0.001 0.012 0.005 0.001 0.043 -0.016 0.018 -0.001 -0.006 -0.004 0.001 0.001 0.001 -0.000 0.002 0.011 0.007 -0.016 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288528 Edisp (eV): -5.47334 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 81327.79469 81805.98866-88419.41482 -481.11582 183.30535 609.57715 Hartree 86073.82423 86457.63270-80569.36826 -330.83390 93.80487 358.09782 E(xc) -1471.56081 -1471.08136 -1474.49700 -0.53157 0.21688 1.75780 Local ************************164627.15478 801.85122 -253.00438 -926.49870 n-local -841.42160 -836.44176 -859.26160 -2.85135 -2.18131 2.60545 augment 207.68780 208.51153 219.76021 0.44913 -1.67914 -2.41769 Kinetic 6078.59911 6081.98800 6268.25204 9.59109 -19.53078 -42.70894 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80594 -6.82294 -5.85058 0.13177 -0.10048 0.12870 ------------------------------------------------------------------------------------- Total 5.86700 5.26560 -0.48659 -3.30943 0.83101 0.54159 in kB 5.06441 4.54528 -0.42002 -2.85671 0.71733 0.46750 external pressure = 3.06 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 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0.168E-04 0.714E-03 0.374E+02 0.165E+02 -.979E+01 -.441E+02 -.187E+02 0.636E+01 0.666E+01 0.217E+01 0.338E+01 -.109E-03 0.647E-05 0.800E-04 0.362E+02 0.477E+02 -.244E+03 -.399E+02 -.529E+02 0.249E+03 0.368E+01 0.526E+01 -.544E+01 0.823E-04 -.185E-04 0.546E-03 -.342E+02 0.196E+02 -.168E+01 0.405E+02 -.220E+02 -.268E+01 -.630E+01 0.238E+01 0.435E+01 0.199E-03 0.511E-04 -.103E-03 0.362E+02 0.477E+02 -.244E+03 -.399E+02 -.529E+02 0.249E+03 0.368E+01 0.526E+01 -.544E+01 0.823E-04 -.185E-04 0.546E-03 -.342E+02 0.196E+02 -.168E+01 0.405E+02 -.220E+02 -.268E+01 -.630E+01 0.238E+01 0.435E+01 0.199E-03 0.511E-04 -.103E-03 ----------------------------------------------------------------------------------------------- -.597E+02 -.531E+01 0.196E+03 0.163E-12 0.313E-12 -.587E-11 0.597E+02 0.532E+01 -.196E+03 -.492E-02 -.118E-01 -.270E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12460 9.68275 15.16759 0.001874 -0.001818 0.010175 3.51936 4.73246 15.16759 0.001874 -0.001818 0.010175 6.74912 9.19322 21.20927 0.018387 0.013805 0.025028 3.14389 4.24292 21.20927 0.018387 0.013805 0.025028 3.16319 8.23819 19.03737 0.022424 0.039908 -0.007709 4.17727 1.28387 12.84084 -0.005861 -0.000128 -0.004239 6.76842 3.28789 19.03737 0.022424 0.039908 -0.007709 0.57204 6.23417 12.84084 -0.005861 -0.000128 -0.004239 0.81201 2.50463 18.92371 0.018965 -0.039073 -0.039574 6.65614 6.92958 12.21721 0.042579 0.009217 0.000498 4.41725 7.45493 18.92371 0.018965 -0.039073 -0.039574 3.05090 1.97929 12.21721 0.042579 0.009217 0.000498 3.10097 8.72214 20.53628 -0.023164 0.009732 0.026548 4.49266 -0.00357 12.22448 -0.007775 -0.044918 -0.015301 6.70621 3.77184 20.53628 -0.023164 0.009732 0.026548 0.88742 4.94673 12.22448 -0.007775 -0.044918 -0.015301 3.15778 9.44296 18.23221 -0.017282 -0.048213 -0.012163 3.76621 0.98063 14.32605 -0.028857 0.008034 -0.007441 6.76301 4.49266 18.23221 -0.017282 -0.048213 -0.012163 0.16098 5.93092 14.32605 -0.028857 0.008034 -0.007441 2.00147 7.34568 18.80866 0.015168 0.029305 -0.013840 5.37977 2.17700 12.91048 -0.008246 0.000354 -0.018780 5.60671 2.39538 18.80866 0.015168 0.029305 -0.013840 1.77453 7.12730 12.91048 -0.008246 0.000354 -0.018780 1.01807 0.51106 16.82064 0.038866 0.047416 0.035540 5.76994 8.54754 14.02995 -0.032259 0.036734 0.006292 4.62330 5.46135 16.82064 0.038866 0.047416 0.035540 2.16470 3.59725 14.02995 -0.032259 0.036734 0.006292 1.77235 5.03462 16.27163 -0.010716 -0.031420 0.028038 5.03987 4.62427 13.89164 0.031677 0.009143 -0.026644 5.37759 0.08432 16.27163 -0.010716 -0.031420 0.028038 1.43464 9.57456 13.89164 0.031677 0.009143 -0.026644 0.64322 7.83994 15.99289 -0.026193 -0.018629 0.005538 7.04154 1.91115 14.82495 -0.014065 0.036279 -0.048000 4.24846 2.88965 15.99289 -0.026193 -0.018629 0.005538 3.43631 6.86145 14.82495 -0.014065 0.036279 -0.048000 1.10173 0.61746 20.73010 0.006918 0.006934 -0.002187 1.01301 7.84978 21.95398 -0.004053 0.005305 0.015863 4.70696 5.56776 20.73010 0.006918 0.006934 -0.002187 4.61825 2.89949 21.95398 -0.004053 0.005305 0.015863 1.56431 5.53434 20.61928 -0.009854 0.018351 -0.007880 1.64325 2.99010 21.98472 0.010347 0.027534 0.004132 5.16954 0.58404 20.61928 -0.009854 0.018351 -0.007880 5.24849 7.94040 21.98472 0.010347 0.027534 0.004132 2.97071 5.27642 23.08327 0.010718 -0.008808 0.035271 3.20369 3.46825 19.36567 -0.023096 -0.029249 -0.023862 6.57595 0.32613 23.08327 0.010718 -0.008808 0.035271 6.80893 8.41854 19.36567 -0.023096 -0.029249 -0.023862 1.11188 1.47751 16.83522 -0.012884 0.033159 -0.026449 6.16295 7.90134 13.35047 0.012247 -0.018993 -0.012578 4.71712 6.42781 16.83522 -0.012884 0.033159 -0.026449 2.55772 2.95104 13.35047 0.012247 -0.018993 -0.012578 1.85153 0.13970 17.18136 -0.016616 -0.018380 0.009177 5.21771 9.10397 13.38253 0.013314 -0.018975 -0.041183 5.45676 5.08999 17.18136 -0.016616 -0.018380 0.009177 1.61247 4.15368 13.38253 0.013314 -0.018975 -0.041183 1.11441 5.26023 15.54014 -0.026916 -0.064974 0.037332 5.89609 5.11419 14.00732 -0.006479 0.000924 0.020713 4.71965 0.30994 15.54014 -0.026916 -0.064974 0.037332 2.29085 0.16389 14.00732 -0.006479 0.000924 0.020713 1.75359 5.80665 16.86522 -0.006714 -0.002731 -0.060265 5.20263 3.81291 13.33990 -0.022569 -0.008963 -0.010726 5.35882 0.85635 16.86522 -0.006714 -0.002731 -0.060265 1.59740 8.76321 13.33990 -0.022569 -0.008963 -0.010726 1.59910 7.88769 15.77224 -0.018099 0.000378 0.020574 6.42285 2.01174 14.01392 0.014932 0.020038 0.030719 5.20433 2.93739 15.77224 -0.018099 0.000378 0.020574 2.81762 6.96203 14.01392 0.014932 0.020038 0.030719 0.32816 7.13722 15.31873 -0.001387 -0.033237 0.035147 0.65403 2.39670 14.56869 0.029157 0.016467 -0.025038 3.93339 2.18692 15.31873 -0.001387 -0.033237 0.035147 4.25927 7.34700 14.56869 0.029157 0.016467 -0.025038 0.96756 1.21561 19.92636 -0.005983 0.012651 0.008351 0.93507 6.95155 21.53660 0.017977 0.007475 0.003489 4.57280 6.16591 19.92636 -0.005983 0.012651 0.008351 4.54031 2.00126 21.53660 0.017977 0.007475 0.003489 1.90848 0.06443 20.53492 0.013507 -0.015591 0.011852 1.85743 8.16776 21.51679 0.004410 0.003978 0.024510 5.51371 5.01472 20.53492 0.013507 -0.015591 0.011852 5.46267 3.21747 21.51679 0.004410 0.003978 0.024510 0.74771 4.99784 20.43539 0.000987 0.014967 -0.000878 0.78741 3.27535 21.55794 0.007754 -0.014726 -0.008639 4.35294 0.04755 20.43539 0.000987 0.014967 -0.000878 4.39265 8.22564 21.55794 0.007754 -0.014726 -0.008639 1.74252 6.11111 19.80563 -0.017596 0.013993 0.001331 1.65816 2.02873 21.74276 -0.013741 0.014104 -0.003322 5.34775 1.16081 19.80563 -0.017596 0.013993 0.001331 5.26340 6.97903 21.74276 -0.013741 0.014104 -0.003322 2.44642 6.10082 23.06041 0.017796 -0.035925 -0.003444 2.36217 3.18329 18.93034 -0.006543 0.002744 -0.011224 6.05166 1.15053 23.06041 0.017796 -0.035925 -0.003444 5.96740 8.13359 18.93034 -0.006543 0.002744 -0.011224 6.12805 9.63732 23.71620 -0.001109 0.016166 0.023845 0.36768 8.11855 18.82855 0.018052 -0.000341 0.011402 2.52281 4.68703 23.71620 -0.001109 0.016166 0.023845 3.97292 3.16825 18.82855 0.018052 -0.000341 0.011402 ----------------------------------------------------------------------------------- total drift: -0.001440 0.002426 0.000486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3164068351 eV energy without entropy= -505.3164068351 energy(sigma->0) = -505.31640684 d Force = 0.2307979E-02[ 0.181E-02, 0.280E-02] d Energy = 0.2315052E-02-0.707E-05 d Force = 0.3370948E+01[ 0.337E+01, 0.337E+01] d Ewald = 0.3370947E+01 0.441E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002315 1 .order -0.002308 -0.002805 -0.001811 (g-gl).g = 0.116E-01 g.g = 0.119E-01 gl.gl = 0.229E-01 g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho = 0.118E-05 gamma = 0.50653 trial = 0.23620 opt step = 0.66692 (harmonic = 0.66692) maximal distance =0.00670599 next E = -505.318051 (d E = -0.00396) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4029338E-03 (-0.1243062E+00) number of electron 319.9999984 magnetization augmentation part 24.3065578 magnetization free energy = -0.499842667651E+03 energy without entropy= -0.499842667651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2425048E-02 (-0.2792012E-02) number of electron 319.9999984 magnetization augmentation part 24.3054298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.499845092699E+03 energy without entropy= -0.499845092699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1747850E-03 (-0.6753772E-04) number of electron 319.9999984 magnetization augmentation part 24.3054604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 1.0120 1.7927 free energy = -0.499844917914E+03 energy without entropy= -0.499844917914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2541333E-04 (-0.3827690E-04) number of electron 319.9999984 magnetization augmentation part 24.3055868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 2.2952 0.9532 0.9532 free energy = -0.499844892500E+03 energy without entropy= -0.499844892500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5015172E-06 (-0.5699611E-05) number of electron 319.9999984 magnetization augmentation part 24.3055868 magnetization free energy = -0.499844891999E+03 energy without entropy= -0.499844891999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6269 2 -41.6269 3 -44.3916 4 -44.3916 5 -99.8174 6 -96.7317 7 -99.8174 8 -96.7317 9 -79.5319 10 -76.2295 11 -79.5319 12 -76.2295 13 -79.9235 14 -76.2337 15 -79.9235 16 -76.2337 17 -79.1793 18 -76.7898 19 -79.1793 20 -76.7898 21 -79.5294 22 -76.5427 23 -79.5294 24 -76.5427 25 -78.5839 26 -76.9882 27 -78.5839 28 -76.9882 29 -78.0126 30 -77.0137 31 -78.0126 32 -77.0137 33 -77.8114 34 -77.3997 35 -77.8114 36 -77.3997 37 -80.4807 38 -80.4438 39 -80.4807 40 -80.4438 41 -80.5412 42 -80.3783 43 -80.5412 44 -80.3783 45 -81.2261 46 -79.6647 47 -81.2261 48 -79.6647 49 -42.5277 50 -39.9558 51 -42.5277 52 -39.9558 53 -42.2325 54 -39.9788 55 -42.2325 56 -39.9788 57 -41.0298 58 -40.4119 59 -41.0298 60 -40.4119 61 -42.0375 62 -40.2955 63 -42.0375 64 -40.2955 65 -41.7519 66 -40.1915 67 -41.7519 68 -40.1915 69 -40.6348 70 -40.9586 71 -40.6348 72 -40.9586 73 -43.4018 74 -43.9599 75 -43.4018 76 -43.9599 77 -43.8383 78 -43.7717 79 -43.8383 80 -43.7717 81 -43.9708 82 -43.7907 83 -43.9708 84 -43.7907 85 -43.3888 86 -43.8500 87 -43.3888 88 -43.8500 89 -44.9877 90 -42.9925 91 -44.9877 92 -42.9925 93 -45.0603 94 -43.0726 95 -45.0603 96 -43.0726 E-fermi : -2.3489 XC(G=0): -4.1909 alpha+bet : -3.1374 Fermi energy: -2.3488989561 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2913 2.00000 2 -28.2724 2.00000 3 -25.9519 2.00000 4 -25.9352 2.00000 5 -25.4723 2.00000 6 -25.3877 2.00000 7 -25.2841 2.00000 8 -25.2050 2.00000 9 -25.2023 2.00000 10 -25.1977 2.00000 11 -25.1786 2.00000 12 -24.9612 2.00000 13 -24.8448 2.00000 14 -24.7928 2.00000 15 -24.3924 2.00000 16 -24.3872 2.00000 17 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-481.00696 176.73498 609.53643 Hartree 86068.81774 86450.60220-80563.01968 -330.85129 92.34261 357.59380 E(xc) -1471.60132 -1471.12319 -1474.54580 -0.53151 0.20342 1.75855 Local ************************164612.86575 801.79467 -246.27401 -925.91321 n-local -841.51070 -836.40161 -859.13748 -2.87669 -2.27460 2.63944 augment 207.70965 208.53138 219.77461 0.44421 -1.62754 -2.41256 Kinetic 6079.07009 6082.18807 6268.24947 9.60921 -18.62923 -42.67090 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80469 -6.82592 -5.84886 0.13179 -0.10124 0.13186 ------------------------------------------------------------------------------------- Total 6.14723 5.27446 -0.31672 -3.28656 0.37438 0.66342 in kB 5.30631 4.55292 -0.27339 -2.83697 0.32316 0.57266 external pressure = 3.20 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 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0.434E+01 0.344E-03 0.982E-04 -.401E-03 ----------------------------------------------------------------------------------------------- -.609E+02 -.481E+01 0.196E+03 -.767E-12 -.355E-14 0.254E-11 0.609E+02 0.483E+01 -.196E+03 -.951E-02 -.187E-01 -.553E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12455 9.68309 15.16606 -0.002874 -0.002447 0.014119 3.51932 4.73279 15.16606 -0.002874 -0.002447 0.014119 6.74869 9.19311 21.20898 0.026008 0.016015 0.023412 3.14346 4.24282 21.20898 0.026008 0.016015 0.023412 3.16391 8.24106 19.03787 0.033036 -0.097027 0.018630 4.17633 1.28247 12.84155 0.095548 -0.041502 -0.019950 6.76915 3.29076 19.03787 0.033036 -0.097027 0.018630 0.57109 6.23276 12.84155 0.095548 -0.041502 -0.019950 0.81183 2.50556 18.92415 0.026348 -0.028589 -0.025242 6.65787 6.92718 12.21575 -0.023308 0.040941 -0.025969 4.41706 7.45585 18.92415 0.026348 -0.028589 -0.025242 3.05264 1.97689 12.21575 -0.023308 0.040941 -0.025969 3.10078 8.72434 20.53570 -0.012786 0.026542 0.059343 4.49245 -0.00680 12.22657 -0.018899 -0.003071 0.000755 6.70601 3.77405 20.53570 -0.012786 0.026542 0.059343 0.88721 4.94350 12.22657 -0.018899 -0.003071 0.000755 3.15777 9.44189 18.23171 -0.008892 0.079337 -0.080161 3.76504 0.98111 14.32587 -0.031152 0.006937 0.011584 6.76300 4.49160 18.23171 -0.008892 0.079337 -0.080161 0.15981 5.93140 14.32587 -0.031152 0.006937 0.011584 2.00288 7.34869 18.80908 -0.023788 -0.000272 -0.006206 5.37947 2.17621 12.90978 -0.022522 -0.019136 -0.007830 5.60812 2.39839 18.80908 -0.023788 -0.000272 -0.006206 1.77424 7.12651 12.90978 -0.022522 -0.019136 -0.007830 1.01526 0.50992 16.82141 0.000623 0.069319 0.016031 5.77011 8.54667 14.02916 -0.021873 0.017862 -0.024028 4.62050 5.46021 16.82141 0.000623 0.069319 0.016031 2.16487 3.59637 14.02916 -0.021873 0.017862 -0.024028 1.77215 5.03269 16.27051 -0.004532 0.039410 0.081712 5.04003 4.62449 13.89090 0.029326 -0.036942 -0.052553 5.37738 0.08240 16.27051 -0.004532 0.039410 0.081712 1.43479 9.57479 13.89090 0.029326 -0.036942 -0.052553 0.63995 7.84059 15.99460 -0.021528 -0.039701 -0.020843 7.04360 1.91334 14.82497 -0.012509 0.040754 -0.061977 4.24519 2.89030 15.99460 -0.021528 -0.039701 -0.020843 3.43837 6.86364 14.82497 -0.012509 0.040754 -0.061977 1.10095 0.61681 20.73066 0.014771 0.010294 0.008971 1.01376 7.85056 21.95560 -0.015349 -0.013278 0.008881 4.70619 5.56711 20.73066 0.014771 0.010294 0.008971 4.61899 2.90027 21.95560 -0.015349 -0.013278 0.008881 1.56547 5.53412 20.61957 -0.003736 0.035953 0.010920 1.64380 2.99019 21.98315 0.016247 0.007989 0.005533 5.17070 0.58383 20.61957 -0.003736 0.035953 0.010920 5.24904 7.94048 21.98315 0.016247 0.007989 0.005533 2.97213 5.27571 23.08394 0.041642 0.012673 -0.001199 3.20368 3.46872 19.36563 -0.018368 -0.040218 -0.030356 6.57736 0.32542 23.08394 0.041642 0.012673 -0.001199 6.80892 8.41902 19.36563 -0.018368 -0.040218 -0.030356 1.11100 1.47639 16.82748 -0.007637 0.029107 -0.018820 6.16398 7.90041 13.34941 0.001858 -0.003262 0.007752 4.71623 6.42669 16.82748 -0.007637 0.029107 -0.018820 2.55875 2.95011 13.34941 0.001858 -0.003262 0.007752 1.84714 0.13898 17.18350 0.021039 -0.027175 0.021320 5.21788 9.10235 13.37982 0.014058 -0.015496 -0.033792 5.45238 5.08927 17.18350 0.021039 -0.027175 0.021320 1.61265 4.15206 13.37982 0.014058 -0.015496 -0.033792 1.11490 5.25851 15.53928 -0.040978 -0.063786 0.028253 5.89630 5.11376 14.00676 -0.000921 0.004691 0.023053 4.72014 0.30821 15.53928 -0.040978 -0.063786 0.028253 2.29106 0.16346 14.00676 -0.000921 0.004691 0.023053 1.75229 5.80666 16.86434 -0.001445 -0.067226 -0.104636 5.20279 3.81189 13.33877 -0.030468 0.023925 0.013706 5.35752 0.85636 16.86434 -0.001445 -0.067226 -0.104636 1.59755 8.76218 13.33877 -0.030468 0.023925 0.013706 1.59630 7.88941 15.77521 -0.029863 -0.004217 0.021760 6.42380 2.01422 14.01482 0.011371 0.012504 0.033623 5.20153 2.93911 15.77521 -0.029863 -0.004217 0.021760 2.81857 6.96452 14.01482 0.011371 0.012504 0.033623 0.32551 7.13791 15.31884 0.012519 -0.017182 0.054722 0.65550 2.39916 14.56588 0.025941 0.011171 -0.015467 3.93074 2.18761 15.31884 0.012519 -0.017182 0.054722 4.26073 7.34945 14.56588 0.025941 0.011171 -0.015467 0.96755 1.21633 19.92815 -0.008880 0.015225 -0.005677 0.93563 6.95239 21.53731 0.021197 0.020935 0.013161 4.57278 6.16662 19.92815 -0.008880 0.015225 -0.005677 4.54086 2.00209 21.53731 0.021197 0.020935 0.013161 1.90889 0.06477 20.53681 0.007819 -0.014324 0.006844 1.85740 8.16887 21.51798 0.012999 0.006324 0.021660 5.51413 5.01507 20.53681 0.007819 -0.014324 0.006844 5.46263 3.21858 21.51798 0.012999 0.006324 0.021660 0.74754 4.99997 20.43765 -0.013477 0.000709 -0.008411 0.78836 3.27425 21.55547 -0.003244 -0.007240 -0.009900 4.35277 0.04968 20.43765 -0.013477 0.000709 -0.008411 4.39360 8.22455 21.55547 -0.003244 -0.007240 -0.009900 1.74213 6.11247 19.80737 -0.009254 0.021174 -0.017348 1.65946 2.02839 21.74178 -0.015349 0.024602 0.001731 5.34736 1.16217 19.80737 -0.009254 0.021174 -0.017348 5.26469 6.97868 21.74178 -0.015349 0.024602 0.001731 2.44726 6.09944 23.06270 0.011214 -0.026058 -0.004036 2.36155 3.18128 18.93211 0.004225 0.006101 -0.011499 6.05249 1.14914 23.06270 0.011214 -0.026058 -0.004036 5.96678 8.13158 18.93211 0.004225 0.006101 -0.011499 6.13238 9.63611 23.71669 -0.027314 -0.015594 0.061112 0.36851 8.11859 18.82917 0.003156 0.003250 0.017311 2.52714 4.68582 23.71669 -0.027314 -0.015594 0.061112 3.97374 3.16829 18.82917 0.003156 0.003250 0.017311 ----------------------------------------------------------------------------------- total drift: -0.002611 0.001380 0.002126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3180958577 eV energy without entropy= -505.3180958577 energy(sigma->0) = -505.31809586 d Force = 0.1679573E-02[ 0.562E-04, 0.330E-02] d Energy = 0.1689023E-02-0.945E-05 d Force = 0.6156557E+01[ 0.616E+01, 0.615E+01] d Ewald = 0.6156554E+01 0.286E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1937776E-02 (-0.5383932E-01) number of electron 319.9999984 magnetization augmentation part 24.3068191 magnetization free energy = -0.499846830277E+03 energy without entropy= -0.499846830277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9818405E-03 (-0.1122426E-02) number of electron 319.9999984 magnetization augmentation part 24.3070280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 0.9803 free energy = -0.499847812117E+03 energy without entropy= -0.499847812117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6506084E-04 (-0.2517778E-04) number of electron 319.9999984 magnetization augmentation part 24.3064276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 0.9711 1.8710 free energy = -0.499847747056E+03 energy without entropy= -0.499847747056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1038030E-04 (-0.1759075E-04) number of electron 319.9999984 magnetization augmentation part 24.3061969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.1405 0.9703 0.9703 free energy = -0.499847736676E+03 energy without entropy= -0.499847736676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4428002E-06 (-0.2908915E-05) number of electron 319.9999984 magnetization augmentation part 24.3061969 magnetization free energy = -0.499847736233E+03 energy without entropy= -0.499847736233E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6315 2 -41.6315 3 -44.3893 4 -44.3893 5 -99.8154 6 -96.7309 7 -99.8154 8 -96.7309 9 -79.5347 10 -76.2193 11 -79.5347 12 -76.2193 13 -79.9260 14 -76.2396 15 -79.9260 16 -76.2396 17 -79.1686 18 -76.7889 19 -79.1686 20 -76.7889 21 -79.5256 22 -76.5428 23 -79.5256 24 -76.5428 25 -78.5821 26 -76.9866 27 -78.5821 28 -76.9866 29 -78.0134 30 -77.0155 31 -78.0134 32 -77.0155 33 -77.8144 34 -77.4025 35 -77.8144 36 -77.4025 37 -80.4791 38 -80.4449 39 -80.4791 40 -80.4449 41 -80.5410 42 -80.3792 43 -80.5410 44 -80.3792 45 -81.2267 46 -79.6588 47 -81.2267 48 -79.6588 49 -42.5303 50 -39.9509 51 -42.5303 52 -39.9509 53 -42.2287 54 -39.9754 55 -42.2287 56 -39.9754 57 -41.0294 58 -40.4135 59 -41.0294 60 -40.4135 61 -42.0534 62 -40.3019 63 -42.0534 64 -40.3019 65 -41.7561 66 -40.2051 67 -41.7561 68 -40.2051 69 -40.6396 70 -40.9555 71 -40.6396 72 -40.9555 73 -43.4010 74 -43.9633 75 -43.4010 76 -43.9633 77 -43.8338 78 -43.7726 79 -43.8338 80 -43.7726 81 -43.9697 82 -43.7910 83 -43.9697 84 -43.7910 85 -43.3898 86 -43.8513 87 -43.3898 88 -43.8513 89 -44.9928 90 -42.9893 91 -44.9928 92 -42.9893 93 -45.0565 94 -43.0669 95 -45.0565 96 -43.0669 E-fermi : -2.3500 XC(G=0): -4.1936 alpha+bet : -3.1374 Fermi energy: -2.3500267913 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2879 2.00000 2 -28.2689 2.00000 3 -25.9527 2.00000 4 -25.9360 2.00000 5 -25.4726 2.00000 6 -25.3879 2.00000 7 -25.2831 2.00000 8 -25.2047 2.00000 9 -25.2011 2.00000 10 -25.1987 2.00000 11 -25.1773 2.00000 12 -24.9618 2.00000 13 -24.8440 2.00000 14 -24.7928 2.00000 15 -24.3869 2.00000 16 -24.3808 2.00000 17 -24.1485 2.00000 18 -24.1084 2.00000 19 -24.0919 2.00000 20 -24.0870 2.00000 21 -23.8754 2.00000 22 -23.7801 2.00000 23 -23.3252 2.00000 24 -23.3052 2.00000 25 -22.7997 2.00000 26 -22.7787 2.00000 27 -22.4888 2.00000 28 -22.4508 2.00000 29 -22.0387 2.00000 30 -22.0258 2.00000 31 -21.8071 2.00000 32 -21.7413 2.00000 33 -21.6419 2.00000 34 -21.5932 2.00000 35 -21.1463 2.00000 36 -20.9676 2.00000 37 -20.9255 2.00000 38 -20.8260 2.00000 39 -20.7765 2.00000 40 -20.7174 2.00000 41 -14.5549 2.00000 42 -14.1948 2.00000 43 -13.7799 2.00000 44 -13.7353 2.00000 45 -13.6025 2.00000 46 -13.5275 2.00000 47 -13.2671 2.00000 48 -12.9388 2.00000 49 -12.7083 2.00000 50 -12.6779 2.00000 51 -12.6302 2.00000 52 -12.5208 2.00000 53 -12.3938 2.00000 54 -12.3578 2.00000 55 -11.7155 2.00000 56 -11.6833 2.00000 57 -11.6012 2.00000 58 -11.5066 2.00000 59 -11.4768 2.00000 60 -11.4165 2.00000 61 -11.3249 2.00000 62 -10.9682 2.00000 63 -10.8954 2.00000 64 -10.8876 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0.404E+02 -.220E+02 -.243E+01 -.630E+01 0.238E+01 0.433E+01 0.151E-03 -.256E-04 -.830E-04 ----------------------------------------------------------------------------------------------- -.613E+02 -.492E+01 0.195E+03 -.711E-13 -.401E-12 0.280E-11 0.613E+02 0.491E+01 -.195E+03 -.721E-02 0.778E-02 0.168E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12449 9.68326 15.16529 -0.004949 -0.002864 0.013809 3.51925 4.73297 15.16529 -0.004949 -0.002864 0.013809 6.74875 9.19324 21.20910 0.027843 0.015100 0.017226 3.14351 4.24295 21.20910 0.027843 0.015100 0.017226 3.16477 8.24165 19.03841 0.013495 -0.044250 -0.024157 4.17692 1.28109 12.84175 0.044608 -0.005344 -0.032458 6.77000 3.29135 19.03841 0.013495 -0.044250 -0.024157 0.57169 6.23138 12.84175 0.044608 -0.005344 -0.032458 0.81203 2.50578 18.92412 0.032859 -0.029167 -0.011354 6.65866 6.92620 12.21453 -0.008759 0.025007 -0.013186 4.41727 7.45608 18.92412 0.032859 -0.029167 -0.011354 3.05343 1.97590 12.21453 -0.008759 0.025007 -0.013186 3.10050 8.72603 20.53607 0.001785 0.021218 0.054274 4.49209 -0.00884 12.22787 -0.013527 -0.005030 -0.004967 6.70573 3.77574 20.53607 0.001785 0.021218 0.054274 0.88685 4.94146 12.22787 -0.013527 -0.005030 -0.004967 3.15765 9.44220 18.23042 0.002073 0.051881 -0.048012 3.76394 0.98149 14.32590 -0.020986 -0.000612 0.012626 6.76288 4.49191 18.23042 0.002073 0.051881 -0.048012 0.15870 5.93179 14.32590 -0.020986 -0.000612 0.012626 2.00347 7.35055 18.80926 -0.041242 -0.024977 0.001188 5.37901 2.17548 12.90925 -0.004706 -0.024599 -0.002513 5.60870 2.40026 18.80926 -0.041242 -0.024977 0.001188 1.77378 7.12578 12.90925 -0.004706 -0.024599 -0.002513 1.01353 0.51006 16.82209 -0.008778 0.044394 0.008164 5.76994 8.54635 14.02837 -0.010385 0.004221 -0.029612 4.61876 5.46036 16.82209 -0.008778 0.044394 0.008164 2.16471 3.59605 14.02837 -0.010385 0.004221 -0.029612 1.77197 5.03199 16.27082 -0.006579 -0.005806 0.026219 5.04048 4.62418 13.88979 0.008580 -0.028106 -0.034505 5.37720 0.08169 16.27082 -0.006579 -0.005806 0.026219 1.43525 9.57447 13.88979 0.008580 -0.028106 -0.034505 0.63766 7.84050 15.99540 -0.016250 -0.028457 -0.014032 7.04473 1.91520 14.82422 0.009789 0.035713 -0.040366 4.24290 2.89021 15.99540 -0.016250 -0.028457 -0.014032 3.43949 6.86550 14.82422 0.009789 0.035713 -0.040366 1.10065 0.61653 20.73112 0.017374 0.015375 0.008806 1.01403 7.85088 21.95670 -0.010454 -0.004064 0.007061 4.70589 5.56683 20.73112 0.017374 0.015375 0.008806 4.61927 2.90058 21.95670 -0.010454 -0.004064 0.007061 1.56614 5.53443 20.61988 -0.008604 0.039024 0.014607 1.64435 2.99034 21.98225 0.010487 0.004716 0.003349 5.17138 0.58414 20.61988 -0.008604 0.039024 0.014607 5.24958 7.94064 21.98225 0.010487 0.004716 0.003349 2.97352 5.27543 23.08435 0.039596 -0.014310 0.013705 3.20345 3.46852 19.36523 -0.007317 -0.032123 -0.010661 6.57876 0.32514 23.08435 0.039596 -0.014310 0.013705 6.80868 8.41882 19.36523 -0.007317 -0.032123 -0.010661 1.11035 1.47606 16.82244 0.002525 0.046371 -0.012993 6.16465 7.89979 13.34885 -0.000068 -0.000322 0.013779 4.71559 6.42635 16.82244 0.002525 0.046371 -0.012993 2.55941 2.94949 13.34885 -0.000068 -0.000322 0.013779 1.84468 0.13819 17.18509 0.022811 -0.017448 0.021403 5.21816 9.10116 13.37773 0.009850 -0.009874 -0.032175 5.44992 5.08849 17.18509 0.022811 -0.017448 0.021403 1.61293 4.15086 13.37773 0.009850 -0.009874 -0.032175 1.11470 5.25665 15.53910 -0.039790 -0.064511 0.032995 5.89642 5.11355 14.00669 0.006653 0.004800 0.019550 4.71993 0.30636 15.53910 -0.039790 -0.064511 0.032995 2.29118 0.16325 14.00669 0.006653 0.004800 0.019550 1.75146 5.80584 16.86250 -0.001133 -0.016629 -0.059901 5.20250 3.81155 13.33825 -0.023704 0.014937 0.004955 5.35670 0.85555 16.86250 -0.001133 -0.016629 -0.059901 1.59727 8.76184 13.33825 -0.023704 0.014937 0.004955 1.59419 7.89042 15.77733 -0.030076 -0.007462 0.020365 6.42453 2.01592 14.01579 -0.001828 0.013577 0.012164 5.19942 2.94012 15.77733 -0.030076 -0.007462 0.020365 2.81930 6.96621 14.01579 -0.001828 0.013577 0.012164 0.32401 7.13812 15.31957 0.012377 -0.024994 0.046483 0.65673 2.40082 14.56394 0.019480 0.008153 -0.012582 3.92925 2.18783 15.31957 0.012377 -0.024994 0.046483 4.26197 7.35112 14.56394 0.019480 0.008153 -0.012582 0.96743 1.21696 19.92919 -0.005805 0.007805 -0.006715 0.93624 6.95317 21.53791 0.019732 0.012426 0.011829 4.57267 6.16726 19.92919 -0.005805 0.007805 -0.006715 4.54147 2.00287 21.53791 0.019732 0.012426 0.011829 1.90924 0.06481 20.53807 0.002645 -0.010203 0.002256 1.85753 8.16963 21.51898 0.009743 0.005069 0.024730 5.51448 5.01510 20.53807 0.002645 -0.010203 0.002256 5.46277 3.21934 21.51898 0.009743 0.005069 0.024730 0.74726 5.00130 20.43895 -0.011137 0.000240 -0.009905 0.78892 3.27348 21.55383 -0.003817 -0.000823 -0.006045 4.35250 0.05101 20.43895 -0.011137 0.000240 -0.009905 4.39415 8.22378 21.55383 -0.003817 -0.000823 -0.006045 1.74177 6.11357 19.80823 -0.006229 0.020796 -0.023122 1.66007 2.02848 21.74120 -0.012561 0.021961 0.004307 5.34701 1.16328 19.80823 -0.006229 0.020796 -0.023122 5.26531 6.97877 21.74120 -0.012561 0.021961 0.004307 2.44792 6.09825 23.06408 0.002388 -0.009486 -0.005991 2.36121 3.18011 18.93307 0.001461 0.002617 -0.022001 6.05315 1.14796 23.06408 0.002388 -0.009486 -0.005991 5.96645 8.13040 18.93307 0.001461 0.002617 -0.022001 6.13473 9.63517 23.71774 -0.017779 -0.005375 0.048821 0.36906 8.11865 18.82977 -0.001692 0.001435 0.012582 2.52949 4.68487 23.71774 -0.017779 -0.005375 0.048821 3.97429 3.16835 18.82977 -0.001692 0.001435 0.012582 ----------------------------------------------------------------------------------- total drift: 0.001513 -0.002057 0.000433 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3207746693 eV energy without entropy= -505.3207746693 energy(sigma->0) = -505.32077467 d Force = 0.2685585E-02[ 0.211E-02, 0.326E-02] d Energy = 0.2678812E-02 0.677E-05 d Force = 0.9788553E+01[ 0.979E+01, 0.978E+01] d Ewald = 0.9788552E+01 0.789E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002679 1 .order -0.002686 -0.003257 -0.002115 (g-gl).g = 0.124E-01 g.g = 0.126E-01 gl.gl = 0.119E-01 g(Force) = 0.126E-01 g(Stress)= 0.000E+00 ortho = 0.130E-03 gamma = 1.04834 trial = 0.25493 opt step = 0.72706 (harmonic = 0.72706) maximal distance =0.00670604 next E = -505.322740 (d E = -0.00464) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7870463E-03 (-0.1846574E+00) number of electron 319.9999984 magnetization augmentation part 24.3086771 magnetization free energy = -0.499846949630E+03 energy without entropy= -0.499846949630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3346014E-02 (-0.3831534E-02) number of electron 319.9999984 magnetization augmentation part 24.3092115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 0.9777 free energy = -0.499850295644E+03 energy without entropy= -0.499850295644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2314526E-03 (-0.8628448E-04) number of electron 319.9999984 magnetization augmentation part 24.3079808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 0.9719 1.8685 free energy = -0.499850064191E+03 energy without entropy= -0.499850064191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4152372E-04 (-0.6111070E-04) number of electron 319.9999984 magnetization augmentation part 24.3074933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.1439 0.9652 0.9652 free energy = -0.499850022668E+03 energy without entropy= -0.499850022668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1259985E-05 (-0.1006783E-04) number of electron 319.9999984 magnetization augmentation part 24.3077346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 2.3898 1.1096 1.1096 0.7916 free energy = -0.499850021408E+03 energy without entropy= -0.499850021408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2526096E-05 (-0.2386171E-05) number of electron 319.9999984 magnetization augmentation part 24.3077346 magnetization free energy = -0.499850023934E+03 energy without entropy= -0.499850023934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.3870 4 -44.3870 5 -99.8117 6 -96.7279 7 -99.8117 8 -96.7279 9 -79.5413 10 -76.1997 11 -79.5413 12 -76.1997 13 -79.9325 14 -76.2491 15 -79.9325 16 -76.2491 17 -79.1507 18 -76.7870 19 -79.1507 20 -76.7870 21 -79.5190 22 -76.5410 23 -79.5190 24 -76.5410 25 -78.5798 26 -76.9823 27 -78.5798 28 -76.9823 29 -78.0148 30 -77.0171 31 -78.0148 32 -77.0171 33 -77.8204 34 -77.4059 35 -77.8204 36 -77.4059 37 -80.4783 38 -80.4488 39 -80.4783 40 -80.4488 41 -80.5427 42 -80.3824 43 -80.5427 44 -80.3824 45 -81.2298 46 -79.6499 47 -81.2298 48 -79.6499 49 -42.5355 50 -39.9401 51 -42.5355 52 -39.9401 53 -42.2232 54 -39.9673 55 -42.2232 56 -39.9673 57 -41.0277 58 -40.4152 59 -41.0277 60 -40.4152 61 -42.0844 62 -40.3126 63 -42.0844 64 -40.3126 65 -41.7646 66 -40.2300 67 -41.7646 68 -40.2300 69 -40.6484 70 -40.9482 71 -40.6484 72 -40.9482 73 -43.4019 74 -43.9717 75 -43.4019 76 -43.9717 77 -43.8280 78 -43.7758 79 -43.8280 80 -43.7758 81 -43.9699 82 -43.7932 83 -43.9699 84 -43.7932 85 -43.3938 86 -43.8555 87 -43.3938 88 -43.8555 89 -45.0039 90 -42.9863 91 -45.0039 92 -42.9863 93 -45.0506 94 -43.0592 95 -45.0506 96 -43.0592 E-fermi : -2.3508 XC(G=0): -4.1951 alpha+bet : -3.1374 Fermi energy: -2.3508469103 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2828 2.00000 2 -28.2638 2.00000 3 -25.9558 2.00000 4 -25.9391 2.00000 5 -25.4751 2.00000 6 -25.3905 2.00000 7 -25.2833 2.00000 8 -25.2063 2.00000 9 -25.2025 2.00000 10 -25.1972 2.00000 11 -25.1734 2.00000 12 -24.9647 2.00000 13 -24.8445 2.00000 14 -24.7948 2.00000 15 -24.3792 2.00000 16 -24.3712 2.00000 17 -24.1503 2.00000 18 -24.1131 2.00000 19 -24.0799 2.00000 20 -24.0698 2.00000 21 -23.8752 2.00000 22 -23.7833 2.00000 23 -23.3232 2.00000 24 -23.3029 2.00000 25 -22.8091 2.00000 26 -22.7889 2.00000 27 -22.4974 2.00000 28 -22.4598 2.00000 29 -22.0457 2.00000 30 -22.0322 2.00000 31 -21.8020 2.00000 32 -21.7446 2.00000 33 -21.6433 2.00000 34 -21.5923 2.00000 35 -21.1390 2.00000 36 -20.9717 2.00000 37 -20.9252 2.00000 38 -20.8109 2.00000 39 -20.7725 2.00000 40 -20.7183 2.00000 41 -14.5547 2.00000 42 -14.1941 2.00000 43 -13.7800 2.00000 44 -13.7352 2.00000 45 -13.6033 2.00000 46 -13.5290 2.00000 47 -13.2708 2.00000 48 -12.9373 2.00000 49 -12.7109 2.00000 50 -12.6821 2.00000 51 -12.6331 2.00000 52 -12.5228 2.00000 53 -12.3945 2.00000 54 -12.3582 2.00000 55 -11.7174 2.00000 56 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-2.9508 2.00000 158 -2.8607 2.00000 159 -2.6267 2.00000 160 -2.6216 2.00000 161 -1.1038 0.00000 162 0.2055 0.00000 163 0.3680 0.00000 164 0.8104 0.00000 165 1.3795 0.00000 166 1.5343 0.00000 167 2.0272 0.00000 168 2.1406 0.00000 169 2.2518 0.00000 170 2.2723 0.00000 171 2.3628 0.00000 172 2.5364 0.00000 173 2.6583 0.00000 174 2.7327 0.00000 175 2.9095 0.00000 176 2.9880 0.00000 177 3.0833 0.00000 178 3.1168 0.00000 179 3.1737 0.00000 180 3.3027 0.00000 181 3.3302 0.00000 182 3.3983 0.00000 183 3.4692 0.00000 184 3.5902 0.00000 185 3.6125 0.00000 186 3.7913 0.00000 187 3.8241 0.00000 188 3.8994 0.00000 189 3.9355 0.00000 190 4.0496 0.00000 191 4.0563 0.00000 192 4.1474 0.00000 193 4.1797 0.00000 194 4.2582 0.00000 195 4.4252 0.00000 196 4.4408 0.00000 197 4.4653 0.00000 198 4.5733 0.00000 199 4.6494 0.00000 200 4.8545 0.00000 201 4.9531 0.00000 202 5.0713 0.00000 203 5.0790 0.00000 204 5.1394 0.00000 205 5.1864 0.00000 206 5.2615 0.00000 207 5.3227 0.00000 208 5.3450 0.00000 209 5.4323 0.00000 210 5.4832 0.00000 211 5.5537 0.00000 212 5.5794 0.00000 213 5.5980 0.00000 214 5.6757 0.00000 215 5.6867 0.00000 216 5.7905 0.00000 217 5.8704 0.00000 218 5.9090 0.00000 219 5.9636 0.00000 220 5.9761 0.00000 221 6.0292 0.00000 222 6.0387 0.00000 223 6.1125 0.00000 224 6.1200 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2758 2.00000 2 -28.2663 2.00000 3 -25.9508 2.00000 4 -25.9424 2.00000 5 -25.4604 2.00000 6 -25.4204 2.00000 7 -25.2616 2.00000 8 -25.2243 2.00000 9 -25.1907 2.00000 10 -25.1787 2.00000 11 -25.1522 2.00000 12 -25.0342 2.00000 13 -24.8387 2.00000 14 -24.8137 2.00000 15 -24.4392 2.00000 16 -24.4263 2.00000 17 -24.1793 2.00000 18 -24.1627 2.00000 19 -23.9651 2.00000 20 -23.9425 2.00000 21 -23.8563 2.00000 22 -23.7896 2.00000 23 -23.3192 2.00000 24 -23.3089 2.00000 25 -22.8044 2.00000 26 -22.7942 2.00000 27 -22.4864 2.00000 28 -22.4676 2.00000 29 -22.0722 2.00000 30 -22.0638 2.00000 31 -21.7894 2.00000 32 -21.7095 2.00000 33 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-.367E-04 0.183E-03 0.358E+02 0.479E+02 -.244E+03 -.394E+02 -.531E+02 0.249E+03 0.363E+01 0.528E+01 -.546E+01 -.990E-05 -.159E-03 0.709E-03 -.342E+02 0.196E+02 -.211E+01 0.405E+02 -.220E+02 -.222E+01 -.631E+01 0.237E+01 0.431E+01 0.170E-03 -.367E-04 0.183E-03 ----------------------------------------------------------------------------------------------- -.619E+02 -.509E+01 0.195E+03 -.107E-12 -.213E-12 0.328E-11 0.619E+02 0.508E+01 -.195E+03 -.124E-01 0.159E-01 0.437E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12437 9.68359 15.16386 -0.008980 -0.004081 0.011909 3.51914 4.73330 15.16386 -0.008980 -0.004081 0.011909 6.74884 9.19349 21.20931 0.031347 0.013284 0.006391 3.14361 4.24320 21.20931 0.031347 0.013284 0.006391 3.16636 8.24274 19.03941 -0.023340 0.054461 -0.104103 4.17801 1.27853 12.84211 -0.050393 0.061555 -0.057014 6.77159 3.29245 19.03941 -0.023340 0.054461 -0.104103 0.57278 6.22883 12.84211 -0.050393 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0.040878 3.20301 3.46815 19.36449 0.013175 -0.018278 0.025339 6.58133 0.32461 23.08510 0.035790 -0.063758 0.040878 6.80825 8.41845 19.36449 0.013175 -0.018278 0.025339 1.10916 1.47543 16.81311 0.021198 0.073885 -0.003009 6.16587 7.89864 13.34782 -0.003429 0.004681 0.024473 4.71439 6.42573 16.81311 0.021198 0.073885 -0.003009 2.56064 2.94835 13.34782 -0.003429 0.004681 0.024473 1.84013 0.13675 17.18803 0.026081 0.000719 0.020880 5.21868 9.09894 13.37385 0.002133 0.000328 -0.029159 5.44536 5.08704 17.18803 0.026081 0.000719 0.020880 1.61345 4.14865 13.37385 0.002133 0.000328 -0.029159 1.11433 5.25322 15.53876 -0.037885 -0.065949 0.041246 5.89664 5.11316 14.00656 0.020988 0.005007 0.012847 4.71956 0.30293 15.53876 -0.037885 -0.065949 0.041246 2.29141 0.16287 14.00656 0.020988 0.005007 0.012847 1.74994 5.80432 16.85911 -0.000770 0.078106 0.022783 5.20198 3.81092 13.33727 -0.011120 -0.002180 -0.011614 5.35518 0.85403 16.85911 -0.000770 0.078106 0.022783 1.59675 8.76121 13.33727 -0.011120 -0.002180 -0.011614 1.59029 7.89230 15.78125 -0.031019 -0.013679 0.017574 6.42588 2.01906 14.01759 -0.027263 0.015645 -0.028884 5.19552 2.94200 15.78125 -0.031019 -0.013679 0.017574 2.82065 6.96935 14.01759 -0.027263 0.015645 -0.028884 0.32125 7.13852 15.32094 0.012058 -0.039961 0.030656 0.65901 2.40390 14.56035 0.008442 0.003023 -0.007687 3.92649 2.18823 15.32094 0.012058 -0.039961 0.030656 4.26424 7.35420 14.56035 0.008442 0.003023 -0.007687 0.96721 1.21813 19.93111 0.000004 -0.006133 -0.008588 0.93736 6.95461 21.53902 0.017151 -0.003069 0.009624 4.57245 6.16843 19.93111 0.000004 -0.006133 -0.008588 4.54260 2.00431 21.53902 0.017151 -0.003069 0.009624 1.90990 0.06487 20.54041 -0.006850 -0.002737 -0.006220 1.85779 8.17105 21.52084 0.003721 0.002550 0.030614 5.51513 5.01517 20.54041 -0.006850 -0.002737 -0.006220 5.46302 3.22076 21.52084 0.003721 0.002550 0.030614 0.74676 5.00377 20.44136 -0.006546 -0.000714 -0.012585 0.78994 3.27206 21.55077 -0.004616 0.010889 0.001241 4.35199 0.05347 20.44136 -0.006546 -0.000714 -0.012585 4.39517 8.22235 21.55077 -0.004616 0.010889 0.001241 1.74111 6.11562 19.80984 -0.000532 0.020085 -0.033819 1.66121 2.02864 21.74012 -0.007279 0.017133 0.009236 5.34635 1.16532 19.80984 -0.000532 0.020085 -0.033819 5.26645 6.97894 21.74012 -0.007279 0.017133 0.009236 2.44913 6.09607 23.06662 -0.013557 0.020493 -0.009416 2.36060 3.17794 18.93485 -0.003352 -0.003987 -0.041436 6.05437 1.14577 23.06662 -0.013557 0.020493 -0.009416 5.96583 8.12823 18.93485 -0.003352 -0.003987 -0.041436 6.13908 9.63342 23.71970 0.000062 0.013667 0.025944 0.37008 8.11877 18.83089 -0.010479 -0.002189 0.003685 2.53385 4.68312 23.71970 0.000062 0.013667 0.025944 3.97531 3.16847 18.83089 -0.010479 -0.002189 0.003685 ----------------------------------------------------------------------------------- total drift: 0.000820 0.005178 0.000966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3227237102 eV energy without entropy= -505.3227237102 energy(sigma->0) = -505.32272371 d Force = 0.1953076E-02[-0.102E-04, 0.392E-02] d Energy = 0.1949041E-02 0.404E-05 d Force = 0.1816169E+02[ 0.182E+02, 0.181E+02] d Ewald = 0.1816168E+02 0.607E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1550438E-02 (-0.1110080E+00) number of electron 319.9999985 magnetization augmentation part 24.3043392 magnetization free energy = -0.499851571845E+03 energy without entropy= -0.499851571845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2181191E-02 (-0.2474638E-02) number of electron 319.9999985 magnetization augmentation part 24.3058892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 1.0084 free energy = -0.499853753036E+03 energy without entropy= -0.499853753036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1646010E-03 (-0.4974918E-04) number of electron 319.9999985 magnetization augmentation part 24.3043417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 1.0085 1.8732 free energy = -0.499853588435E+03 energy without entropy= -0.499853588435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2746779E-04 (-0.3560545E-04) number of electron 319.9999985 magnetization augmentation part 24.3038589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.2509 0.9233 0.9233 free energy = -0.499853560967E+03 energy without entropy= -0.499853560967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2789769E-05 (-0.5609012E-05) number of electron 319.9999985 magnetization augmentation part 24.3038589 magnetization free energy = -0.499853563757E+03 energy without entropy= -0.499853563757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6466 2 -41.6466 3 -44.3809 4 -44.3809 5 -99.8165 6 -96.7298 7 -99.8165 8 -96.7298 9 -79.5420 10 -76.2078 11 -79.5420 12 -76.2078 13 -79.9247 14 -76.2491 15 -79.9247 16 -76.2491 17 -79.1691 18 -76.7796 19 -79.1691 20 -76.7796 21 -79.5191 22 -76.5463 23 -79.5191 24 -76.5463 25 -78.5800 26 -76.9827 27 -78.5800 28 -76.9827 29 -78.0209 30 -77.0192 31 -78.0209 32 -77.0192 33 -77.8262 34 -77.4086 35 -77.8262 36 -77.4086 37 -80.4717 38 -80.4434 39 -80.4717 40 -80.4434 41 -80.5354 42 -80.3759 43 -80.5354 44 -80.3759 45 -81.2249 46 -79.6415 47 -81.2249 48 -79.6415 49 -42.5243 50 -39.9512 51 -42.5243 52 -39.9512 53 -42.2157 54 -39.9598 55 -42.2157 56 -39.9598 57 -41.0397 58 -40.4057 59 -41.0397 60 -40.4057 61 -42.0708 62 -40.3213 63 -42.0708 64 -40.3213 65 -41.7799 66 -40.2355 67 -41.7799 68 -40.2355 69 -40.6557 70 -40.9504 71 -40.6557 72 -40.9504 73 -43.3977 74 -43.9680 75 -43.3977 76 -43.9680 77 -43.8194 78 -43.7723 79 -43.8194 80 -43.7723 81 -43.9578 82 -43.7835 83 -43.9578 84 -43.7835 85 -43.3844 86 -43.8541 87 -43.3844 88 -43.8541 89 -44.9864 90 -42.9746 91 -44.9864 92 -42.9746 93 -45.0487 94 -43.0550 95 -45.0487 96 -43.0550 E-fermi : -2.3532 XC(G=0): -4.2071 alpha+bet : -3.1374 Fermi energy: -2.3532299849 k-point 1 : 0.0000 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5.0615 0.00000 203 5.0714 0.00000 204 5.1259 0.00000 205 5.1756 0.00000 206 5.2501 0.00000 207 5.2946 0.00000 208 5.3403 0.00000 209 5.4279 0.00000 210 5.4747 0.00000 211 5.5455 0.00000 212 5.5778 0.00000 213 5.5903 0.00000 214 5.6683 0.00000 215 5.6858 0.00000 216 5.7888 0.00000 217 5.8665 0.00000 218 5.9030 0.00000 219 5.9639 0.00000 220 5.9703 0.00000 221 6.0211 0.00000 222 6.0327 0.00000 223 6.1068 0.00000 224 6.1171 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2659 2.00000 2 -28.2563 2.00000 3 -25.9425 2.00000 4 -25.9340 2.00000 5 -25.4548 2.00000 6 -25.4141 2.00000 7 -25.2560 2.00000 8 -25.2185 2.00000 9 -25.1916 2.00000 10 -25.1797 2.00000 11 -25.1454 2.00000 12 -25.0273 2.00000 13 -24.8322 2.00000 14 -24.8073 2.00000 15 -24.4316 2.00000 16 -24.4198 2.00000 17 -24.1861 2.00000 18 -24.1695 2.00000 19 -23.9566 2.00000 20 -23.9322 2.00000 21 -23.8444 2.00000 22 -23.7750 2.00000 23 -23.3115 2.00000 24 -23.3012 2.00000 25 -22.8075 2.00000 26 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----------------------------------------------------------------------------------- total drift: 0.000333 0.002501 -0.003552 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3255173576 eV energy without entropy= -505.3255173576 energy(sigma->0) = -505.32551736 d Force = 0.2786984E-02[ 0.166E-02, 0.391E-02] d Energy = 0.2793647E-02-0.666E-05 d Force = 0.2136427E+02[ 0.214E+02, 0.214E+02] d Ewald = 0.2136428E+02-0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002794 1 .order -0.002787 -0.003910 -0.001664 (g-gl).g = 0.115E-01 g.g = 0.112E-01 gl.gl = 0.126E-01 g(Force) = 0.112E-01 g(Stress)= 0.000E+00 ortho =-0.216E-04 gamma = 0.91350 trial = 0.34936 opt step = 0.60822 (harmonic = 0.60822) maximal distance =0.00512757 next E = -505.326127 (d E = -0.00340) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6761825E-04 (-0.6094902E-01) number of electron 319.9999986 magnetization augmentation part 24.3015200 magnetization free energy = -0.499853628586E+03 energy without entropy= -0.499853628586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1211019E-02 (-0.1371407E-02) number of electron 319.9999986 magnetization augmentation part 24.3027111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 1.0082 free energy = -0.499854839605E+03 energy without entropy= -0.499854839605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8932831E-04 (-0.2727304E-04) number of electron 319.9999986 magnetization augmentation part 24.3015856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 1.0036 1.8793 free energy = -0.499854750277E+03 energy without entropy= -0.499854750277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1360719E-04 (-0.1996860E-04) number of electron 319.9999986 magnetization augmentation part 24.3012329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.2504 0.9203 0.9203 free energy = -0.499854736669E+03 energy without entropy= -0.499854736669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1592402E-05 (-0.3208118E-05) number of electron 319.9999986 magnetization augmentation part 24.3012329 magnetization free energy = -0.499854738262E+03 energy without entropy= -0.499854738262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6531 2 -41.6531 3 -44.3746 4 -44.3746 5 -99.8187 6 -96.7324 7 -99.8187 8 -96.7324 9 -79.5421 10 -76.2145 11 -79.5421 12 -76.2145 13 -79.9184 14 -76.2514 15 -79.9184 16 -76.2514 17 -79.1822 18 -76.7756 19 -79.1822 20 -76.7756 21 -79.5176 22 -76.5502 23 -79.5176 24 -76.5502 25 -78.5815 26 -76.9839 27 -78.5815 28 -76.9839 29 -78.0269 30 -77.0211 31 -78.0269 32 -77.0211 33 -77.8325 34 -77.4102 35 -77.8325 36 -77.4102 37 -80.4659 38 -80.4385 39 -80.4659 40 -80.4385 41 -80.5288 42 -80.3691 43 -80.5288 44 -80.3691 45 -81.2200 46 -79.6344 47 -81.2200 48 -79.6344 49 -42.5169 50 -39.9607 51 -42.5169 52 -39.9607 53 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0.153E-03 -.872E-04 -.143E-02 ----------------------------------------------------------------------------------------------- -.627E+02 -.372E+01 0.195E+03 0.108E-11 -.728E-12 0.174E-12 0.627E+02 0.374E+01 -.195E+03 -.380E-02 -.224E-01 -.173E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12397 9.68386 15.16252 -0.010705 -0.004307 -0.001789 3.51873 4.73357 15.16252 -0.010705 -0.004307 -0.001789 6.74988 9.19417 21.20974 0.024384 0.008951 -0.000989 3.14464 4.24388 21.20974 0.024384 0.008951 -0.000989 3.16754 8.24563 19.03754 -0.032457 -0.093652 0.031027 4.17782 1.27733 12.84086 -0.014501 -0.041071 0.019559 6.77277 3.29533 19.03754 -0.032457 -0.093652 0.031027 0.57259 6.22763 12.84086 -0.014501 -0.041071 0.019559 0.81415 2.50581 18.92441 -0.045716 0.038784 0.017357 6.66233 6.92212 12.20988 -0.041719 0.025006 -0.032882 4.41939 7.45611 18.92441 -0.045716 0.038784 0.017357 3.05709 1.97182 12.20988 -0.041719 0.025006 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13.34731 0.001210 -0.004154 0.018188 4.71361 6.42716 16.80204 0.029239 -0.005793 0.009198 2.56198 2.94714 13.34731 0.001210 -0.004154 0.018188 1.83553 0.13506 17.19211 -0.036469 0.052507 -0.012912 5.21935 9.09635 13.36843 -0.006058 0.013604 -0.025722 5.44076 5.08536 17.19211 -0.036469 0.052507 -0.012912 1.61412 4.14605 13.36843 -0.006058 0.013604 -0.025722 1.11277 5.24725 15.53957 -0.071066 -0.057563 -0.005061 5.89752 5.11285 14.00678 -0.006384 -0.020493 0.001844 4.71801 0.29695 15.53957 -0.071066 -0.057563 -0.005061 2.29228 0.16256 14.00678 -0.006384 -0.020493 0.001844 1.74812 5.80483 16.85578 0.008538 -0.026607 -0.041917 5.20105 3.81011 13.33578 0.003763 -0.019002 -0.027191 5.35336 0.85454 16.85578 0.008538 -0.026607 -0.041917 1.59581 8.76041 13.33578 0.003763 -0.019002 -0.027191 1.58479 7.89411 15.78638 0.006197 -0.016475 0.004646 6.42667 2.02322 14.01885 -0.020575 0.010889 -0.031573 5.19002 2.94381 15.78638 0.006197 -0.016475 0.004646 2.82143 6.97351 14.01885 -0.020575 0.010889 -0.031573 0.31836 7.13782 15.32344 0.004819 -0.064926 -0.001671 0.66194 2.40761 14.55590 0.035344 0.020587 -0.016821 3.92359 2.18753 15.32344 0.004819 -0.064926 -0.001671 4.26717 7.35791 14.55590 0.035344 0.020587 -0.016821 0.96695 1.21933 19.93312 0.004979 -0.015627 -0.008474 0.93919 6.95621 21.54062 0.013593 -0.014884 0.007601 4.57219 6.16962 19.93312 0.004979 -0.015627 -0.008474 4.54442 2.00592 21.54062 0.013593 -0.014884 0.007601 1.91046 0.06487 20.54297 -0.005748 0.000378 -0.010828 1.85820 8.17279 21.52392 0.009102 0.005521 0.029645 5.51570 5.01517 20.54297 -0.005748 0.000378 -0.010828 5.46343 3.22250 21.52392 0.009102 0.005521 0.029645 0.74597 5.00664 20.44383 0.013464 0.005201 -0.002184 0.79100 3.27070 21.54721 -0.001464 0.023136 0.008200 4.35120 0.05635 20.44383 0.013464 0.005201 -0.002184 4.39624 8.22099 21.54721 -0.001464 0.023136 0.008200 1.74032 6.11862 19.81073 0.004513 0.007977 -0.015279 1.66234 2.02934 21.73912 0.000872 -0.009658 0.008932 5.34556 1.16832 19.81073 0.004513 0.007977 -0.015279 5.26758 6.97964 21.73912 0.000872 -0.009658 0.008932 2.45016 6.09409 23.06933 0.042100 -0.056654 -0.011761 2.35977 3.17527 18.93572 0.022155 0.002720 -0.035200 6.05540 1.14380 23.06933 0.042100 -0.056654 -0.011761 5.96501 8.12556 18.93572 0.022155 0.002720 -0.035200 6.14421 9.63176 23.72275 -0.005068 -0.004206 0.036187 0.37097 8.11885 18.83230 -0.006743 -0.009958 -0.008949 2.53897 4.68146 23.72275 -0.005068 -0.004206 0.036187 3.97620 3.16855 18.83230 -0.006743 -0.009958 -0.008949 ----------------------------------------------------------------------------------- total drift: -0.000109 0.001149 -0.002815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3261289586 eV energy without entropy= -505.3261289586 energy(sigma->0) = -505.32612896 d Force = 0.6155745E-03[-0.187E-05, 0.123E-02] d Energy = 0.6116009E-03 0.397E-05 d Force = 0.1583328E+02[ 0.158E+02, 0.158E+02] d Ewald = 0.1583328E+02-0.375E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2136404E-02 (-0.1093421E+00) number of electron 319.9999988 magnetization augmentation part 24.2975310 magnetization free energy = -0.499856873074E+03 energy without entropy= -0.499856873074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2080254E-02 (-0.2287529E-02) number of electron 319.9999988 magnetization augmentation part 24.2994790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 1.1191 free energy = -0.499858953327E+03 energy without entropy= -0.499858953327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1470765E-03 (-0.4408207E-04) number of electron 319.9999988 magnetization augmentation part 24.2979359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 1.0206 1.8853 free energy = -0.499858806251E+03 energy without entropy= -0.499858806251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9156785E-05 (-0.2622450E-04) number of electron 319.9999988 magnetization augmentation part 24.2975656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.1768 1.0097 1.0097 free energy = -0.499858797094E+03 energy without entropy= -0.499858797094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) 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-.218E+02 -.200E+01 -.632E+01 0.235E+01 0.429E+01 0.725E-04 -.261E-04 -.135E-02 ----------------------------------------------------------------------------------------------- -.625E+02 -.393E+01 0.196E+03 -.405E-12 0.114E-12 0.392E-11 0.625E+02 0.392E+01 -.196E+03 -.938E-02 0.103E-01 -.191E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12354 9.68393 15.16174 -0.012042 -0.000739 -0.002964 3.51830 4.73363 15.16174 -0.012042 -0.000739 -0.002964 6.75093 9.19472 21.20996 0.013510 0.008378 0.001207 3.14569 4.24443 21.20996 0.013510 0.008378 0.001207 3.16757 8.24542 19.03709 -0.020261 0.030427 0.007595 4.17744 1.27587 12.84055 -0.018760 0.014880 0.024720 6.77281 3.29513 19.03709 -0.020261 0.030427 0.007595 0.57220 6.22616 12.84055 -0.018760 0.014880 0.024720 0.81424 2.50635 18.92495 -0.047769 0.024875 0.011757 6.66275 6.92134 12.20792 -0.017901 0.007015 -0.021600 4.41947 7.45664 18.92495 -0.047769 0.024875 0.011757 3.05752 1.97105 12.20792 -0.017901 0.007015 -0.021600 3.10127 8.73524 20.53883 0.036344 -0.022074 -0.085339 4.48970 -0.01892 12.23383 -0.013131 0.022852 -0.028841 6.70650 3.78494 20.53883 0.036344 -0.022074 -0.085339 0.88447 4.93138 12.23383 -0.013131 0.022852 -0.028841 3.15864 9.44491 18.22378 0.020272 -0.042327 0.034766 3.75818 0.98264 14.32630 0.010468 -0.011971 -0.025300 6.76388 4.49462 18.22378 0.020272 -0.042327 0.034766 0.15294 5.93293 14.32630 0.010468 -0.011971 -0.025300 2.00307 7.35664 18.81119 -0.002764 -0.023201 0.006151 5.37883 2.16951 12.90700 0.027691 -0.037035 0.011373 5.60830 2.40635 18.81119 -0.002764 -0.023201 0.006151 1.77360 7.11981 12.90700 0.027691 -0.037035 0.011373 1.00391 0.51165 16.82554 0.006452 0.044604 -0.006657 5.76994 8.54338 14.02209 -0.006213 0.020842 -0.003943 4.60915 5.46194 16.82554 0.006452 0.044604 -0.006657 2.16471 3.59308 14.02209 -0.006213 0.020842 -0.003943 1.77085 5.02458 16.26962 -0.002235 0.027666 0.006157 5.04110 4.62265 13.88470 -0.006532 -0.003263 0.017132 5.37608 0.07428 16.26962 -0.002235 0.027666 0.006157 1.43586 9.57295 13.88470 -0.006532 -0.003263 0.017132 0.62491 7.84005 16.00021 -0.017802 -0.003572 0.014273 7.05323 1.92594 14.82071 -0.000050 -0.004654 -0.004832 4.23014 2.88975 16.00021 -0.017802 -0.003572 0.014273 3.44799 6.87624 14.82071 -0.000050 -0.004654 -0.004832 1.10042 0.61680 20.73408 0.015368 0.022809 0.011106 1.01538 7.85349 21.96273 -0.000997 0.006282 -0.002622 4.70566 5.56709 20.73408 0.015368 0.022809 0.011106 4.62061 2.90320 21.96273 -0.000997 0.006282 -0.002622 1.56818 5.53899 20.62252 -0.026680 0.048938 -0.000671 1.64689 2.99139 21.97744 -0.009873 0.010792 0.001845 5.17342 0.58870 20.62252 -0.026680 0.048938 -0.000671 5.25213 7.94169 21.97744 -0.009873 0.010792 0.001845 2.98211 5.27172 23.08895 -0.001397 -0.008328 0.035439 3.20257 3.46645 19.36513 -0.007003 -0.019298 0.023509 6.58734 0.32143 23.08895 -0.001397 -0.008328 0.035439 6.80780 8.41675 19.36513 -0.007003 -0.019298 0.023509 1.10850 1.47755 16.79605 0.034855 -0.015400 0.014058 6.16799 7.89668 13.34739 0.013422 -0.025159 -0.006577 4.71374 6.42785 16.79605 0.034855 -0.015400 0.014058 2.56275 2.94638 13.34739 0.013422 -0.025159 -0.006577 1.83226 0.13514 17.19414 -0.013276 0.052277 -0.004286 5.21961 9.09516 13.36491 0.005063 0.004132 -0.010499 5.43750 5.08543 17.19414 -0.013276 0.052277 -0.004286 1.61438 4.14487 13.36491 0.005063 0.004132 -0.010499 1.11053 5.24280 15.53992 -0.053514 -0.060133 0.006587 5.89788 5.11228 14.00695 -0.017835 -0.026067 0.000073 4.71577 0.29251 15.53992 -0.053514 -0.060133 0.006587 2.29265 0.16199 14.00695 -0.017835 -0.026067 0.000073 1.74728 5.80460 16.85311 0.009741 -0.024595 -0.032874 5.20059 3.80930 13.33442 -0.002261 0.016468 -0.000583 5.35251 0.85431 16.85311 0.009741 -0.024595 -0.032874 1.59536 8.75959 13.33442 -0.002261 0.016468 -0.000583 1.58184 7.89480 15.78933 0.001042 -0.015883 0.006309 6.42671 2.02574 14.01895 -0.000381 0.002335 -0.009221 5.18708 2.94450 15.78933 0.001042 -0.015883 0.006309 2.82148 6.97604 14.01895 -0.000381 0.002335 -0.009221 0.31684 7.13618 15.32481 0.009271 -0.044603 0.009095 0.66426 2.41008 14.55310 0.022692 0.012197 -0.011248 3.92207 2.18588 15.32481 0.009271 -0.044603 0.009095 4.26949 7.36038 14.55310 0.022692 0.012197 -0.011248 0.96691 1.21970 19.93408 0.008539 -0.015452 -0.013034 0.94047 6.95682 21.54165 0.013575 -0.004272 0.012716 4.57214 6.16999 19.93408 0.008539 -0.015452 -0.013034 4.54571 2.00652 21.54165 0.013575 -0.004272 0.012716 1.91067 0.06488 20.54419 -0.004499 0.003885 -0.014473 1.85860 8.17387 21.52621 0.013953 0.008166 0.028330 5.51590 5.01517 20.54419 -0.004499 0.003885 -0.014473 5.46384 3.22358 21.52621 0.013953 0.008166 0.028330 0.74579 5.00835 20.44516 0.012539 0.002618 -0.004708 0.79157 3.27039 21.54539 -0.005961 0.028895 0.007083 4.35102 0.05805 20.44516 0.012539 0.002618 -0.004708 4.39680 8.22069 21.54539 -0.005961 0.028895 0.007083 1.73997 6.12044 19.81093 0.001550 -0.000656 -0.005056 1.66299 2.02954 21.73874 0.002466 -0.004574 0.010922 5.34520 1.17015 19.81093 0.001550 -0.000656 -0.005056 5.26822 6.97984 21.73874 0.002466 -0.004574 0.010922 2.45155 6.09189 23.07062 0.018318 -0.018076 -0.011019 2.35974 3.17383 18.93553 0.034394 0.011177 -0.024627 6.05679 1.14160 23.07062 0.018318 -0.018076 -0.011019 5.96497 8.12412 18.93553 0.034394 0.011177 -0.024627 6.14697 9.63075 23.72516 0.000663 0.002378 0.026403 0.37134 8.11870 18.83292 -0.023050 -0.003558 0.002366 2.54174 4.68046 23.72516 0.000663 0.002378 0.026403 3.97657 3.16840 18.83292 -0.023050 -0.003558 0.002366 ----------------------------------------------------------------------------------- total drift: -0.002627 -0.004790 -0.006855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3290451954 eV energy without entropy= -505.3290451954 energy(sigma->0) = -505.32904520 d Force = 0.2932539E-02[ 0.202E-02, 0.385E-02] d Energy = 0.2916237E-02 0.163E-04 d Force = 0.2263309E+02[ 0.226E+02, 0.226E+02] d Ewald = 0.2263309E+02-0.580E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002916 1 .order -0.002933 -0.003846 -0.002019 (g-gl).g = 0.948E-02 g.g = 0.959E-02 gl.gl = 0.112E-01 g(Force) = 0.959E-02 g(Stress)= 0.000E+00 ortho =-0.724E-05 gamma = 0.84559 trial = 0.40113 opt step = 0.84424 (harmonic = 0.84424) maximal distance =0.00620758 next E = -505.330177 (d E = -0.00405) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4906629E-05 (-0.1333616E+00) number of electron 319.9999992 magnetization augmentation part 24.2935396 magnetization free energy = -0.499858802001E+03 energy without entropy= -0.499858802001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2534276E-02 (-0.2783753E-02) number of electron 319.9999992 magnetization augmentation part 24.2956728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 1.1212 free energy = -0.499861336276E+03 energy without entropy= -0.499861336276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1785548E-03 (-0.5294823E-04) number of electron 319.9999992 magnetization augmentation part 24.2939497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 1.0197 1.8905 free energy = -0.499861157722E+03 energy without entropy= -0.499861157722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1188670E-04 (-0.3165569E-04) number of electron 319.9999992 magnetization augmentation part 24.2935400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 2.1788 1.0129 1.0129 free energy = -0.499861145835E+03 energy without entropy= -0.499861145835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1536406E-05 (-0.4753009E-05) number of electron 319.9999992 magnetization augmentation part 24.2935400 magnetization free energy = -0.499861147371E+03 energy without entropy= -0.499861147371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6640 2 -41.6640 3 -44.3643 4 -44.3643 5 -99.8129 6 -96.7474 7 -99.8129 8 -96.7474 9 -79.5438 10 -76.2191 11 -79.5438 12 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79848 -6.84143 -5.85730 0.13740 -0.10917 0.15074 ------------------------------------------------------------------------------------- Total 5.71496 4.19802 -1.60198 -3.25194 0.96349 0.69364 in kB 4.93317 3.62374 -1.38284 -2.80708 0.83168 0.59875 external pressure = 2.39 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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0.469E-04 0.793E-03 0.369E+02 0.170E+02 -.105E+02 -.434E+02 -.192E+02 0.710E+01 0.661E+01 0.221E+01 0.332E+01 0.128E-03 0.516E-04 -.121E-02 0.356E+02 0.479E+02 -.244E+03 -.392E+02 -.532E+02 0.249E+03 0.361E+01 0.527E+01 -.548E+01 0.911E-04 0.149E-03 0.824E-03 -.343E+02 0.193E+02 -.238E+01 0.405E+02 -.216E+02 -.191E+01 -.631E+01 0.234E+01 0.429E+01 0.637E-04 -.178E-04 -.148E-02 0.356E+02 0.479E+02 -.244E+03 -.392E+02 -.532E+02 0.249E+03 0.361E+01 0.527E+01 -.548E+01 0.911E-04 0.149E-03 0.824E-03 -.343E+02 0.193E+02 -.238E+01 0.405E+02 -.216E+02 -.191E+01 -.631E+01 0.234E+01 0.429E+01 0.636E-04 -.177E-04 -.148E-02 ----------------------------------------------------------------------------------------------- -.624E+02 -.414E+01 0.196E+03 0.924E-13 -.568E-13 0.129E-11 0.624E+02 0.413E+01 -.196E+03 -.952E-02 0.102E-01 -.218E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12306 9.68400 15.16088 -0.013498 0.003144 -0.003866 3.51783 4.73370 15.16088 -0.013498 0.003144 -0.003866 6.75209 9.19533 21.21021 0.001512 0.007594 0.003496 3.14685 4.24504 21.21021 0.001512 0.007594 0.003496 3.16761 8.24520 19.03660 -0.006712 0.166718 -0.018456 4.17701 1.27425 12.84020 -0.023693 0.077175 0.030628 6.77284 3.29490 19.03660 -0.006712 0.166718 -0.018456 0.57177 6.22455 12.84020 -0.023693 0.077175 0.030628 0.81433 2.50694 18.92555 -0.049904 0.009232 0.005574 6.66322 6.92049 12.20575 0.009007 -0.013108 -0.008209 4.41956 7.45723 18.92555 -0.049904 0.009232 0.005574 3.05798 1.97019 12.20575 0.009007 -0.013108 -0.008209 3.10243 8.73751 20.53874 0.023931 -0.036386 -0.106226 4.48881 -0.02075 12.23506 -0.009466 -0.004871 -0.047525 6.70766 3.78722 20.53874 0.023931 -0.036386 -0.106226 0.88357 4.92955 12.23506 -0.009466 -0.004871 -0.047525 3.15954 9.44644 18.22183 0.009211 -0.142744 0.093599 3.75683 0.98267 14.32607 0.012237 -0.014103 -0.024679 6.76477 4.49615 18.22183 0.009211 -0.142744 0.093599 0.15160 5.93297 14.32607 0.012237 -0.014103 -0.024679 2.00241 7.35738 18.81201 0.000707 -0.023839 -0.001930 5.37975 2.16728 12.90663 0.005155 -0.044305 0.013396 5.60764 2.40709 18.81201 0.000707 -0.023839 -0.001930 1.77452 7.11757 12.90663 0.005155 -0.044305 0.013396 1.00184 0.51266 16.82654 -0.022740 0.057390 -0.025393 5.77031 8.54221 14.01989 -0.032831 0.062438 0.015502 4.60708 5.46295 16.82654 -0.022740 0.057390 -0.025393 2.16507 3.59191 14.01989 -0.032831 0.062438 0.015502 1.77073 5.02245 16.26937 -0.020600 0.036125 -0.022546 5.04071 4.62275 13.88405 0.010090 -0.044355 -0.007870 5.37597 0.07216 16.26937 -0.020600 0.036125 -0.022546 1.43548 9.57304 13.88405 0.010090 -0.044355 -0.007870 0.62121 7.84019 16.00200 -0.010670 -0.028214 -0.008427 7.05594 1.92870 14.82014 -0.014908 0.000079 -0.031266 4.22645 2.88989 16.00200 -0.010670 -0.028214 -0.008427 3.45070 6.87899 14.82014 -0.014908 0.000079 -0.031266 1.10077 0.61752 20.73502 0.014337 0.014250 0.015111 1.01571 7.85456 21.96436 -0.002157 -0.007847 -0.009559 4.70601 5.56782 20.73502 0.014337 0.014250 0.015111 4.62094 2.90426 21.96436 -0.002157 -0.007847 -0.009559 1.56801 5.54121 20.62334 -0.017204 0.051397 -0.002010 1.64730 2.99193 21.97619 -0.004551 0.003715 0.005148 5.17325 0.59091 20.62334 -0.017204 0.051397 -0.002010 5.25253 7.94223 21.97619 -0.004551 0.003715 0.005148 2.98423 5.27096 23.09089 0.017512 -0.057228 0.040260 3.20221 3.46565 19.36598 -0.000420 -0.029949 0.001692 6.58947 0.32066 23.09089 0.017512 -0.057228 0.040260 6.80745 8.41595 19.36598 -0.000420 -0.029949 0.001692 1.10865 1.47831 16.78942 0.040736 -0.028934 0.019803 6.16884 7.89585 13.34746 0.027095 -0.048692 -0.034066 4.71388 6.42861 16.78942 0.040736 -0.028934 0.019803 2.56361 2.94555 13.34746 0.027095 -0.048692 -0.034066 1.82865 0.13523 17.19637 0.012292 0.052073 0.005161 5.21990 9.09385 13.36102 0.017192 -0.006259 0.006271 5.43388 5.08552 17.19637 0.012292 0.052073 0.005161 1.61466 4.14356 13.36102 0.017192 -0.006259 0.006271 1.10806 5.23789 15.54031 -0.033819 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21.54280 0.013484 0.007236 0.018255 1.91089 0.06488 20.54554 -0.003051 0.007655 -0.018615 1.85905 8.17506 21.52874 0.019424 0.011091 0.026804 5.51613 5.01518 20.54554 -0.003051 0.007655 -0.018615 5.46428 3.22477 21.52874 0.019424 0.011091 0.026804 0.74559 5.01023 20.44663 0.011500 -0.000280 -0.007609 0.79219 3.27005 21.54337 -0.010960 0.035207 0.005775 4.35082 0.05994 20.44663 0.011500 -0.000280 -0.007609 4.39743 8.22034 21.54337 -0.010960 0.035207 0.005775 1.73958 6.12246 19.81115 -0.001788 -0.010241 0.006164 1.66370 2.02977 21.73831 0.004201 0.000949 0.013044 5.34481 1.17216 19.81115 -0.001788 -0.010241 0.006164 5.26893 6.98006 21.73831 0.004201 0.000949 0.013044 2.45309 6.08947 23.07204 -0.008333 0.024694 -0.010302 2.35971 3.17224 18.93531 0.047843 0.020420 -0.012983 6.05833 1.13917 23.07204 -0.008333 0.024694 -0.010302 5.96494 8.12254 18.93531 0.047843 0.020420 -0.012983 6.15002 9.62964 23.72782 0.006875 0.009478 0.015750 0.37174 8.11853 18.83360 -0.041051 0.003383 0.014788 2.54478 4.67935 23.72782 0.006875 0.009478 0.015750 3.97698 3.16824 18.83360 -0.041051 0.003383 0.014788 ----------------------------------------------------------------------------------- total drift: -0.002974 -0.004021 -0.007681 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3301140281 eV energy without entropy= -505.3301140281 energy(sigma->0) = -505.33011403 d Force = 0.1097945E-02[-0.342E-04, 0.223E-02] d Energy = 0.1068833E-02 0.291E-04 d Force = 0.2501239E+02[ 0.250E+02, 0.250E+02] d Ewald = 0.2501240E+02-0.704E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2486451E-02 (-0.6706293E-01) number of electron 319.9999993 magnetization augmentation part 24.2948222 magnetization free energy = -0.499863632285E+03 energy without entropy= -0.499863632285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1229159E-02 (-0.1354680E-02) number of electron 319.9999993 magnetization augmentation part 24.2949335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 1.1201 free energy = -0.499864861444E+03 energy without entropy= -0.499864861444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8833484E-04 (-0.2654891E-04) number of electron 319.9999993 magnetization augmentation part 24.2945132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 1.0031 1.8739 free energy = -0.499864773109E+03 energy without entropy= -0.499864773109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8394425E-05 (-0.1589057E-04) number of electron 319.9999993 magnetization augmentation part 24.2944363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 2.2385 1.0013 1.0013 free energy = -0.499864764715E+03 energy without entropy= -0.499864764715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8186325E-06 (-0.2585386E-05) number of electron 319.9999993 magnetization augmentation part 24.2944363 magnetization free energy = -0.499864765533E+03 energy without entropy= -0.499864765533E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6703 2 -41.6703 3 -44.3619 4 -44.3619 5 -99.8064 6 -96.7507 7 -99.8064 8 -96.7507 9 -79.5304 10 -76.2261 11 -79.5304 12 -76.2261 13 -79.8947 14 -76.2789 15 -79.8947 16 -76.2789 17 -79.1584 18 -76.7982 19 -79.1584 20 -76.7982 21 -79.5215 22 -76.5588 23 -79.5215 24 -76.5588 25 -78.5800 26 -76.9925 27 -78.5800 28 -76.9925 29 -78.0456 30 -77.0312 31 -78.0456 32 -77.0312 33 -77.8472 34 -77.3928 35 -77.8472 36 -77.3928 37 -80.4582 38 -80.4243 39 -80.4582 40 -80.4243 41 -80.5046 42 -80.3421 43 -80.5046 44 -80.3421 45 -81.2077 46 -79.6185 47 -81.2077 48 -79.6185 49 -42.5142 50 -40.0040 51 -42.5142 52 -40.0040 53 -42.2180 54 -39.9369 55 -42.2180 56 -39.9369 57 -41.0630 58 -40.4011 59 -41.0630 60 -40.4011 61 -42.0838 62 -40.3181 63 -42.0838 64 -40.3181 65 -41.8058 66 -40.2113 67 -41.8058 68 -40.2113 69 -40.6548 70 -40.9206 71 -40.6548 72 -40.9206 73 -43.3920 74 -43.9314 75 -43.3920 76 -43.9314 77 -43.7923 78 -43.7658 79 -43.7923 80 -43.7658 81 -43.9156 82 -43.7490 83 -43.9156 84 -43.7490 85 -43.3514 86 -43.8245 87 -43.3514 88 -43.8245 89 -44.9819 90 -42.9427 91 -44.9819 92 -42.9427 93 -45.0300 94 -43.0294 95 -45.0300 96 -43.0294 E-fermi : -2.3406 XC(G=0): -4.2123 alpha+bet : -3.1374 Fermi energy: -2.3405570888 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2370 2.00000 2 -28.2179 2.00000 3 -25.9333 2.00000 4 -25.9171 2.00000 5 -25.4463 2.00000 6 -25.3595 2.00000 7 -25.2567 2.00000 8 -25.2112 2.00000 9 -25.1871 2.00000 10 -25.1783 2.00000 11 -25.1667 2.00000 12 -24.9293 2.00000 13 -24.8111 2.00000 14 -24.7617 2.00000 15 -24.3488 2.00000 16 -24.3420 2.00000 17 -24.1315 2.00000 18 -24.0926 2.00000 19 -24.0551 2.00000 20 -24.0485 2.00000 21 -23.8203 2.00000 22 -23.7249 2.00000 23 -23.3097 2.00000 24 -23.2894 2.00000 25 -22.8277 2.00000 26 -22.8084 2.00000 27 -22.5211 2.00000 28 -22.4835 2.00000 29 -22.0335 2.00000 30 -22.0113 2.00000 31 -21.8162 2.00000 32 -21.7428 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-2.48495 2.72897 augment 207.62671 208.42517 219.72622 0.39331 -1.38888 -2.45190 Kinetic 6077.43704 6080.47074 6267.93006 8.81077 -14.77472 -43.45831 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80112 -6.84548 -5.86029 0.13934 -0.10973 0.15284 ------------------------------------------------------------------------------------- Total 5.57693 4.26267 -1.51615 -3.30701 0.84810 0.65089 in kB 4.81402 3.67955 -1.30874 -2.85462 0.73208 0.56185 external pressure = 2.39 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 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0.602E-04 0.418E-05 -.124E-02 0.406E+02 -.686E+02 -.191E+03 -.450E+02 0.758E+02 0.191E+03 0.438E+01 -.710E+01 0.277E+00 -.232E-04 0.628E-04 0.760E-03 0.369E+02 0.170E+02 -.104E+02 -.434E+02 -.192E+02 0.699E+01 0.661E+01 0.222E+01 0.333E+01 0.602E-04 0.418E-05 -.124E-02 0.356E+02 0.479E+02 -.244E+03 -.392E+02 -.532E+02 0.249E+03 0.361E+01 0.527E+01 -.549E+01 0.235E-03 0.654E-04 0.620E-03 -.343E+02 0.192E+02 -.239E+01 0.406E+02 -.216E+02 -.191E+01 -.631E+01 0.234E+01 0.429E+01 -.648E-05 -.132E-04 -.138E-02 0.356E+02 0.479E+02 -.244E+03 -.392E+02 -.532E+02 0.249E+03 0.361E+01 0.527E+01 -.549E+01 0.235E-03 0.654E-04 0.620E-03 -.343E+02 0.192E+02 -.239E+01 0.406E+02 -.216E+02 -.191E+01 -.631E+01 0.234E+01 0.429E+01 -.649E-05 -.132E-04 -.138E-02 ----------------------------------------------------------------------------------------------- -.621E+02 -.350E+01 0.197E+03 -.597E-12 -.647E-12 0.826E-12 0.622E+02 0.350E+01 -.196E+03 -.128E-01 0.486E-02 -.123E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12261 9.68408 15.16026 -0.015418 0.005256 -0.006329 3.51737 4.73378 15.16026 -0.015418 0.005256 -0.006329 6.75289 9.19582 21.21041 -0.007288 0.006506 0.003994 3.14765 4.24553 21.21041 -0.007288 0.006506 0.003994 3.16757 8.24666 19.03608 -0.007470 0.059228 0.020785 4.17649 1.27390 12.84025 0.005083 0.036956 0.010193 6.77280 3.29636 19.03608 -0.007470 0.059228 0.020785 0.57125 6.22419 12.84025 0.005083 0.036956 0.010193 0.81391 2.50743 18.92601 -0.050486 0.010294 -0.001028 6.66362 6.91978 12.20420 0.005469 -0.004850 -0.002124 4.41914 7.45772 18.92601 -0.050486 0.010294 -0.001028 3.05839 1.96949 12.20420 0.005469 -0.004850 -0.002124 3.10345 8.73870 20.53765 0.010156 -0.024199 -0.086740 4.48810 -0.02204 12.23544 -0.018577 0.016171 -0.039086 6.70869 3.78841 20.53765 0.010156 -0.024199 -0.086740 0.88287 4.92825 12.23544 -0.018577 0.016171 -0.039086 3.16023 9.44610 18.22142 -0.002900 -0.078478 0.043716 3.75604 0.98256 14.32568 0.005504 -0.011386 -0.015763 6.76547 4.49581 18.22142 -0.002900 -0.078478 0.043716 0.15081 5.93286 14.32568 0.005504 -0.011386 -0.015763 2.00197 7.35766 18.81255 0.021997 0.006576 -0.005591 5.38043 2.16533 12.90651 -0.005496 -0.034558 0.014588 5.60720 2.40736 18.81255 0.021997 0.006576 -0.005591 1.77520 7.11562 12.90651 -0.005496 -0.034558 0.014588 1.00021 0.51390 16.82697 -0.020711 0.020290 -0.025858 5.77024 8.54202 14.01854 -0.022404 0.049761 0.015027 4.60545 5.46419 16.82697 -0.020711 0.020290 -0.025858 2.16500 3.59172 14.01854 -0.022404 0.049761 0.015027 1.77046 5.02136 16.26898 -0.023562 0.017890 -0.042959 5.04055 4.62238 13.88354 0.005781 -0.044787 -0.002999 5.37569 0.07106 16.26898 -0.023562 0.017890 -0.042959 1.43531 9.57268 13.88354 0.005781 -0.044787 -0.002999 0.61860 7.84001 16.00313 -0.001761 -0.036953 -0.018659 7.05763 1.93057 14.81944 -0.008866 0.003560 -0.036178 4.22384 2.88971 16.00313 -0.001761 -0.036953 -0.018659 3.45240 6.88087 14.81944 -0.008866 0.003560 -0.036178 1.10115 0.61815 20.73580 0.015122 0.006021 0.014407 1.01591 7.85520 21.96537 0.004207 -0.004384 -0.010426 4.70638 5.56845 20.73580 0.015122 0.006021 0.014407 4.62115 2.90491 21.96537 0.004207 -0.004384 -0.010426 1.56773 5.54321 20.62388 -0.014830 0.036580 0.010509 1.64753 2.99234 21.97539 -0.005966 0.002883 0.005904 5.17296 0.59292 20.62388 -0.014830 0.036580 0.010509 5.25276 7.94263 21.97539 -0.005966 0.002883 0.005904 2.98585 5.26988 23.09260 0.020707 -0.041723 0.024946 3.20197 3.46482 19.36657 0.002935 -0.023963 0.006243 6.59108 0.31959 23.09260 0.020707 -0.041723 0.024946 6.80720 8.41511 19.36657 0.002935 -0.023963 0.006243 1.10914 1.47855 16.78511 0.044594 0.000245 0.021897 6.16968 7.89481 13.34719 0.019604 -0.039024 -0.029872 4.71437 6.42884 16.78511 0.044594 0.000245 0.021897 2.56445 2.94451 13.34719 0.019604 -0.039024 -0.029872 1.82631 0.13579 17.19794 0.008885 0.057545 0.001410 5.22026 9.09290 13.35843 0.013323 -0.000140 0.003655 5.43155 5.08608 17.19794 0.008885 0.057545 0.001410 1.61502 4.14261 13.35843 0.013323 -0.000140 0.003655 1.10605 5.23394 15.54077 -0.026296 -0.059280 0.021641 5.89826 5.11091 14.00723 -0.029967 -0.032289 -0.003549 4.71128 0.28365 15.54077 -0.026296 -0.059280 0.021641 2.29303 0.16062 14.00723 -0.029967 -0.032289 -0.003549 1.74581 5.80395 16.84794 0.009910 -0.002630 -0.005098 5.19967 3.80832 13.33218 -0.005953 0.052322 0.027356 5.35105 0.85365 16.84794 0.009910 -0.002630 -0.005098 1.59444 8.75861 13.33218 -0.005953 0.052322 0.027356 1.57633 7.89593 15.79488 -0.010352 -0.015685 0.010046 6.42700 2.03037 14.01928 0.029209 -0.011777 0.020601 5.18156 2.94563 15.79488 -0.010352 -0.015685 0.010046 2.82177 6.98066 14.01928 0.029209 -0.011777 0.020601 0.31415 7.13290 15.32754 0.014518 -0.011400 0.023979 0.66864 2.41469 14.54784 -0.006233 -0.005302 0.000114 3.91938 2.18261 15.32754 0.014518 -0.011400 0.023979 4.27388 7.36498 14.54784 -0.006233 -0.005302 0.000114 0.96694 1.22023 19.93568 0.011351 -0.009586 -0.021609 0.94298 6.95801 21.54375 0.013174 0.006217 0.015717 4.57218 6.17052 19.93568 0.011351 -0.009586 -0.021609 4.54822 2.00772 21.54375 0.013174 0.006217 0.015717 1.91102 0.06496 20.54627 -0.002777 0.010053 -0.018461 1.85954 8.17598 21.53072 0.016799 0.009583 0.026659 5.51625 5.01526 20.54627 -0.002777 0.010053 -0.018461 5.46477 3.22568 21.53072 0.016799 0.009583 0.026659 0.74557 5.01151 20.44756 0.013881 0.000412 -0.007862 0.79251 3.27016 21.54206 -0.007316 0.034161 0.006472 4.35080 0.06122 20.44756 0.013881 0.000412 -0.007862 4.39774 8.22045 21.54206 -0.007316 0.034161 0.006472 1.73930 6.12373 19.81136 0.000429 -0.002830 0.000319 1.66422 2.02993 21.73815 0.003547 0.005932 0.012910 5.34453 1.17344 19.81136 0.000429 -0.002830 0.000319 5.26946 6.98022 21.73815 0.003547 0.005932 0.012910 2.45405 6.08805 23.07291 -0.005695 0.021008 -0.008294 2.36014 3.17136 18.93504 0.036454 0.020142 -0.012113 6.05929 1.13776 23.07291 -0.005695 0.021008 -0.008294 5.96538 8.12165 18.93504 0.036454 0.020142 -0.012113 6.15216 9.62898 23.72978 -0.000170 -0.000692 0.024487 0.37162 8.11845 18.83421 -0.032145 0.000326 0.013021 2.54693 4.67868 23.72978 -0.000170 -0.000692 0.024487 3.97686 3.16816 18.83421 -0.032145 0.000326 0.013021 ----------------------------------------------------------------------------------- total drift: -0.002240 0.000022 -0.007019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3324599333 eV energy without entropy= -505.3324599333 energy(sigma->0) = -505.33245993 d Force = 0.2361987E-02[ 0.185E-02, 0.287E-02] d Energy = 0.2345905E-02 0.161E-04 d Force = 0.1561796E+02[ 0.156E+02, 0.156E+02] d Ewald = 0.1561796E+02 0.259E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002346 1 .order -0.002362 -0.002874 -0.001850 (g-gl).g = 0.144E-01 g.g = 0.144E-01 gl.gl = 0.959E-02 g(Force) = 0.144E-01 g(Stress)= 0.000E+00 ortho =-0.771E-04 gamma = 1.50181 trial = 0.20061 opt step = 0.56332 (harmonic = 0.56332) maximal distance =0.00644453 next E = -505.334149 (d E = -0.00403) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2900632E-03 (-0.2192070E+00) number of electron 319.9999998 magnetization augmentation part 24.2961083 magnetization free energy = -0.499865054778E+03 energy without entropy= -0.499865054778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4005998E-02 (-0.4427214E-02) number of electron 319.9999998 magnetization augmentation part 24.2964495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 1.1178 free energy = -0.499869060776E+03 energy without entropy= -0.499869060776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2975958E-03 (-0.8697883E-04) number of electron 319.9999998 magnetization augmentation part 24.2955394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 1.0048 1.8709 free energy = -0.499868763180E+03 energy without entropy= -0.499868763180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3459193E-04 (-0.5273315E-04) number of electron 319.9999998 magnetization augmentation part 24.2953726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 2.2322 1.0005 1.0005 free energy = -0.499868728588E+03 energy without entropy= -0.499868728588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8050556E-06 (-0.8456216E-05) number of electron 319.9999998 magnetization augmentation part 24.2953726 magnetization free energy = -0.499868729393E+03 energy without entropy= -0.499868729393E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6809 2 -41.6809 3 -44.3604 4 -44.3604 5 -99.7980 6 -96.7550 7 -99.7980 8 -96.7550 9 -79.5090 10 -76.2362 11 -79.5090 12 -76.2362 13 -79.8890 14 -76.2718 15 -79.8890 16 -76.2718 17 -79.1729 18 -76.8087 19 -79.1729 20 -76.8087 21 -79.5041 22 -76.5614 23 -79.5041 24 -76.5614 25 -78.5861 26 -76.9935 27 -78.5861 28 -76.9935 29 -78.0580 30 -77.0417 31 -78.0580 32 -77.0417 33 -77.8563 34 -77.3868 35 -77.8563 36 -77.3868 37 -80.4579 38 -80.4219 39 -80.4579 40 -80.4219 41 -80.4957 42 -80.3325 43 -80.4957 44 -80.3325 45 -81.2046 46 -79.6139 47 -81.2046 48 -79.6139 49 -42.5278 50 -40.0075 51 -42.5278 52 -40.0075 53 -42.2249 54 -39.9282 55 -42.2249 56 -39.9282 57 -41.0771 58 -40.4094 59 -41.0771 60 -40.4094 61 -42.1043 62 -40.3308 63 -42.1043 64 -40.3308 65 -41.8143 66 -40.2059 67 -41.8143 68 -40.2059 69 -40.6567 70 -40.9036 71 -40.6567 72 -40.9036 73 -43.3896 74 -43.9232 75 -43.3896 76 -43.9232 77 -43.7893 78 -43.7693 79 -43.7893 80 -43.7693 81 -43.9048 82 -43.7393 83 -43.9048 84 -43.7393 85 -43.3420 86 -43.8145 87 -43.3420 88 -43.8145 89 -44.9778 90 -42.9391 91 -44.9778 92 -42.9391 93 -45.0331 94 -43.0258 95 -45.0331 96 -43.0258 E-fermi : -2.3411 XC(G=0): -4.2162 alpha+bet : -3.1374 Fermi energy: -2.3411121281 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2373 2.00000 2 -28.2183 2.00000 3 -25.9314 2.00000 4 -25.9153 2.00000 5 -25.4425 2.00000 6 -25.3546 2.00000 7 -25.2534 2.00000 8 -25.2135 2.00000 9 -25.1893 2.00000 10 -25.1736 2.00000 11 -25.1584 2.00000 12 -24.9222 2.00000 13 -24.8047 2.00000 14 -24.7541 2.00000 15 -24.3506 2.00000 16 -24.3455 2.00000 17 -24.1080 2.00000 18 -24.0724 2.00000 19 -24.0624 2.00000 20 -24.0580 2.00000 21 -23.8232 2.00000 22 -23.7220 2.00000 23 -23.3191 2.00000 24 -23.2990 2.00000 25 -22.8401 2.00000 26 -22.8213 2.00000 27 -22.5281 2.00000 28 -22.4913 2.00000 29 -22.0263 2.00000 30 -22.0025 2.00000 31 -21.8142 2.00000 32 -21.7511 2.00000 33 -21.6566 2.00000 34 -21.6026 2.00000 35 -21.1651 2.00000 36 -20.9829 2.00000 37 -20.9378 2.00000 38 -20.8384 2.00000 39 -20.7886 2.00000 40 -20.7291 2.00000 41 -14.5379 2.00000 42 -14.1751 2.00000 43 -13.7472 2.00000 44 -13.7034 2.00000 45 -13.5725 2.00000 46 -13.4958 2.00000 47 -13.2427 2.00000 48 -12.8938 2.00000 49 -12.6748 2.00000 50 -12.6523 2.00000 51 -12.6008 2.00000 52 -12.4959 2.00000 53 -12.3535 2.00000 54 -12.3213 2.00000 55 -11.6907 2.00000 56 -11.6862 2.00000 57 -11.6173 2.00000 58 -11.4880 2.00000 59 -11.4416 2.00000 60 -11.4289 2.00000 61 -11.3399 2.00000 62 -10.9387 2.00000 63 -10.8701 2.00000 64 -10.8653 2.00000 65 -10.7176 2.00000 66 -10.6533 2.00000 67 -10.5569 2.00000 68 -10.5455 2.00000 69 -10.3575 2.00000 70 -10.3265 2.00000 71 -10.2731 2.00000 72 -10.2397 2.00000 73 -10.1354 2.00000 74 -10.0424 2.00000 75 -9.9710 2.00000 76 -9.9259 2.00000 77 -9.9015 2.00000 78 -9.7463 2.00000 79 -9.7202 2.00000 80 -9.7110 2.00000 81 -9.6011 2.00000 82 -9.4716 2.00000 83 -9.4377 2.00000 84 -9.3635 2.00000 85 -9.3265 2.00000 86 -9.1312 2.00000 87 -8.7427 2.00000 88 -8.6095 2.00000 89 -8.5826 2.00000 90 -8.4368 2.00000 91 -8.4240 2.00000 92 -8.2779 2.00000 93 -8.2681 2.00000 94 -8.1947 2.00000 95 -8.0762 2.00000 96 -8.0736 2.00000 97 -7.9917 2.00000 98 -7.9277 2.00000 99 -7.8628 2.00000 100 -7.7849 2.00000 101 -7.7167 2.00000 102 -7.7016 2.00000 103 -7.6869 2.00000 104 -7.6735 2.00000 105 -7.6618 2.00000 106 -7.6038 2.00000 107 -7.5519 2.00000 108 -7.5405 2.00000 109 -7.4713 2.00000 110 -7.4552 2.00000 111 -7.4542 2.00000 112 -7.4047 2.00000 113 -7.3244 2.00000 114 -7.3024 2.00000 115 -7.2604 2.00000 116 -7.2468 2.00000 117 -7.2280 2.00000 118 -7.0952 2.00000 119 -7.0669 2.00000 120 -6.8550 2.00000 121 -6.7665 2.00000 122 -6.7327 2.00000 123 -6.5900 2.00000 124 -6.4684 2.00000 125 -6.4158 2.00000 126 -6.3021 2.00000 127 -6.1448 2.00000 128 -6.0204 2.00000 129 -5.9906 2.00000 130 -5.9094 2.00000 131 -5.8280 2.00000 132 -5.7390 2.00000 133 -5.6197 2.00000 134 -5.5171 2.00000 135 -5.3593 2.00000 136 -5.2735 2.00000 137 -5.2324 2.00000 138 -5.1594 2.00000 139 -5.0764 2.00000 140 -4.9269 2.00000 141 -4.8938 2.00000 142 -4.8266 2.00000 143 -4.7416 2.00000 144 -4.6273 2.00000 145 -4.5905 2.00000 146 -4.4804 2.00000 147 -4.4791 2.00000 148 -4.4588 2.00000 149 -4.4410 2.00000 150 -4.3489 2.00000 151 -4.2535 2.00000 152 -4.2366 2.00000 153 -3.8988 2.00000 154 -3.8216 2.00000 155 -3.0196 2.00000 156 -2.9988 2.00000 157 -2.9758 2.00000 158 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 81191.57084 81647.87120-88287.89987 -472.02985 150.88938 604.62654 Hartree 85935.67458 86303.05597-80436.85368 -327.82031 83.92589 349.96711 E(xc) -1471.31586 -1470.88337 -1474.36620 -0.51924 0.12597 1.78864 Local ************************164362.21961 790.69866 -216.19566 -912.49370 n-local -841.37661 -836.42530 -858.95175 -2.65629 -2.64382 2.75678 augment 207.62285 208.44116 219.74468 0.36660 -1.35469 -2.46910 Kinetic 6077.45803 6080.64778 6267.87888 8.41247 -13.99399 -43.76417 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80590 -6.85259 -5.86563 0.14289 -0.11075 0.15666 ------------------------------------------------------------------------------------- Total 5.32262 4.37426 -1.35531 -3.40506 0.64233 0.56877 in kB 4.59450 3.77587 -1.16991 -2.93925 0.55446 0.49096 external pressure = 2.40 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 ----------------------------------------------------------------------------------------------- 0.133E+01 -.468E+01 0.153E+03 -.605E+00 0.426E+01 -.154E+03 -.753E+00 0.423E+00 0.489E+00 -.891E-04 -.382E-03 -.141E-02 0.133E+01 -.468E+01 0.153E+03 -.605E+00 0.426E+01 -.154E+03 -.753E+00 0.423E+00 0.489E+00 -.891E-04 -.382E-03 -.141E-02 -.320E+01 0.101E+01 -.284E+03 0.315E+01 -.158E+01 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0.480E+02 -.244E+03 -.392E+02 -.533E+02 0.249E+03 0.361E+01 0.528E+01 -.551E+01 0.430E-03 0.144E-03 0.769E-03 -.344E+02 0.191E+02 -.240E+01 0.406E+02 -.214E+02 -.191E+01 -.632E+01 0.233E+01 0.429E+01 -.153E-04 -.155E-04 -.208E-02 ----------------------------------------------------------------------------------------------- -.618E+02 -.235E+01 0.197E+03 -.711E-13 -.565E-12 0.896E-11 0.618E+02 0.234E+01 -.197E+03 -.205E-01 0.106E-01 -.133E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12179 9.68422 15.15913 -0.019085 0.008611 -0.011986 3.51655 4.73393 15.15913 -0.019085 0.008611 -0.011986 6.75434 9.19670 21.21077 -0.023025 0.004513 0.004695 3.14911 4.24641 21.21077 -0.023025 0.004513 0.004695 3.16749 8.24930 19.03516 -0.008694 -0.137204 0.092091 4.17555 1.27326 12.84036 0.057034 -0.036145 -0.028187 6.77273 3.29900 19.03516 -0.008694 -0.137204 0.092091 0.57031 6.22355 12.84036 0.057034 -0.036145 -0.028187 0.81315 2.50832 18.92683 -0.051744 0.012339 -0.012752 6.66435 6.91850 12.20139 -0.001168 0.010219 0.009599 4.41838 7.45861 18.92683 -0.051744 0.012339 -0.012752 3.05912 1.96821 12.20139 -0.001168 0.010219 0.009599 3.10530 8.74086 20.53569 -0.014490 -0.002251 -0.051638 4.48683 -0.02438 12.23612 -0.034275 0.053371 -0.025754 6.71053 3.79057 20.53569 -0.014490 -0.002251 -0.051638 0.88160 4.92592 12.23612 -0.034275 0.053371 -0.025754 3.16149 9.44548 18.22066 -0.024637 0.038197 -0.046460 3.75460 0.98236 14.32497 -0.006011 -0.006034 0.002091 6.76673 4.49519 18.22066 -0.024637 0.038197 -0.046460 0.14937 5.93265 14.32497 -0.006011 -0.006034 0.002091 2.00117 7.35815 18.81352 0.060675 0.061770 -0.011705 5.38165 2.16180 12.90630 -0.026100 -0.017021 0.017411 5.60641 2.40785 18.81352 0.060675 0.061770 -0.011705 1.77642 7.11210 12.90630 -0.026100 -0.017021 0.017411 0.99727 0.51614 16.82776 -0.017115 -0.043809 -0.025457 5.77011 8.54168 14.01610 -0.003346 0.027075 0.014344 4.60250 5.46644 16.82776 -0.017115 -0.043809 -0.025457 2.16488 3.59138 14.01610 -0.003346 0.027075 0.014344 1.76996 5.01938 16.26827 -0.028863 -0.016023 -0.079104 5.04025 4.62172 13.88260 -0.002041 -0.045366 0.006576 5.37519 0.06908 16.26827 -0.028863 -0.016023 -0.079104 1.43502 9.57202 13.88260 -0.002041 -0.045366 0.006576 0.61387 7.83969 16.00518 0.014144 -0.051881 -0.035685 7.06070 1.93396 14.81818 0.001794 0.009788 -0.045666 4.21911 2.88939 16.00518 0.014144 -0.051881 -0.035685 3.45547 6.88426 14.81818 0.001794 0.009788 -0.045666 1.10183 0.61929 20.73722 0.016584 -0.008520 0.013721 1.01628 7.85637 21.96720 0.015196 0.001973 -0.011291 4.70706 5.56959 20.73722 0.016584 -0.008520 0.013721 4.62152 2.90608 21.96720 0.015196 0.001973 -0.011291 1.56722 5.54684 20.62485 -0.010915 0.009929 0.033193 1.64795 2.99306 21.97394 -0.008986 0.001134 0.006913 5.17245 0.59654 20.62485 -0.010915 0.009929 0.033193 5.25318 7.94336 21.97394 -0.008986 0.001134 0.006913 2.98877 5.26794 23.09570 0.026601 -0.013581 -0.002939 3.20152 3.46330 19.36764 0.008972 -0.013405 0.014653 6.59400 0.31764 23.09570 0.026601 -0.013581 -0.002939 6.80676 8.41360 19.36764 0.008972 -0.013405 0.014653 1.11003 1.47898 16.77732 0.051766 0.050098 0.025090 6.17121 7.89293 13.34669 0.006164 -0.021547 -0.022422 4.71526 6.42927 16.77732 0.051766 0.050098 0.025090 2.56597 2.94264 13.34669 0.006164 -0.021547 -0.022422 1.82209 0.13680 17.20078 0.002539 0.067924 -0.006093 5.22091 9.09119 13.35376 0.006256 0.011136 -0.001027 5.42732 5.08710 17.20078 0.002539 0.067924 -0.006093 1.61567 4.14089 13.35376 0.006256 0.011136 -0.001027 1.10241 5.22680 15.54160 -0.012375 -0.052274 0.024662 5.89822 5.10957 14.00741 -0.028574 -0.032076 -0.006743 4.70765 0.27651 15.54160 -0.012375 -0.052274 0.024662 2.29299 0.15928 14.00741 -0.028574 -0.032076 -0.006743 1.74485 5.80324 16.84391 0.007734 0.034165 0.027283 5.19890 3.80818 13.33084 -0.000672 0.046908 0.024924 5.35009 0.85294 16.84391 0.007734 0.034165 0.027283 1.59367 8.75847 13.33084 -0.000672 0.046908 0.024924 1.57224 7.89660 15.79903 -0.020623 -0.016488 0.012918 6.42745 2.03367 14.01969 0.041946 -0.019980 0.029452 5.17748 2.94630 15.79903 -0.020623 -0.016488 0.012918 2.82221 6.98397 14.01969 0.041946 -0.019980 0.029452 0.31233 7.13028 15.32977 0.015094 0.007587 0.028422 0.67194 2.41809 14.54394 -0.032472 -0.019529 0.009141 3.91756 2.17999 15.32977 0.015094 0.007587 0.028422 4.27717 7.36838 14.54394 -0.032472 -0.019529 0.009141 0.96709 1.22046 19.93666 0.009323 0.000710 -0.027793 0.94496 6.95896 21.54548 0.012635 0.004294 0.010968 4.57233 6.17075 19.93666 0.009323 0.000710 -0.027793 4.55019 2.00867 21.54548 0.012635 0.004294 0.010968 1.91124 0.06510 20.54760 -0.002165 0.014383 -0.018249 1.86043 8.17764 21.53430 0.012309 0.006966 0.026223 5.51648 5.01540 20.54760 -0.002165 0.014383 -0.018249 5.46566 3.22734 21.53430 0.012309 0.006966 0.026223 0.74552 5.01382 20.44924 0.018339 0.001774 -0.008360 0.79309 3.27035 21.53968 -0.000610 0.032314 0.007835 4.35076 0.06353 20.44924 0.018339 0.001774 -0.008360 4.39832 8.22065 21.53968 -0.000610 0.032314 0.007835 1.73879 6.12603 19.81174 0.004550 0.010657 -0.010416 1.66517 2.03022 21.73786 0.002356 0.015122 0.012730 5.34402 1.17574 19.81174 0.004550 0.010657 -0.010416 5.27041 6.98051 21.73786 0.002356 0.015122 0.012730 2.45580 6.08550 23.07447 -0.000883 0.014376 -0.004533 2.36094 3.16976 18.93455 0.016078 0.019811 -0.010743 6.06103 1.13521 23.07447 -0.000883 0.014376 -0.004533 5.96617 8.12006 18.93455 0.016078 0.019811 -0.010743 6.15603 9.62778 23.73332 -0.013090 -0.018931 0.040455 0.37140 8.11831 18.83531 -0.016131 -0.005078 0.009609 2.55079 4.67748 23.73332 -0.013090 -0.018931 0.040455 3.97664 3.16801 18.83531 -0.016131 -0.005078 0.009609 ----------------------------------------------------------------------------------- total drift: -0.004557 0.001334 -0.009750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3341026736 eV energy without entropy= -505.3341026736 energy(sigma->0) = -505.33410267 d Force = 0.1679122E-02[ 0.129E-04, 0.335E-02] d Energy = 0.1642740E-02 0.364E-04 d Force = 0.2825867E+02[ 0.283E+02, 0.282E+02] d Ewald = 0.2825866E+02 0.953E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2421770E-02 (-0.8517929E-01) number of electron 320.0000001 magnetization augmentation part 24.2985844 magnetization free energy = -0.499871150358E+03 energy without entropy= -0.499871150358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1606226E-02 (-0.1790320E-02) number of electron 320.0000002 magnetization augmentation part 24.2979459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 1.1698 free energy = -0.499872756584E+03 energy without entropy= -0.499872756584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1208547E-03 (-0.4068882E-04) number of electron 320.0000002 magnetization augmentation part 24.2981704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 1.0282 1.7636 free energy = -0.499872635730E+03 energy without entropy= -0.499872635730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8136914E-05 (-0.1662140E-04) number of electron 320.0000002 magnetization augmentation part 24.2982127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 2.1582 1.0780 1.0780 free energy = -0.499872627593E+03 energy without entropy= -0.499872627593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2647757E-05 (-0.2738465E-05) number of electron 320.0000002 magnetization augmentation part 24.2982127 magnetization free energy = -0.499872630240E+03 energy without entropy= -0.499872630240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6855 2 -41.6855 3 -44.3640 4 -44.3640 5 -99.7917 6 -96.7498 7 -99.7917 8 -96.7498 9 -79.5059 10 -76.2286 11 -79.5059 12 -76.2286 13 -79.8922 14 -76.2706 15 -79.8922 16 -76.2706 17 -79.1497 18 -76.8001 19 -79.1497 20 -76.8001 21 -79.5056 22 -76.5575 23 -79.5056 24 -76.5575 25 -78.5869 26 -76.9886 27 -78.5869 28 -76.9886 29 -78.0628 30 -77.0468 31 -78.0628 32 -77.0468 33 -77.8609 34 -77.3844 35 -77.8609 36 -77.3844 37 -80.4610 38 -80.4254 39 -80.4610 40 -80.4254 41 -80.4966 42 -80.3327 43 -80.4966 44 -80.3327 45 -81.2063 46 -79.6180 47 -81.2063 48 -79.6180 49 -42.5186 50 -39.9937 51 -42.5186 52 -39.9937 53 -42.2241 54 -39.9221 55 -42.2241 56 -39.9221 57 -41.0931 58 -40.4131 59 -41.0931 60 -40.4131 61 -42.0987 62 -40.3495 63 -42.0987 64 -40.3495 65 -41.8234 66 -40.2130 67 -41.8234 68 -40.2130 69 -40.6639 70 -40.9026 71 -40.6639 72 -40.9026 73 -43.3871 74 -43.9239 75 -43.3871 76 -43.9239 77 -43.7930 78 -43.7785 79 -43.7930 80 -43.7785 81 -43.9045 82 -43.7398 83 -43.9045 84 -43.7398 85 -43.3389 86 -43.8155 87 -43.3389 88 -43.8155 89 -44.9724 90 -42.9441 91 -44.9724 92 -42.9441 93 -45.0310 94 -43.0324 95 -45.0310 96 -43.0324 E-fermi : -2.3418 XC(G=0): -4.2158 alpha+bet : -3.1374 Fermi energy: -2.3418292753 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2418 2.00000 2 -28.2229 2.00000 3 -25.9288 2.00000 4 -25.9126 2.00000 5 -25.4437 2.00000 6 -25.3571 2.00000 7 -25.2547 2.00000 8 -25.2112 2.00000 9 -25.1871 2.00000 10 -25.1756 2.00000 11 -25.1600 2.00000 12 -24.9232 2.00000 13 -24.8049 2.00000 14 -24.7552 2.00000 15 -24.3502 2.00000 16 -24.3436 2.00000 17 -24.1162 2.00000 18 -24.0787 2.00000 19 -24.0556 2.00000 20 -24.0498 2.00000 21 -23.8301 2.00000 22 -23.7322 2.00000 23 -23.3175 2.00000 24 -23.2971 2.00000 25 -22.8447 2.00000 26 -22.8260 2.00000 27 -22.5351 2.00000 28 -22.4983 2.00000 29 -22.0272 2.00000 30 -22.0043 2.00000 31 -21.8081 2.00000 32 -21.7589 2.00000 33 -21.6583 2.00000 34 -21.6033 2.00000 35 -21.1607 2.00000 36 -20.9845 2.00000 37 -20.9361 2.00000 38 -20.8304 2.00000 39 -20.7830 2.00000 40 -20.7255 2.00000 41 -14.5350 2.00000 42 -14.1696 2.00000 43 -13.7440 2.00000 44 -13.6997 2.00000 45 -13.5737 2.00000 46 -13.4960 2.00000 47 -13.2427 2.00000 48 -12.8947 2.00000 49 -12.6762 2.00000 50 -12.6524 2.00000 51 -12.6039 2.00000 52 -12.4945 2.00000 53 -12.3560 2.00000 54 -12.3240 2.00000 55 -11.6932 2.00000 56 -11.6804 2.00000 57 -11.6115 2.00000 58 -11.4856 2.00000 59 -11.4386 2.00000 60 -11.4236 2.00000 61 -11.3362 2.00000 62 -10.9375 2.00000 63 -10.8701 2.00000 64 -10.8646 2.00000 65 -10.7171 2.00000 66 -10.6561 2.00000 67 -10.5573 2.00000 68 -10.5489 2.00000 69 -10.3637 2.00000 70 -10.3285 2.00000 71 -10.2742 2.00000 72 -10.2417 2.00000 73 -10.1321 2.00000 74 -10.0433 2.00000 75 -9.9774 2.00000 76 -9.9311 2.00000 77 -9.9017 2.00000 78 -9.7453 2.00000 79 -9.7203 2.00000 80 -9.7114 2.00000 81 -9.6050 2.00000 82 -9.4762 2.00000 83 -9.4411 2.00000 84 -9.3631 2.00000 85 -9.3285 2.00000 86 -9.1261 2.00000 87 -8.7392 2.00000 88 -8.6068 2.00000 89 -8.5820 2.00000 90 -8.4384 2.00000 91 -8.4234 2.00000 92 -8.2791 2.00000 93 -8.2695 2.00000 94 -8.1979 2.00000 95 -8.0773 2.00000 96 -8.0726 2.00000 97 -7.9947 2.00000 98 -7.9273 2.00000 99 -7.8594 2.00000 100 -7.7857 2.00000 101 -7.7143 2.00000 102 -7.6985 2.00000 103 -7.6857 2.00000 104 -7.6724 2.00000 105 -7.6629 2.00000 106 -7.6067 2.00000 107 -7.5539 2.00000 108 -7.5416 2.00000 109 -7.4689 2.00000 110 -7.4570 2.00000 111 -7.4530 2.00000 112 -7.4045 2.00000 113 -7.3224 2.00000 114 -7.3047 2.00000 115 -7.2602 2.00000 116 -7.2468 2.00000 117 -7.2287 2.00000 118 -7.0939 2.00000 119 -7.0686 2.00000 120 -6.8575 2.00000 121 -6.7622 2.00000 122 -6.7329 2.00000 123 -6.5889 2.00000 124 -6.4712 2.00000 125 -6.4188 2.00000 126 -6.2998 2.00000 127 -6.1414 2.00000 128 -6.0094 2.00000 129 -5.9892 2.00000 130 -5.8980 2.00000 131 -5.8216 2.00000 132 -5.7327 2.00000 133 -5.6207 2.00000 134 -5.5169 2.00000 135 -5.3584 2.00000 136 -5.2729 2.00000 137 -5.2336 2.00000 138 -5.1592 2.00000 139 -5.0784 2.00000 140 -4.9260 2.00000 141 -4.8921 2.00000 142 -4.8232 2.00000 143 -4.7404 2.00000 144 -4.6254 2.00000 145 -4.5877 2.00000 146 -4.4775 2.00000 147 -4.4771 2.00000 148 -4.4540 2.00000 149 -4.4381 2.00000 150 -4.3455 2.00000 151 -4.2509 2.00000 152 -4.2336 2.00000 153 -3.9032 2.00000 154 -3.8243 2.00000 155 -3.0157 2.00000 156 -2.9937 2.00000 157 -2.9705 2.00000 158 -2.8811 2.00000 159 -2.6479 2.00000 160 -2.6404 2.00000 161 -1.0821 0.00000 162 0.2207 0.00000 163 0.3809 0.00000 164 0.8330 0.00000 165 1.4038 0.00000 166 1.5287 0.00000 167 2.0484 0.00000 168 2.1366 0.00000 169 2.2719 0.00000 170 2.2785 0.00000 171 2.3888 0.00000 172 2.5359 0.00000 173 2.6674 0.00000 174 2.7435 0.00000 175 2.8961 0.00000 176 2.9801 0.00000 177 3.0867 0.00000 178 3.1231 0.00000 179 3.1699 0.00000 180 3.3219 0.00000 181 3.3464 0.00000 182 3.3916 0.00000 183 3.4646 0.00000 184 3.5975 0.00000 185 3.6300 0.00000 186 3.7851 0.00000 187 3.8193 0.00000 188 3.8897 0.00000 189 3.9455 0.00000 190 4.0311 0.00000 191 4.0462 0.00000 192 4.0890 0.00000 193 4.1934 0.00000 194 4.2888 0.00000 195 4.4012 0.00000 196 4.4551 0.00000 197 4.4647 0.00000 198 4.5753 0.00000 199 4.6445 0.00000 200 4.8658 0.00000 201 4.9513 0.00000 202 5.0451 0.00000 203 5.0636 0.00000 204 5.1085 0.00000 205 5.1566 0.00000 206 5.2592 0.00000 207 5.3006 0.00000 208 5.3279 0.00000 209 5.4394 0.00000 210 5.4603 0.00000 211 5.5279 0.00000 212 5.5690 0.00000 213 5.5736 0.00000 214 5.6637 0.00000 215 5.7014 0.00000 216 5.7936 0.00000 217 5.8727 0.00000 218 5.8996 0.00000 219 5.9643 0.00000 220 5.9672 0.00000 221 6.0151 0.00000 222 6.0389 0.00000 223 6.1009 0.00000 224 6.1153 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2348 2.00000 2 -28.2253 2.00000 3 -25.9239 2.00000 4 -25.9158 2.00000 5 -25.4287 2.00000 6 -25.3879 2.00000 7 -25.2320 2.00000 8 -25.2046 2.00000 9 -25.1939 2.00000 10 -25.1925 2.00000 11 -25.1100 2.00000 12 -24.9924 2.00000 13 -24.7989 2.00000 14 -24.7741 2.00000 15 -24.4080 2.00000 16 -24.3960 2.00000 17 -24.1603 2.00000 18 -24.1440 2.00000 19 -23.9293 2.00000 20 -23.9056 2.00000 21 -23.8106 2.00000 22 -23.7412 2.00000 23 -23.3135 2.00000 24 -23.3032 2.00000 25 -22.8405 2.00000 26 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0.355E+02 0.479E+02 -.244E+03 -.391E+02 -.532E+02 0.249E+03 0.360E+01 0.527E+01 -.551E+01 0.127E-03 0.909E-04 0.188E-03 -.344E+02 0.190E+02 -.237E+01 0.407E+02 -.214E+02 -.195E+01 -.633E+01 0.233E+01 0.430E+01 -.142E-03 0.159E-03 0.449E-04 0.355E+02 0.479E+02 -.244E+03 -.391E+02 -.532E+02 0.249E+03 0.360E+01 0.527E+01 -.551E+01 0.127E-03 0.909E-04 0.188E-03 -.344E+02 0.190E+02 -.237E+01 0.407E+02 -.214E+02 -.195E+01 -.633E+01 0.233E+01 0.430E+01 -.142E-03 0.159E-03 0.449E-04 ----------------------------------------------------------------------------------------------- -.615E+02 -.251E+01 0.197E+03 -.419E-12 0.643E-12 0.497E-12 0.615E+02 0.251E+01 -.197E+03 -.339E-02 -.895E-03 0.928E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.12106 9.68442 15.15833 -0.019546 0.007748 -0.017376 3.51582 4.73413 15.15833 -0.019546 0.007748 -0.017376 6.75488 9.19727 21.21105 -0.027563 0.002895 0.005888 3.14964 4.24698 21.21105 -0.027563 0.002895 0.005888 3.16733 8.24901 19.03583 0.001356 -0.023403 0.012543 4.17576 1.27241 12.84005 0.019509 -0.016363 -0.018329 6.77257 3.29872 19.03583 0.001356 -0.023403 0.012543 0.57052 6.22271 12.84005 0.019509 -0.016363 -0.018329 0.81203 2.50899 18.92714 -0.002144 -0.027788 -0.012186 6.66476 6.91790 12.19989 0.011662 0.009693 0.024931 4.41726 7.45929 18.92714 -0.002144 -0.027788 -0.012186 3.05953 1.96760 12.19989 0.011662 0.009693 0.024931 3.10617 8.74208 20.53387 -0.025078 0.003489 0.003360 4.48564 -0.02502 12.23618 -0.025848 0.022942 -0.040695 6.71141 3.79178 20.53387 -0.025078 0.003489 0.003360 0.88041 4.92527 12.23618 -0.025848 0.022942 -0.040695 3.16189 9.44563 18.21961 -0.032290 -0.008842 -0.014726 3.75370 0.98216 14.32459 -0.009300 -0.008935 -0.002596 6.76713 4.49533 18.21961 -0.032290 -0.008842 -0.014726 0.14846 5.93246 14.32459 -0.009300 -0.008935 -0.002596 2.00151 7.35924 18.81392 0.016879 0.026049 -0.012875 5.38201 2.15954 12.90640 -0.016541 -0.002145 0.014363 5.60675 2.40895 18.81392 0.016879 0.026049 -0.012875 1.77678 7.10984 12.90640 -0.016541 -0.002145 0.014363 0.99534 0.51686 16.82788 -0.014329 0.000555 -0.029749 5.77000 8.54183 14.01488 0.012698 0.002410 -0.005329 4.60058 5.46716 16.82788 -0.014329 0.000555 -0.029749 2.16476 3.59154 14.01488 0.012698 0.002410 -0.005329 1.76929 5.01803 16.26682 0.000443 0.007020 -0.023128 5.04006 4.62075 13.88214 -0.020402 -0.015402 0.033609 5.37453 0.06773 16.26682 0.000443 0.007020 -0.023128 1.43482 9.57104 13.88214 -0.020402 -0.015402 0.033609 0.61133 7.83882 16.00590 0.008587 -0.034549 -0.014756 7.06250 1.93605 14.81686 0.003765 -0.006542 -0.016059 4.21657 2.88852 16.00590 0.008587 -0.034549 -0.014756 3.45726 6.88634 14.81686 0.003765 -0.006542 -0.016059 1.10244 0.61984 20.73822 0.006514 0.000840 -0.001903 1.01670 7.85708 21.96810 0.014997 0.009372 -0.004801 4.70768 5.57013 20.73822 0.006514 0.000840 -0.001903 4.62193 2.90678 21.96810 0.014997 0.009372 -0.004801 1.56678 5.54906 20.62585 0.000137 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-0.016603 -0.023892 -0.007042 1.74440 5.80327 16.84194 0.004030 0.001578 0.003175 5.19845 3.80871 13.33039 0.006601 0.010703 0.000726 5.34964 0.85298 16.84194 0.004030 0.001578 0.003175 1.59322 8.75901 13.33039 0.006601 0.010703 0.000726 1.56961 7.89677 15.80160 -0.004936 -0.015950 0.008544 6.42826 2.03532 14.02031 0.032080 -0.019212 0.010811 5.17484 2.94647 15.80160 -0.004936 -0.015950 0.008544 2.82302 6.98561 14.02031 0.032080 -0.019212 0.010811 0.31148 7.12886 15.33143 0.007889 -0.004318 0.008043 0.67341 2.41979 14.54181 -0.023329 -0.012676 0.004639 3.91671 2.17857 15.33143 0.007889 -0.004318 0.008043 4.27865 7.37009 14.54181 -0.023329 -0.012676 0.004639 0.96731 1.22060 19.93686 0.011560 -0.004912 -0.016139 0.94627 6.95957 21.54662 0.012441 -0.001167 0.005220 4.57254 6.17089 19.93686 0.011560 -0.004912 -0.016139 4.55150 2.00927 21.54662 0.012441 -0.001167 0.005220 1.91135 0.06537 20.54813 0.004627 0.011517 -0.021087 1.86110 8.17869 21.53672 0.013435 0.006893 0.022920 5.51658 5.01567 20.54813 0.004627 0.011517 -0.021087 5.46634 3.22839 21.53672 0.013435 0.006893 0.022920 0.74574 5.01518 20.45009 0.015024 0.000665 -0.012348 0.79341 3.27089 21.53841 0.004199 0.027885 0.009835 4.35098 0.06489 20.45009 0.015024 0.000665 -0.012348 4.39864 8.22119 21.53841 0.004199 0.027885 0.009835 1.73855 6.12750 19.81182 0.001693 0.006717 -0.001832 1.66575 2.03059 21.73785 0.000040 0.012841 0.009759 5.34379 1.17721 19.81182 0.001693 0.006717 -0.001832 5.27099 6.98088 21.73785 0.000040 0.012841 0.009759 2.45679 6.08422 23.07532 0.014673 -0.008647 -0.001962 2.36161 3.16910 18.93413 0.005128 0.019892 -0.009989 6.06203 1.13392 23.07532 0.014673 -0.008647 -0.001962 5.96685 8.11940 18.93413 0.005128 0.019892 -0.009989 6.15809 9.62683 23.73590 -0.005986 -0.010839 0.028591 0.37106 8.11816 18.83607 -0.000473 -0.008618 0.002124 2.55286 4.67654 23.73590 -0.005986 -0.010839 0.028591 3.97630 3.16786 18.83607 -0.000473 -0.008618 0.002124 ----------------------------------------------------------------------------------- total drift: -0.002677 -0.000895 0.000916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3362782438 eV energy without entropy= -505.3362782438 energy(sigma->0) = -505.33627824 d Force = 0.2178055E-02[ 0.124E-02, 0.311E-02] d Energy = 0.2175570E-02 0.249E-05 d Force = 0.1681634E+02[ 0.168E+02, 0.168E+02] d Ewald = 0.1681634E+02 0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002176 1 .order -0.002178 -0.003112 -0.001244 (g-gl).g = 0.111E-01 g.g = 0.114E-01 gl.gl = 0.144E-01 g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho = 0.357E-04 gamma = 0.76715 trial = 0.27315 opt step = 0.45501 (harmonic = 0.45501) maximal distance =0.00429787 next E = -505.336695 (d E = -0.00259) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9168967E-03 (-0.3775125E-01) number of electron 320.0000004 magnetization augmentation part 24.3002080 magnetization free energy = -0.499873544489E+03 energy without entropy= -0.499873544489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7071733E-03 (-0.7901960E-03) number of electron 320.0000004 magnetization augmentation part 24.2997498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1730 1.1730 free energy = -0.499874251663E+03 energy without entropy= -0.499874251663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5400161E-04 (-0.1799696E-04) number of electron 320.0000004 magnetization augmentation part 24.2999318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 1.0269 1.7805 free energy = -0.499874197661E+03 energy without entropy= -0.499874197661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3677567E-05 (-0.7460637E-05) number of electron 320.0000004 magnetization augmentation part 24.2999318 magnetization free energy = -0.499874193983E+03 energy without entropy= -0.499874193983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6870 2 -41.6870 3 -44.3676 4 -44.3676 5 -99.7877 6 -96.7452 7 -99.7877 8 -96.7452 9 -79.5053 10 -76.2220 11 -79.5053 12 -76.2220 13 -79.8952 14 -76.2667 15 -79.8952 16 -76.2667 17 -79.1352 18 -76.7939 19 -79.1352 20 -76.7939 21 -79.5073 22 -76.5553 23 -79.5073 24 -76.5553 25 -78.5868 26 -76.9853 27 -78.5868 28 -76.9853 29 -78.0646 30 -77.0486 31 -78.0646 32 -77.0486 33 -77.8611 34 -77.3829 35 -77.8611 36 -77.3829 37 -80.4639 38 -80.4280 39 -80.4639 40 -80.4280 41 -80.4985 42 -80.3344 43 -80.4985 44 -80.3344 45 -81.2083 46 -79.6218 47 -81.2083 48 -79.6218 49 -42.5114 50 -39.9833 51 -42.5114 52 -39.9833 53 -42.2233 54 -39.9169 55 -42.2233 56 -39.9169 57 -41.1024 58 -40.4139 59 -41.1024 60 -40.4139 61 -42.0937 62 -40.3605 63 -42.0937 64 -40.3605 65 -41.8283 66 -40.2169 67 -41.8283 68 -40.2169 69 -40.6674 70 -40.9006 71 -40.6674 72 -40.9006 73 -43.3866 74 -43.9257 75 -43.3866 76 -43.9257 77 -43.7968 78 -43.7859 79 -43.7968 80 -43.7859 81 -43.9058 82 -43.7415 83 -43.9058 84 -43.7415 85 -43.3379 86 -43.8176 87 -43.3379 88 -43.8176 89 -44.9702 90 -42.9485 91 -44.9702 92 -42.9485 93 -45.0306 94 -43.0380 95 -45.0306 96 -43.0380 E-fermi : -2.3419 XC(G=0): -4.2160 alpha+bet : -3.1374 Fermi energy: -2.3418815087 k-point 1 : 0.0000 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-4.3420 2.00000 151 -4.2482 2.00000 152 -4.2307 2.00000 153 -3.9045 2.00000 154 -3.8246 2.00000 155 -3.0121 2.00000 156 -2.9894 2.00000 157 -2.9655 2.00000 158 -2.8761 2.00000 159 -2.6438 2.00000 160 -2.6357 2.00000 161 -1.0848 0.00000 162 0.2162 0.00000 163 0.3814 0.00000 164 0.8306 0.00000 165 1.4026 0.00000 166 1.5297 0.00000 167 2.0503 0.00000 168 2.1383 0.00000 169 2.2725 0.00000 170 2.2794 0.00000 171 2.3873 0.00000 172 2.5373 0.00000 173 2.6686 0.00000 174 2.7484 0.00000 175 2.9031 0.00000 176 2.9851 0.00000 177 3.0956 0.00000 178 3.1263 0.00000 179 3.1717 0.00000 180 3.3281 0.00000 181 3.3468 0.00000 182 3.3946 0.00000 183 3.4668 0.00000 184 3.6001 0.00000 185 3.6330 0.00000 186 3.7885 0.00000 187 3.8227 0.00000 188 3.8930 0.00000 189 3.9454 0.00000 190 4.0348 0.00000 191 4.0441 0.00000 192 4.0888 0.00000 193 4.1920 0.00000 194 4.2897 0.00000 195 4.4071 0.00000 196 4.4532 0.00000 197 4.4680 0.00000 198 4.5736 0.00000 199 4.6482 0.00000 200 4.8632 0.00000 201 4.9501 0.00000 202 5.0468 0.00000 203 5.0627 0.00000 204 5.1112 0.00000 205 5.1549 0.00000 206 5.2623 0.00000 207 5.3093 0.00000 208 5.3282 0.00000 209 5.4406 0.00000 210 5.4606 0.00000 211 5.5283 0.00000 212 5.5700 0.00000 213 5.5732 0.00000 214 5.6646 0.00000 215 5.7007 0.00000 216 5.7919 0.00000 217 5.8737 0.00000 218 5.8958 0.00000 219 5.9615 0.00000 220 5.9685 0.00000 221 6.0144 0.00000 222 6.0392 0.00000 223 6.1058 0.00000 224 6.1171 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2387 2.00000 2 -28.2292 2.00000 3 -25.9233 2.00000 4 -25.9150 2.00000 5 -25.4309 2.00000 6 -25.3906 2.00000 7 -25.2340 2.00000 8 -25.2019 2.00000 9 -25.1962 2.00000 10 -25.1898 2.00000 11 -25.1121 2.00000 12 -24.9944 2.00000 13 -24.8005 2.00000 14 -24.7760 2.00000 15 -24.4130 2.00000 16 -24.3999 2.00000 17 -24.1524 2.00000 18 -24.1363 2.00000 19 -23.9339 2.00000 20 -23.9122 2.00000 21 -23.8152 2.00000 22 -23.7481 2.00000 23 -23.3117 2.00000 24 -23.3013 2.00000 25 -22.8421 2.00000 26 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-9.9109 2.00000 77 -9.8577 2.00000 78 -9.7866 2.00000 79 -9.7664 2.00000 80 -9.6730 2.00000 81 -9.6698 2.00000 82 -9.6465 2.00000 83 -9.4131 2.00000 84 -9.3554 2.00000 85 -9.3076 2.00000 86 -9.2544 2.00000 87 -8.6668 2.00000 88 -8.5710 2.00000 89 -8.4855 2.00000 90 -8.4803 2.00000 91 -8.3814 2.00000 92 -8.3738 2.00000 93 -8.2926 2.00000 94 -8.1072 2.00000 95 -8.0613 2.00000 96 -8.0062 2.00000 97 -7.9950 2.00000 98 -7.9290 2.00000 99 -7.8676 2.00000 100 -7.8373 2.00000 101 -7.7953 2.00000 102 -7.7605 2.00000 103 -7.7401 2.00000 104 -7.7313 2.00000 105 -7.7137 2.00000 106 -7.6744 2.00000 107 -7.6529 2.00000 108 -7.5773 2.00000 109 -7.5004 2.00000 110 -7.4641 2.00000 111 -7.4093 2.00000 112 -7.3888 2.00000 113 -7.3339 2.00000 114 -7.3000 2.00000 115 -7.2484 2.00000 116 -7.2415 2.00000 117 -7.1715 2.00000 118 -7.1385 2.00000 119 -7.0311 2.00000 120 -6.9166 2.00000 121 -6.6386 2.00000 122 -6.6323 2.00000 123 -6.5771 2.00000 124 -6.4702 2.00000 125 -6.4656 2.00000 126 -6.3982 2.00000 127 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----------------------------------------------------------------------------------- total drift: 0.004338 0.001496 0.012490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3366893838 eV energy without entropy= -505.3366893838 energy(sigma->0) = -505.33668938 d Force = 0.3574023E-03[-0.113E-03, 0.828E-03] d Energy = 0.4111401E-03-0.537E-04 d Force = 0.1119935E+02[ 0.112E+02, 0.112E+02] d Ewald = 0.1119935E+02 0.157E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1883305E-02 (-0.2515345E-01) number of electron 320.0000005 magnetization augmentation part 24.3010929 magnetization free energy = -0.499876080966E+03 energy without entropy= -0.499876080966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4465911E-03 (-0.4976254E-03) number of electron 320.0000005 magnetization augmentation part 24.3008550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 1.0876 free energy = -0.499876527557E+03 energy without entropy= -0.499876527557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2910409E-04 (-0.1071307E-04) number of electron 320.0000005 magnetization augmentation part 24.3007925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 1.0134 1.8654 free energy = -0.499876498453E+03 energy without entropy= -0.499876498453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1229208E-05 (-0.6226259E-05) number of electron 320.0000005 magnetization augmentation part 24.3007925 magnetization free energy = -0.499876497224E+03 energy without entropy= -0.499876497224E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6878 2 -41.6878 3 -44.3684 4 -44.3684 5 -99.7867 6 -96.7428 7 -99.7867 8 -96.7428 9 -79.4999 10 -76.2205 11 -79.4999 12 -76.2205 13 -79.8934 14 -76.2659 15 -79.8934 16 -76.2659 17 -79.1405 18 -76.7896 19 -79.1405 20 -76.7896 21 -79.5043 22 -76.5535 23 -79.5043 24 -76.5535 25 -78.5876 26 -76.9850 27 -78.5876 28 -76.9850 29 -78.0663 30 -77.0502 31 -78.0663 32 -77.0502 33 -77.8616 34 -77.3821 35 -77.8616 36 -77.3821 37 -80.4620 38 -80.4259 39 -80.4620 40 -80.4259 41 -80.4991 42 -80.3339 43 -80.4991 44 -80.3339 45 -81.2090 46 -79.6219 47 -81.2090 48 -79.6219 49 -42.5121 50 -39.9836 51 -42.5121 52 -39.9836 53 -42.2200 54 -39.9140 55 -42.2200 56 -39.9140 57 -41.1002 58 -40.4149 59 -41.1002 60 -40.4149 61 -42.0990 62 -40.3599 63 -42.0990 64 -40.3599 65 -41.8319 66 -40.2224 67 -41.8319 68 -40.2224 69 -40.6701 70 -40.9024 71 -40.6701 72 -40.9024 73 -43.3839 74 -43.9211 75 -43.3839 76 -43.9211 77 -43.7945 78 -43.7886 79 -43.7945 80 -43.7886 81 -43.9057 82 -43.7429 83 -43.9057 84 -43.7429 85 -43.3337 86 -43.8166 87 -43.3337 88 -43.8166 89 -44.9772 90 -42.9476 91 -44.9772 92 -42.9476 93 -45.0262 94 -43.0353 95 -45.0262 96 -43.0353 E-fermi : -2.3409 XC(G=0): -4.2122 alpha+bet : -3.1374 Fermi energy: -2.3409182384 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2459 2.00000 2 -28.2270 2.00000 3 -25.9289 2.00000 4 -25.9126 2.00000 5 -25.4452 2.00000 6 -25.3590 2.00000 7 -25.2557 2.00000 8 -25.2087 2.00000 9 -25.1846 2.00000 10 -25.1772 2.00000 11 -25.1609 2.00000 12 -24.9237 2.00000 13 -24.8053 2.00000 14 -24.7558 2.00000 15 -24.3518 2.00000 16 -24.3446 2.00000 17 -24.1178 2.00000 18 -24.0799 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-.455E-03 ----------------------------------------------------------------------------------------------- -.617E+02 -.231E+01 0.197E+03 0.398E-12 -.391E-13 -.348E-11 0.617E+02 0.233E+01 -.197E+03 -.766E-02 -.852E-02 -.112E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11990 9.68476 15.15704 -0.020402 0.004815 -0.018657 3.51466 4.73447 15.15704 -0.020402 0.004815 -0.018657 6.75506 9.19798 21.21147 -0.025822 0.001521 0.008255 3.14982 4.24768 21.21147 -0.025822 0.001521 0.008255 3.16726 8.24946 19.03602 0.018227 0.000266 -0.018584 4.17591 1.27136 12.83950 -0.010011 -0.000220 0.003790 6.77249 3.29916 19.03602 0.018227 0.000266 -0.018584 0.57067 6.22165 12.83950 -0.010011 -0.000220 0.003790 0.81117 2.50897 18.92734 0.017917 -0.036458 -0.010924 6.66555 6.91733 12.19868 0.006127 0.018137 0.028169 4.41641 7.45927 18.92734 0.017917 -0.036458 -0.010924 3.06032 1.96704 12.19868 0.006127 0.018137 0.028169 3.10673 8.74363 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0.008519 -0.002860 4.71838 6.43114 16.76855 0.025097 0.001073 0.021823 2.56785 2.93980 13.34543 -0.012749 0.008519 -0.002860 1.81712 0.14074 17.20422 0.002639 0.042973 -0.007800 5.22199 9.08956 13.34786 0.007688 0.011242 0.006884 5.42235 5.09103 17.20422 0.002639 0.042973 -0.007800 1.61675 4.13926 13.34786 0.007688 0.011242 0.006884 1.09674 5.21587 15.54302 -0.035951 -0.019808 -0.014681 5.89721 5.10668 14.00735 -0.005385 -0.010386 -0.003543 4.70198 0.26557 15.54302 -0.035951 -0.019808 -0.014681 2.29198 0.15638 14.00735 -0.005385 -0.010386 -0.003543 1.74388 5.80302 16.83940 -0.001817 -0.006375 -0.005315 5.19809 3.80915 13.32962 0.004230 -0.008417 -0.008243 5.34912 0.85273 16.83940 -0.001817 -0.006375 -0.005315 1.59285 8.75945 13.32962 0.004230 -0.008417 -0.008243 1.56656 7.89673 15.80474 0.013781 -0.015430 0.002372 6.42960 2.03700 14.02103 0.015600 -0.018121 -0.012360 5.17180 2.94644 15.80474 0.013781 -0.015430 0.002372 2.82436 6.98730 14.02103 0.015600 -0.018121 -0.012360 0.31051 7.12699 15.33331 0.000080 -0.018816 -0.016723 0.67491 2.42170 14.53930 -0.006731 -0.003764 -0.000249 3.91574 2.17669 15.33331 0.000080 -0.018816 -0.016723 4.28015 7.37200 14.53930 -0.006731 -0.003764 -0.000249 0.96775 1.22064 19.93697 0.010107 -0.005229 -0.007350 0.94801 6.96022 21.54800 0.013450 0.001898 0.002406 4.57299 6.17093 19.93697 0.010107 -0.005229 -0.007350 4.55324 2.00992 21.54800 0.013450 0.001898 0.002406 1.91160 0.06584 20.54841 0.008809 0.007639 -0.020040 1.86213 8.18004 21.53990 0.019746 0.009109 0.014248 5.51684 5.01613 20.54841 0.008809 0.007639 -0.020040 5.46736 3.22975 21.53990 0.019746 0.009109 0.014248 0.74619 5.01680 20.45089 0.012600 0.000181 -0.011928 0.79390 3.27191 21.53706 0.001018 0.023394 0.008397 4.35143 0.06651 20.45089 0.012600 0.000181 -0.011928 4.39914 8.22220 21.53706 0.001018 0.023394 0.008397 1.73827 6.12932 19.81198 0.000942 0.002108 0.013249 1.66642 2.03119 21.73797 -0.004217 0.013650 0.006313 5.34350 1.17902 19.81198 0.000942 0.002108 0.013249 5.27166 6.98149 21.73797 -0.004217 0.013650 0.006313 2.45835 6.08233 23.07632 0.011187 -0.004232 0.001571 2.36238 3.16862 18.93347 -0.004427 0.020939 -0.004828 6.06359 1.13203 23.07632 0.011187 -0.004232 0.001571 5.96761 8.11891 18.93347 -0.004427 0.020939 -0.004828 6.16053 9.62563 23.73929 0.007544 0.008153 0.005610 0.37081 8.11781 18.83693 0.007383 -0.007298 0.004011 2.55529 4.67533 23.73929 0.007544 0.008153 0.005610 3.97604 3.16752 18.83693 0.007383 -0.007298 0.004011 ----------------------------------------------------------------------------------- total drift: 0.007357 0.004730 -0.000479 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3379811196 eV energy without entropy= -505.3379811196 energy(sigma->0) = -505.33798112 d Force = 0.1213844E-02[ 0.941E-03, 0.149E-02] d Energy = 0.1291736E-02-0.779E-04 d Force = 0.1060487E+02[ 0.106E+02, 0.106E+02] d Ewald = 0.1060487E+02-0.608E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001292 1 .order -0.001214 -0.001487 -0.000941 (g-gl).g = 0.528E-02 g.g = 0.509E-02 gl.gl = 0.114E-01 g(Force) = 0.509E-02 g(Stress)= 0.000E+00 ortho =-0.623E-03 gamma = 0.46477 trial = 0.30952 opt step = 0.52673 (harmonic = 0.84328) maximal distance =0.00283966 next E = -505.338338 (d E = -0.00165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1090681E-02 (-0.1241150E-01) number of electron 320.0000006 magnetization augmentation part 24.3015971 magnetization free energy = -0.499877589134E+03 energy without entropy= -0.499877589134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2219864E-03 (-0.2475243E-03) number of electron 320.0000006 magnetization augmentation part 24.3014133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 1.1006 free energy = -0.499877811121E+03 energy without entropy= -0.499877811121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1417076E-04 (-0.5484557E-05) number of electron 320.0000006 magnetization augmentation part 24.3013741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 0.9993 1.8884 free energy = -0.499877796950E+03 energy without entropy= -0.499877796950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9896758E-07 (-0.3098519E-05) number of electron 320.0000006 magnetization augmentation part 24.3013741 magnetization free energy = -0.499877797049E+03 energy without entropy= -0.499877797049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6889 2 -41.6889 3 -44.3679 4 -44.3679 5 -99.7854 6 -96.7420 7 -99.7854 8 -96.7420 9 -79.4960 10 -76.2197 11 -79.4960 12 -76.2197 13 -79.8914 14 -76.2672 15 -79.8914 16 -76.2672 17 -79.1438 18 -76.7871 19 -79.1438 20 -76.7871 21 -79.5013 22 -76.5523 23 -79.5013 24 -76.5523 25 -78.5885 26 -76.9850 27 -78.5885 28 -76.9850 29 -78.0678 30 -77.0522 31 -78.0678 32 -77.0522 33 -77.8623 34 -77.3821 35 -77.8623 36 -77.3821 37 -80.4598 38 -80.4236 39 -80.4598 40 -80.4236 41 -80.4991 42 -80.3328 43 -80.4991 44 -80.3328 45 -81.2086 46 -79.6215 47 -81.2086 48 -79.6215 49 -42.5130 50 -39.9845 51 -42.5130 52 -39.9845 53 -42.2178 54 -39.9127 55 -42.2178 56 -39.9127 57 -41.0991 58 -40.4161 59 -41.0991 60 -40.4161 61 -42.1031 62 -40.3600 63 -42.1031 64 -40.3600 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----------------------------------------------------------------------------------------------- -.620E+02 -.209E+01 0.197E+03 -.561E-12 -.259E-12 -.687E-12 0.620E+02 0.210E+01 -.197E+03 -.598E-02 -.626E-02 -.467E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11942 9.68491 15.15652 -0.020530 0.003288 -0.016658 3.51418 4.73461 15.15652 -0.020530 0.003288 -0.016658 6.75493 9.19821 21.21163 -0.022329 0.001300 0.009674 3.14970 4.24791 21.21163 -0.022329 0.001300 0.009674 3.16728 8.24990 19.03584 0.025189 -0.037646 -0.000999 4.17592 1.27101 12.83927 -0.012745 0.002791 0.014805 6.77252 3.29961 19.03584 0.025189 -0.037646 -0.000999 0.57068 6.22130 12.83927 -0.012745 0.002791 0.014805 0.81109 2.50864 18.92733 0.009220 -0.024332 -0.011013 6.66592 6.91722 12.19853 -0.002220 0.023355 0.022306 4.41633 7.45894 18.92733 0.009220 -0.024332 -0.011013 3.06068 1.96692 12.19853 -0.002220 0.023355 0.022306 3.10671 8.74415 20.53212 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7.12633 15.33386 -0.001993 -0.022919 -0.024101 0.67528 2.42225 14.53853 0.000639 -0.000661 -0.001649 3.91546 2.17603 15.33386 -0.001993 -0.022919 -0.024101 4.28051 7.37254 14.53853 0.000639 -0.000661 -0.001649 0.96796 1.22060 19.93696 0.008167 -0.002900 -0.006252 0.94862 6.96039 21.54843 0.014380 0.006830 0.003210 4.57320 6.17089 19.93696 0.008167 -0.002900 -0.006252 4.55386 2.01009 21.54843 0.014380 0.006830 0.003210 1.91174 0.06604 20.54837 0.008647 0.006393 -0.017849 1.86253 8.18050 21.54101 0.023281 0.010685 0.010001 5.51697 5.01633 20.54837 0.008647 0.006393 -0.017849 5.46776 3.23021 21.54101 0.023281 0.010685 0.010001 0.74641 5.01730 20.45105 0.012453 0.000503 -0.009559 0.79410 3.27237 21.53671 -0.003078 0.022305 0.006591 4.35164 0.06701 20.45105 0.012453 0.000503 -0.009559 4.39933 8.22266 21.53671 -0.003078 0.022305 0.006591 1.73818 6.12990 19.81204 0.001842 0.000739 0.020278 1.66662 2.03145 21.73805 -0.006021 0.015413 0.005220 5.34341 1.17961 19.81204 0.001842 0.000739 0.020278 5.27185 6.98174 21.73805 -0.006021 0.015413 0.005220 2.45898 6.08160 23.07663 0.001660 0.009600 0.002828 2.36260 3.16858 18.93322 -0.005869 0.021642 -0.001242 6.06421 1.13131 23.07663 0.001660 0.009600 0.002828 5.96784 8.11888 18.93322 -0.005869 0.021642 -0.001242 6.16127 9.62522 23.74046 0.014039 0.017773 -0.005097 0.37078 8.11764 18.83717 0.005702 -0.004736 0.009158 2.55604 4.67493 23.74046 0.014039 0.017773 -0.005097 3.97602 3.16735 18.83717 0.005702 -0.004736 0.009158 ----------------------------------------------------------------------------------- total drift: 0.004960 0.003815 -0.001067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3385702002 eV energy without entropy= -505.3385702002 energy(sigma->0) = -505.33857020 d Force = 0.5373468E-03[ 0.414E-03, 0.660E-03] d Energy = 0.5890806E-03-0.517E-04 d Force = 0.7444721E+01[ 0.745E+01, 0.744E+01] d Ewald = 0.7444723E+01-0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9917168E-03 (-0.4953658E-01) number of electron 320.0000008 magnetization augmentation part 24.3029378 magnetization free energy = -0.499878788667E+03 energy without entropy= -0.499878788667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8773974E-03 (-0.9812073E-03) number of electron 320.0000008 magnetization augmentation part 24.3026242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 1.0948 free energy = -0.499879666064E+03 energy without entropy= -0.499879666064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6027170E-04 (-0.2100234E-04) number of electron 320.0000008 magnetization augmentation part 24.3025164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 1.0115 1.8818 free energy = -0.499879605792E+03 energy without entropy= -0.499879605792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4930604E-05 (-0.1230039E-04) number of electron 320.0000008 magnetization augmentation part 24.3025142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 2.2294 1.0351 1.0351 free energy = -0.499879600862E+03 energy without entropy= -0.499879600862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9709911E-06 (-0.2335694E-05) number of electron 320.0000008 magnetization augmentation part 24.3025142 magnetization free energy = -0.499879601833E+03 energy without entropy= -0.499879601833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6911 2 -41.6911 3 -44.3666 4 -44.3666 5 -99.7827 6 -96.7407 7 -99.7827 8 -96.7407 9 -79.4882 10 -76.2184 11 -79.4882 12 -76.2184 13 -79.8874 14 -76.2713 15 -79.8874 16 -76.2713 17 -79.1505 18 -76.7822 19 -79.1505 20 -76.7822 21 -79.4953 22 -76.5500 23 -79.4953 24 -76.5500 25 -78.5903 26 -76.9852 27 -78.5903 28 -76.9852 29 -78.0712 30 -77.0568 31 -78.0712 32 -77.0568 33 -77.8642 34 -77.3828 35 -77.8642 36 -77.3828 37 -80.4551 38 -80.4186 39 -80.4551 40 -80.4186 41 -80.4991 42 -80.3303 43 -80.4991 44 -80.3303 45 -81.2072 46 -79.6206 47 -81.2072 48 -79.6206 49 -42.5145 50 -39.9868 51 -42.5145 52 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-.164E-04 -.132E-04 -.732E-03 ----------------------------------------------------------------------------------------------- -.625E+02 -.165E+01 0.197E+03 0.000E+00 -.430E-12 -.264E-11 0.625E+02 0.164E+01 -.197E+03 -.896E-02 0.120E-01 -.559E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11846 9.68520 15.15547 -0.020794 0.000317 -0.012397 3.51323 4.73491 15.15547 -0.020794 0.000317 -0.012397 6.75469 9.19867 21.21197 -0.015353 0.000944 0.012755 3.14945 4.24837 21.21197 -0.015353 0.000944 0.012755 3.16732 8.25080 19.03547 0.039225 -0.113441 0.034727 4.17594 1.27031 12.83879 -0.018102 0.009053 0.037449 6.77256 3.30050 19.03547 0.039225 -0.113441 0.034727 0.57070 6.22061 12.83879 -0.018102 0.009053 0.037449 0.81094 2.50798 18.92731 -0.008258 0.000344 -0.011241 6.66665 6.91698 12.19823 -0.018687 0.033454 0.010324 4.41617 7.45827 18.92731 -0.008258 0.000344 -0.011241 3.06141 1.96669 12.19823 -0.018687 0.033454 0.010324 3.10667 8.74519 20.53166 -0.014520 0.015778 0.031505 4.48208 -0.02637 12.23393 0.000883 -0.036340 -0.052314 6.71190 3.79489 20.53166 -0.014520 0.015778 0.031505 0.87685 4.92393 12.23393 0.000883 -0.036340 -0.052314 3.16107 9.44413 18.21751 -0.023149 0.077561 -0.068438 3.75113 0.98123 14.32347 -0.005465 -0.033362 -0.015000 6.76630 4.49383 18.21751 -0.023149 0.077561 -0.068438 0.14590 5.93153 14.32347 -0.005465 -0.033362 -0.015000 2.00171 7.36183 18.81421 -0.027740 -0.009495 -0.012175 5.38236 2.15491 12.90722 0.009284 0.020009 0.004258 5.60695 2.41154 18.81421 -0.027740 -0.009495 -0.012175 1.77713 7.10521 12.90722 0.009284 0.020009 0.004258 0.99043 0.51992 16.82664 0.071743 0.000227 0.007075 5.77083 8.54153 14.01117 -0.002065 0.013769 -0.020740 4.59566 5.47021 16.82664 0.071743 0.000227 0.007075 2.16560 3.59124 14.01117 -0.002065 0.013769 -0.020740 1.76872 5.01599 16.26421 -0.004658 -0.027020 -0.038339 5.03808 4.61875 13.88351 -0.007217 -0.039544 0.007766 5.37395 0.06569 16.26421 -0.004658 -0.027020 -0.038339 1.43285 9.56904 13.88351 -0.007217 -0.039544 0.007766 0.60577 7.83578 16.00750 -0.009510 0.012492 0.037506 7.06676 1.93990 14.81406 -0.001085 -0.040716 0.050560 4.21101 2.88549 16.00750 -0.009510 0.012492 0.037506 3.46152 6.89020 14.81406 -0.001085 -0.040716 0.050560 1.10381 0.62139 20.73991 -0.002125 0.000452 -0.019995 1.01832 7.85934 21.97015 -0.016123 -0.009902 0.013553 4.70904 5.57168 20.73991 -0.002125 0.000452 -0.019995 4.62355 2.90904 21.97015 -0.016123 -0.009902 0.013553 1.56615 5.55445 20.62929 0.009379 0.010410 -0.016618 1.64777 2.99528 21.97201 0.009088 0.012048 0.023885 5.17138 0.60416 20.62929 0.009379 0.010410 -0.016618 5.25301 7.94557 21.97201 0.009088 0.012048 0.023885 2.99478 5.26437 23.10165 -0.001004 -0.084806 0.041344 3.20103 3.45985 19.37162 0.012487 -0.014363 -0.009499 6.60002 0.31408 23.10165 -0.001004 -0.084806 0.041344 6.80627 8.41014 19.37162 0.012487 -0.014363 -0.009499 1.11551 1.48160 16.76473 0.008072 0.018951 0.014422 6.17368 7.88892 13.34484 -0.007570 0.004210 -0.012116 4.72074 6.43189 16.76473 0.008072 0.018951 0.014422 2.56844 2.93862 13.34484 -0.007570 0.004210 -0.012116 1.81509 0.14382 17.20597 -0.035002 0.037137 -0.026279 5.22264 9.08909 13.34496 0.014892 0.002408 0.014768 5.42033 5.09412 17.20597 -0.035002 0.037137 -0.026279 1.61741 4.13880 13.34496 0.014892 0.002408 0.014768 1.09274 5.20973 15.54318 -0.010433 -0.007546 0.003623 5.89650 5.10477 14.00714 0.001659 0.006781 0.004752 4.69797 0.25943 15.54318 -0.010433 -0.007546 0.003623 2.29126 0.15448 14.00714 0.001659 0.006781 0.004752 1.74343 5.80244 16.83681 -0.008386 0.022169 0.010535 5.19795 3.80932 13.32864 -0.011289 0.002407 0.007610 5.34867 0.85214 16.83681 -0.008386 0.022169 0.010535 1.59271 8.75961 13.32864 -0.011289 0.002407 0.007610 1.56384 7.89643 15.80775 0.029985 -0.015208 -0.003763 6.43129 2.03823 14.02168 -0.004689 -0.016380 -0.035598 5.16907 2.94614 15.80775 0.029985 -0.015208 -0.003763 2.82606 6.98853 14.02168 -0.004689 -0.016380 -0.035598 0.30966 7.12502 15.33496 -0.006118 -0.031167 -0.038823 0.67601 2.42333 14.53699 0.015256 0.005517 -0.004374 3.91490 2.17472 15.33496 -0.006118 -0.031167 -0.038823 4.28124 7.37363 14.53699 0.015256 0.005517 -0.004374 0.96839 1.22052 19.93692 0.004317 0.001746 -0.004017 0.94984 6.96073 21.54930 0.016252 0.016691 0.004862 4.57363 6.17082 19.93692 0.004317 0.001746 -0.004017 4.55508 2.01044 21.54930 0.016252 0.016691 0.004862 1.91200 0.06644 20.54827 0.008349 0.003956 -0.013473 1.86333 8.18142 21.54322 0.030415 0.013921 0.001627 5.51724 5.01673 20.54827 0.008349 0.003956 -0.013473 5.46857 3.23113 21.54322 0.030415 0.013921 0.001627 0.74684 5.01830 20.45137 0.012207 0.001269 -0.004737 0.79449 3.27329 21.53600 -0.011232 0.020163 0.003062 4.35208 0.06801 20.45137 0.012207 0.001269 -0.004737 4.39972 8.22358 21.53600 -0.011232 0.020163 0.003062 1.73800 6.13108 19.81218 0.003620 -0.001911 0.034374 1.66701 2.03195 21.73821 -0.009646 0.019073 0.003120 5.34324 1.18078 19.81218 0.003620 -0.001911 0.034374 5.27225 6.98225 21.73821 -0.009646 0.019073 0.003120 2.46024 6.08015 23.07725 -0.017450 0.037364 0.005396 2.36305 3.16851 18.93270 -0.008636 0.023115 0.006011 6.06547 1.12986 23.07725 -0.017450 0.037364 0.005396 5.96829 8.11881 18.93270 -0.008636 0.023115 0.006011 6.16276 9.62441 23.74280 0.026901 0.037045 -0.026466 0.37074 8.11731 18.83767 0.002293 0.000419 0.019533 2.55752 4.67411 23.74280 0.026901 0.037045 -0.026466 3.97598 3.16701 18.83767 0.002293 0.000419 0.019533 ----------------------------------------------------------------------------------- total drift: -0.000125 -0.003017 -0.004022 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3389511555 eV energy without entropy= -505.3389511555 energy(sigma->0) = -505.33895116 d Force = 0.3357300E-03[-0.157E-03, 0.829E-03] d Energy = 0.3809553E-03-0.452E-04 d Force = 0.1489693E+02[ 0.149E+02, 0.149E+02] d Ewald = 0.1489693E+02-0.545E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1391894E-02 (-0.1723529E-01) number of electron 320.0000008 magnetization augmentation part 24.3016502 magnetization free energy = -0.499880992756E+03 energy without entropy= -0.499880992756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3112469E-03 (-0.3435820E-03) number of electron 320.0000008 magnetization augmentation part 24.3021997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 1.0973 free energy = -0.499881304003E+03 energy without entropy= -0.499881304003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2051429E-04 (-0.6273794E-05) number of electron 320.0000008 magnetization augmentation part 24.3017455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 1.0076 1.9203 free energy = -0.499881283488E+03 energy without entropy= -0.499881283488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4214453E-06 (-0.4219147E-05) number of electron 320.0000008 magnetization augmentation part 24.3017455 magnetization free energy = -0.499881283067E+03 energy without entropy= -0.499881283067E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6918 2 -41.6918 3 -44.3665 4 -44.3665 5 -99.7824 6 -96.7413 7 -99.7824 8 -96.7413 9 -79.4920 10 -76.2185 11 -79.4920 12 -76.2185 13 -79.8871 14 -76.2672 15 -79.8871 16 -76.2672 17 -79.1438 18 -76.7847 19 -79.1438 20 -76.7847 21 -79.4946 22 -76.5516 23 -79.4946 24 -76.5516 25 -78.5901 26 -76.9870 27 -78.5901 28 -76.9870 29 -78.0727 30 -77.0584 31 -78.0727 32 -77.0584 33 -77.8632 34 -77.3826 35 -77.8632 36 -77.3826 37 -80.4537 38 -80.4155 39 -80.4537 40 -80.4155 41 -80.4999 42 -80.3295 43 -80.4999 44 -80.3295 45 -81.2066 46 -79.6212 47 -81.2066 48 -79.6212 49 -42.5144 50 -39.9884 51 -42.5144 52 -39.9884 53 -42.2178 54 -39.9116 55 -42.2178 56 -39.9116 57 -41.0978 58 -40.4190 59 -41.0978 60 -40.4190 61 -42.1104 62 -40.3630 63 -42.1104 64 -40.3630 65 -41.8386 66 -40.2364 67 -41.8386 68 -40.2364 69 -40.6755 70 -40.9066 71 -40.6755 72 -40.9066 73 -43.3759 74 -43.9044 75 -43.3759 76 -43.9044 77 -43.7832 78 -43.7881 79 -43.7832 80 -43.7881 81 -43.9028 82 -43.7420 83 -43.9028 84 -43.7420 85 -43.3229 86 -43.8100 87 -43.3229 88 -43.8100 89 -44.9839 90 -42.9448 91 -44.9839 92 -42.9448 93 -45.0192 94 -43.0275 95 -45.0192 96 -43.0275 E-fermi : -2.3396 XC(G=0): -4.2129 alpha+bet : -3.1374 Fermi energy: -2.3395673600 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2412 2.00000 2 -28.2224 2.00000 3 -25.9270 2.00000 4 -25.9109 2.00000 5 -25.4399 2.00000 6 -25.3532 2.00000 7 -25.2499 2.00000 8 -25.2110 2.00000 9 -25.1869 2.00000 10 -25.1713 2.00000 11 -25.1538 2.00000 12 -24.9167 2.00000 13 -24.7991 2.00000 14 -24.7491 2.00000 15 -24.3498 2.00000 16 -24.3434 2.00000 17 -24.1063 2.00000 18 -24.0706 2.00000 19 -24.0546 2.00000 20 -24.0483 2.00000 21 -23.8307 2.00000 22 -23.7316 2.00000 23 -23.3211 2.00000 24 -23.3007 2.00000 25 -22.8509 2.00000 26 -22.8319 2.00000 27 -22.5434 2.00000 28 -22.5066 2.00000 29 -22.0356 2.00000 30 -22.0146 2.00000 31 -21.8064 2.00000 32 -21.7698 2.00000 33 -21.6663 2.00000 34 -21.6057 2.00000 35 -21.1582 2.00000 36 -20.9898 2.00000 37 -20.9359 2.00000 38 -20.8238 2.00000 39 -20.7728 2.00000 40 -20.7173 2.00000 41 -14.5253 2.00000 42 -14.1595 2.00000 43 -13.7432 2.00000 44 -13.7013 2.00000 45 -13.5667 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288558 Edisp (eV): -5.45859 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 81121.33315 81568.06608-88209.01627 -469.03145 154.47355 604.64095 Hartree 85864.47298 86228.90361-80361.69748 -329.11967 85.11666 347.97804 E(xc) -1471.40290 -1470.98324 -1474.44748 -0.51008 0.12779 1.80480 Local ************************164208.52726 790.15348 -220.77897 -909.55517 n-local -841.57236 -836.58450 -859.09629 -2.56027 -2.58980 2.74184 augment 207.63509 208.55184 219.76442 0.30091 -1.33919 -2.52544 Kinetic 6077.61282 6082.11391 6267.76354 7.25244 -13.96740 -44.60300 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82338 -6.86871 -5.87558 0.15200 -0.11377 0.16000 ------------------------------------------------------------------------------------- Total 6.03152 4.55282 -1.33921 -3.36265 0.92888 0.64203 in kB 5.20642 3.93001 -1.15601 -2.90264 0.80181 0.55420 external pressure = 2.66 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 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 ----------------------------------------------------------------------------------------------- 0.113E+01 -.483E+01 0.153E+03 -.431E+00 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-0.010003 0.000077 0.013497 3.16761 8.25053 19.03549 0.017504 -0.066640 0.010708 4.17583 1.26999 12.83878 -0.013573 -0.005091 0.023858 6.77284 3.30023 19.03549 0.017504 -0.066640 0.010708 0.57059 6.22029 12.83878 -0.013573 -0.005091 0.023858 0.81080 2.50762 18.92723 -0.001149 0.000659 -0.010189 6.66692 6.91708 12.19814 -0.023231 0.035349 0.008970 4.41603 7.45792 18.92723 -0.001149 0.000659 -0.010189 3.06169 1.96678 12.19814 -0.023231 0.035349 0.008970 3.10655 8.74586 20.53163 -0.006448 0.009276 0.024876 4.48140 -0.02683 12.23302 0.002020 -0.017938 -0.035167 6.71178 3.79556 20.53163 -0.006448 0.009276 0.024876 0.87617 4.92346 12.23302 0.002020 -0.017938 -0.035167 3.16065 9.44425 18.21671 -0.014794 0.044143 -0.041539 3.75062 0.98081 14.32316 -0.004300 -0.035569 -0.011322 6.76588 4.49395 18.21671 -0.014794 0.044143 -0.041539 0.14538 5.93111 14.32316 -0.004300 -0.035569 -0.011322 2.00152 7.36222 18.81413 -0.025815 -0.016746 -0.008768 5.38245 2.15428 12.90743 0.009469 0.020244 0.003956 5.60675 2.41193 18.81413 -0.025815 -0.016746 -0.008768 1.77722 7.10457 12.90743 0.009469 0.020244 0.003956 0.99001 0.52055 16.82636 0.060010 0.010436 0.001179 5.77104 8.54152 14.01032 -0.005545 0.016088 -0.011491 4.59524 5.47085 16.82636 0.060010 0.010436 0.001179 2.16581 3.59123 14.01032 -0.005545 0.016088 -0.011491 1.76866 5.01553 16.26355 -0.009100 -0.021059 -0.033650 5.03758 4.61815 13.88398 0.005287 -0.036252 0.002177 5.37389 0.06523 16.26355 -0.009100 -0.021059 -0.033650 1.43234 9.56845 13.88398 0.005287 -0.036252 0.002177 0.60476 7.83526 16.00803 -0.003870 0.009086 0.029752 7.06750 1.94024 14.81393 -0.000475 -0.036848 0.044591 4.20999 2.88496 16.00803 -0.003870 0.009086 0.029752 3.46227 6.89054 14.81393 -0.000475 -0.036848 0.044591 1.10403 0.62168 20.74003 -0.002760 -0.002195 -0.020476 1.01854 7.85972 21.97059 -0.011925 -0.007690 0.012952 4.70926 5.57198 20.74003 -0.002760 -0.002195 -0.020476 4.62378 2.90942 21.97059 -0.011925 -0.007690 0.012952 1.56613 5.55548 20.62987 0.009020 0.002171 -0.018107 1.64774 2.99572 21.97200 0.007193 0.011720 0.022801 5.17136 0.60519 20.62987 0.009020 0.002171 -0.018107 5.25297 7.94602 21.97200 0.007193 0.011720 0.022801 2.99542 5.26347 23.10267 0.000464 -0.051379 0.019507 3.20105 3.45933 19.37220 0.006503 -0.013350 -0.013038 6.60066 0.31317 23.10267 0.000464 -0.051379 0.019507 6.80629 8.40963 19.37220 0.006503 -0.013350 -0.013038 1.11642 1.48200 16.76343 0.002243 0.020247 0.011427 6.17384 7.88852 13.34454 -0.005581 0.002109 -0.016931 4.72166 6.43229 16.76343 0.002243 0.020247 0.011427 2.56861 2.93822 13.34454 -0.005581 0.002109 -0.016931 1.81413 0.14519 17.20644 -0.018648 0.021140 -0.018647 5.22298 9.08894 13.34400 0.012738 0.003218 0.011369 5.41936 5.09549 17.20644 -0.018648 0.021140 -0.018647 1.61774 4.13865 13.34400 0.012738 0.003218 0.011369 1.09122 5.20745 15.54327 -0.003247 -0.003562 0.008118 5.89625 5.10413 14.00709 -0.003571 0.007700 0.006132 4.69645 0.25715 15.54327 -0.003247 -0.003562 0.008118 2.29101 0.15383 14.00709 -0.003571 0.007700 0.006132 1.74321 5.80237 16.83594 -0.010591 0.014688 0.003672 5.19782 3.80940 13.32833 -0.014892 -0.000380 0.008230 5.34845 0.85207 16.83594 -0.010591 0.014688 0.003672 1.59259 8.75969 13.32833 -0.014892 -0.000380 0.008230 1.56304 7.89622 15.80882 0.023328 -0.014753 -0.002856 6.43188 2.03857 14.02168 -0.006397 -0.017881 -0.033423 5.16828 2.94593 15.80882 0.023328 -0.014753 -0.002856 2.82664 6.98887 14.02168 -0.006397 -0.017881 -0.033423 0.30932 7.12410 15.33530 -0.004553 -0.024455 -0.035369 0.67651 2.42396 14.53612 0.012921 0.001875 -0.000781 3.91455 2.17380 15.33530 -0.004553 -0.024455 -0.035369 4.28174 7.37426 14.53612 0.012921 0.001875 -0.000781 0.96865 1.22049 19.93688 0.003131 0.002014 -0.003060 0.95062 6.96103 21.54981 0.015589 0.016892 0.003603 4.57389 6.17079 19.93688 0.003131 0.002014 -0.003060 4.55585 2.01073 21.54981 0.015589 0.016892 0.003603 1.91220 0.06668 20.54813 0.006931 0.003074 -0.011933 1.86397 8.18202 21.54443 0.023890 0.012039 0.001828 5.51744 5.01698 20.54813 0.006931 0.003074 -0.011933 5.46921 3.23172 21.54443 0.023890 0.012039 0.001828 0.74716 5.01885 20.45151 0.011852 0.002489 -0.003374 0.79462 3.27392 21.53564 -0.010621 0.017583 0.004535 4.35239 0.06856 20.45151 0.011852 0.002489 -0.003374 4.39986 8.22422 21.53564 -0.010621 0.017583 0.004535 1.73793 6.13170 19.81248 0.004767 0.000583 0.033002 1.66717 2.03236 21.73832 -0.010882 0.019956 0.002249 5.34316 1.18141 19.81248 0.004767 0.000583 0.033002 5.27240 6.98265 21.73832 -0.010882 0.019956 0.002249 2.46080 6.07961 23.07762 -0.008469 0.022442 0.007671 2.36324 3.16863 18.93245 -0.005943 0.023920 0.008981 6.06604 1.12931 23.07762 -0.008469 0.022442 0.007671 5.96847 8.11892 18.93245 -0.005943 0.023920 0.008981 6.16375 9.62421 23.74390 0.014762 0.021606 -0.010326 0.37073 8.11712 18.83807 0.005294 0.000620 0.019559 2.55851 4.67392 23.74390 0.014762 0.021606 -0.010326 3.97597 3.16683 18.83807 0.005294 0.000620 0.019559 ----------------------------------------------------------------------------------- total drift: 0.005960 0.008155 0.004240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3398685008 eV energy without entropy= -505.3398685008 energy(sigma->0) = -505.33986850 d Force = 0.8818789E-03[ 0.681E-03, 0.108E-02] d Energy = 0.9173453E-03-0.355E-04 d Force = 0.1019697E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1019697E+02-0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000917 1 .order -0.000882 -0.001083 -0.000681 (g-gl).g = 0.877E-02 g.g = 0.850E-02 gl.gl = 0.509E-02 g(Force) = 0.850E-02 g(Stress)= 0.000E+00 ortho =-0.362E-03 gamma = 1.72120 trial = 0.13750 opt step = 0.36988 (harmonic = 0.36988) maximal distance =0.00367725 next E = -505.340408 (d E = -0.00146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1234614E-02 (-0.4929338E-01) number of electron 320.0000009 magnetization augmentation part 24.3002190 magnetization free energy = -0.499882518102E+03 energy without entropy= -0.499882518102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8875110E-03 (-0.9883253E-03) number of electron 320.0000009 magnetization augmentation part 24.3012357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 1.0913 free energy = -0.499883405613E+03 energy without entropy= -0.499883405613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6540963E-04 (-0.1820311E-04) number of electron 320.0000009 magnetization augmentation part 24.3004184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 0.9999 1.9086 free energy = -0.499883340203E+03 energy without entropy= -0.499883340203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4372625E-05 (-0.1230229E-04) number of electron 320.0000009 magnetization augmentation part 24.3001598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 2.2273 0.9825 0.9825 free energy = -0.499883335831E+03 energy without entropy= -0.499883335831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1513152E-05 (-0.1910247E-05) number of electron 320.0000009 magnetization augmentation part 24.3001598 magnetization free energy = -0.499883337344E+03 energy without entropy= -0.499883337344E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6926 2 -41.6926 3 -44.3675 4 -44.3675 5 -99.7816 6 -96.7411 7 -99.7816 8 -96.7411 9 -79.4997 10 -76.2177 11 -79.4997 12 -76.2177 13 -79.8869 14 -76.2654 15 -79.8869 16 -76.2654 17 -79.1329 18 -76.7877 19 -79.1329 20 -76.7877 21 -79.4929 22 -76.5503 23 -79.4929 24 -76.5503 25 -78.5898 26 -76.9877 27 -78.5898 28 -76.9877 29 -78.0758 30 -77.0621 31 -78.0758 32 -77.0621 33 -77.8622 34 -77.3811 35 -77.8622 36 -77.3811 37 -80.4518 38 -80.4118 39 -80.4518 40 -80.4118 41 -80.5030 42 -80.3294 43 -80.5030 44 -80.3294 45 -81.2070 46 -79.6230 47 -81.2070 48 -79.6230 49 -42.5133 50 -39.9906 51 -42.5133 52 -39.9906 53 -42.2244 54 -39.9130 55 -42.2244 56 -39.9130 57 -41.0994 58 -40.4189 59 -41.0994 60 -40.4189 61 -42.1087 62 -40.3671 63 -42.1087 64 -40.3671 65 -41.8354 66 -40.2361 67 -41.8354 68 -40.2361 69 -40.6719 70 -40.9030 71 -40.6719 72 -40.9030 73 -43.3771 74 -43.9003 75 -43.3771 76 -43.9003 77 -43.7789 78 -43.7843 79 -43.7789 80 -43.7843 81 -43.9034 82 -43.7410 83 -43.9034 84 -43.7410 85 -43.3243 86 -43.8092 87 -43.3243 88 -43.8092 89 -44.9773 90 -42.9472 91 -44.9773 92 -42.9472 93 -45.0298 94 -43.0282 95 -45.0298 96 -43.0282 E-fermi : -2.3392 XC(G=0): -4.2135 alpha+bet : -3.1374 Fermi energy: -2.3392488319 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2351 2.00000 2 -28.2162 2.00000 3 -25.9281 2.00000 4 -25.9123 2.00000 5 -25.4386 2.00000 6 -25.3527 2.00000 7 -25.2491 2.00000 8 -25.2092 2.00000 9 -25.1851 2.00000 10 -25.1708 2.00000 11 -25.1520 2.00000 12 -24.9153 2.00000 13 -24.7980 2.00000 14 -24.7482 2.00000 15 -24.3480 2.00000 16 -24.3412 2.00000 17 -24.1078 2.00000 18 -24.0746 2.00000 19 -24.0495 2.00000 20 -24.0378 2.00000 21 -23.8267 2.00000 22 -23.7301 2.00000 23 -23.3240 2.00000 24 -23.3039 2.00000 25 -22.8501 2.00000 26 -22.8309 2.00000 27 -22.5402 2.00000 28 -22.5034 2.00000 29 -22.0344 2.00000 30 -22.0134 2.00000 31 -21.8066 2.00000 32 -21.7728 2.00000 33 -21.6688 2.00000 34 -21.6079 2.00000 35 -21.1539 2.00000 36 -20.9880 2.00000 37 -20.9357 2.00000 38 -20.8224 2.00000 39 -20.7750 2.00000 40 -20.7196 2.00000 41 -14.5256 2.00000 42 -14.1602 2.00000 43 -13.7449 2.00000 44 -13.7038 2.00000 45 -13.5667 2.00000 46 -13.4852 2.00000 47 -13.2291 2.00000 48 -12.8891 2.00000 49 -12.6707 2.00000 50 -12.6361 2.00000 51 -12.5949 2.00000 52 -12.4844 2.00000 53 -12.3514 2.00000 54 -12.3196 2.00000 55 -11.6927 2.00000 56 -11.6628 2.00000 57 -11.5925 2.00000 58 -11.4747 2.00000 59 -11.4261 2.00000 60 -11.4099 2.00000 61 -11.3287 2.00000 62 -10.9293 2.00000 63 -10.8635 2.00000 64 -10.8534 2.00000 65 -10.7090 2.00000 66 -10.6637 2.00000 67 -10.5558 2.00000 68 -10.5549 2.00000 69 -10.3742 2.00000 70 -10.3255 2.00000 71 -10.2699 2.00000 72 -10.2389 2.00000 73 -10.1164 2.00000 74 -10.0416 2.00000 75 -9.9747 2.00000 76 -9.9275 2.00000 77 -9.8968 2.00000 78 -9.7488 2.00000 79 -9.7125 2.00000 80 -9.7116 2.00000 81 -9.6052 2.00000 82 -9.4873 2.00000 83 -9.4491 2.00000 84 -9.3572 2.00000 85 -9.3278 2.00000 86 -9.1308 2.00000 87 -8.7313 2.00000 88 -8.6047 2.00000 89 -8.5857 2.00000 90 -8.4510 2.00000 91 -8.4193 2.00000 92 -8.2743 2.00000 93 -8.2726 2.00000 94 -8.1958 2.00000 95 -8.0750 2.00000 96 -8.0664 2.00000 97 -7.9911 2.00000 98 -7.9272 2.00000 99 -7.8547 2.00000 100 -7.7843 2.00000 101 -7.7110 2.00000 102 -7.6933 2.00000 103 -7.6810 2.00000 104 -7.6625 2.00000 105 -7.6508 2.00000 106 -7.6040 2.00000 107 -7.5489 2.00000 108 -7.5354 2.00000 109 -7.4637 2.00000 110 -7.4571 2.00000 111 -7.4506 2.00000 112 -7.4079 2.00000 113 -7.3226 2.00000 114 -7.3120 2.00000 115 -7.2600 2.00000 116 -7.2460 2.00000 117 -7.2236 2.00000 118 -7.0983 2.00000 119 -7.0782 2.00000 120 -6.8710 2.00000 121 -6.7555 2.00000 122 -6.7407 2.00000 123 -6.5909 2.00000 124 -6.4732 2.00000 125 -6.4212 2.00000 126 -6.3029 2.00000 127 -6.1338 2.00000 128 -5.9977 2.00000 129 -5.9803 2.00000 130 -5.8864 2.00000 131 -5.8109 2.00000 132 -5.7228 2.00000 133 -5.6191 2.00000 134 -5.5138 2.00000 135 -5.3573 2.00000 136 -5.2768 2.00000 137 -5.2326 2.00000 138 -5.1604 2.00000 139 -5.0898 2.00000 140 -4.9260 2.00000 141 -4.8903 2.00000 142 -4.8169 2.00000 143 -4.7382 2.00000 144 -4.6235 2.00000 145 -4.5859 2.00000 146 -4.4758 2.00000 147 -4.4726 2.00000 148 -4.4464 2.00000 149 -4.4337 2.00000 150 -4.3427 2.00000 151 -4.2528 2.00000 152 -4.2339 2.00000 153 -3.9136 2.00000 154 -3.8288 2.00000 155 -3.0094 2.00000 156 -2.9842 2.00000 157 -2.9611 2.00000 158 -2.8729 2.00000 159 -2.6407 2.00000 160 -2.6313 2.00000 161 -1.0810 0.00000 162 0.2186 0.00000 163 0.3826 0.00000 164 0.8343 0.00000 165 1.4069 0.00000 166 1.5279 0.00000 167 2.0549 0.00000 168 2.1374 0.00000 169 2.2706 0.00000 170 2.2783 0.00000 171 2.3927 0.00000 172 2.5356 0.00000 173 2.6676 0.00000 174 2.7569 0.00000 175 2.9075 0.00000 176 3.0030 0.00000 177 3.0790 0.00000 178 3.1318 0.00000 179 3.1701 0.00000 180 3.3203 0.00000 181 3.3534 0.00000 182 3.3908 0.00000 183 3.4672 0.00000 184 3.5971 0.00000 185 3.6321 0.00000 186 3.7911 0.00000 187 3.8209 0.00000 188 3.8896 0.00000 189 3.9537 0.00000 190 4.0323 0.00000 191 4.0467 0.00000 192 4.0863 0.00000 193 4.1948 0.00000 194 4.3047 0.00000 195 4.4001 0.00000 196 4.4554 0.00000 197 4.4681 0.00000 198 4.5848 0.00000 199 4.6458 0.00000 200 4.8623 0.00000 201 4.9523 0.00000 202 5.0511 0.00000 203 5.0543 0.00000 204 5.1148 0.00000 205 5.1524 0.00000 206 5.2605 0.00000 207 5.3032 0.00000 208 5.3272 0.00000 209 5.4452 0.00000 210 5.4617 0.00000 211 5.5299 0.00000 212 5.5729 0.00000 213 5.5792 0.00000 214 5.6637 0.00000 215 5.7045 0.00000 216 5.7961 0.00000 217 5.8781 0.00000 218 5.8980 0.00000 219 5.9572 0.00000 220 5.9680 0.00000 221 6.0131 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0.288E-04 -.172E-03 ----------------------------------------------------------------------------------------------- -.631E+02 -.172E+01 0.197E+03 0.185E-12 -.373E-12 0.702E-12 0.631E+02 0.173E+01 -.197E+03 -.120E-01 -.870E-02 -.119E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11669 9.68564 15.15372 -0.014483 -0.004532 -0.002533 3.51146 4.73534 15.15372 -0.014483 -0.004532 -0.002533 6.75405 9.19936 21.21269 -0.000733 -0.001169 0.015076 3.14882 4.24906 21.21269 -0.000733 -0.001169 0.015076 3.16809 8.25008 19.03554 -0.020207 0.013237 -0.030952 4.17564 1.26945 12.83877 -0.005913 -0.026117 0.001243 6.77332 3.29978 19.03554 -0.020207 0.013237 -0.030952 0.57041 6.21975 12.83877 -0.005913 -0.026117 0.001243 0.81056 2.50702 18.92709 0.010101 0.000443 -0.008139 6.66738 6.91724 12.19798 -0.028577 0.038665 0.006242 4.41580 7.45731 18.92709 0.010101 0.000443 -0.008139 3.06215 1.96694 12.19798 -0.028577 0.038665 0.006242 3.10635 8.74699 20.53156 0.006833 0.001129 0.014568 4.48026 -0.02762 12.23149 -0.001934 0.003242 -0.018234 6.71158 3.79670 20.53156 0.006833 0.001129 0.014568 0.87502 4.92268 12.23149 -0.001934 0.003242 -0.018234 3.15993 9.44445 18.21536 -0.001691 -0.010200 0.000811 3.74974 0.98011 14.32264 -0.004996 -0.042138 -0.006811 6.76517 4.49416 18.21536 -0.001691 -0.010200 0.000811 0.14450 5.93040 14.32264 -0.004996 -0.042138 -0.006811 2.00120 7.36289 18.81400 -0.022369 -0.027030 -0.002546 5.38260 2.15320 12.90779 0.009496 0.013573 0.004932 5.60643 2.41260 18.81400 -0.022369 -0.027030 -0.002546 1.77737 7.10349 12.90779 0.009496 0.013573 0.004932 0.98930 0.52163 16.82588 0.040159 0.029798 -0.008899 5.77140 8.54151 14.00888 -0.009835 0.020907 -0.001739 4.59453 5.47192 16.82588 0.040159 0.029798 -0.008899 2.16616 3.59121 14.00888 -0.009835 0.020907 -0.001739 1.76855 5.01475 16.26244 -0.016601 -0.011996 -0.028521 5.03673 4.61715 13.88476 0.024470 -0.034080 -0.004314 5.37379 0.06446 16.26244 -0.016601 -0.011996 -0.028521 1.43150 9.56744 13.88476 0.024470 -0.034080 -0.004314 0.60304 7.83438 16.00892 0.002465 0.001283 0.020242 7.06876 1.94081 14.81370 0.004164 -0.028744 0.034423 4.20828 2.88408 16.00892 0.002465 0.001283 0.020242 3.46353 6.89110 14.81370 0.004164 -0.028744 0.034423 1.10440 0.62218 20.74023 -0.002632 -0.004996 -0.020820 1.01892 7.86035 21.97134 -0.004511 -0.002062 0.014607 4.70964 5.57247 20.74023 -0.002632 -0.004996 -0.020820 4.62415 2.91006 21.97134 -0.004511 -0.002062 0.014607 1.56609 5.55722 20.63084 0.007785 -0.007145 -0.018430 1.64768 2.99648 21.97199 0.004170 0.012770 0.021170 5.17133 0.60693 20.63084 0.007785 -0.007145 -0.018430 5.25291 7.94677 21.97199 0.004170 0.012770 0.021170 2.99650 5.26193 23.10440 0.005473 0.002047 -0.013983 3.20108 3.45846 19.37319 -0.003312 -0.014233 -0.017272 6.60174 0.31164 23.10440 0.005473 0.002047 -0.013983 6.80632 8.40875 19.37319 -0.003312 -0.014233 -0.017272 1.11797 1.48268 16.76124 -0.007592 0.022770 0.006346 6.17412 7.88784 13.34404 -0.002078 -0.000825 -0.024950 4.72320 6.43297 16.76124 -0.007592 0.022770 0.006346 2.56889 2.93755 13.34404 -0.002078 -0.000825 -0.024950 1.81249 0.14750 17.20722 0.009199 -0.005416 -0.005496 5.22355 9.08869 13.34238 0.009676 0.004324 0.005895 5.41773 5.09780 17.20722 0.009199 -0.005416 -0.005496 1.61831 4.13839 13.34238 0.009676 0.004324 0.005895 1.08864 5.20360 15.54341 0.009620 0.003225 0.016152 5.89583 5.10303 14.00702 -0.012064 0.009519 0.008993 4.69388 0.25330 15.54341 0.009620 0.003225 0.016152 2.29059 0.15274 14.00702 -0.012064 0.009519 0.008993 1.74284 5.80226 16.83446 -0.014251 0.002147 -0.007988 5.19761 3.80953 13.32781 -0.021102 -0.004974 0.009762 5.34807 0.85196 16.83446 -0.014251 0.002147 -0.007988 1.59237 8.75982 13.32781 -0.021102 -0.004974 0.009762 1.56171 7.89587 15.81063 0.012239 -0.013850 -0.001041 6.43286 2.03914 14.02168 -0.009116 -0.020137 -0.029800 5.16694 2.94557 15.81063 0.012239 -0.013850 -0.001041 2.82763 6.98944 14.02168 -0.009116 -0.020137 -0.029800 0.30873 7.12254 15.33588 -0.002106 -0.012909 -0.029128 0.67735 2.42503 14.53466 0.009070 -0.004081 0.005637 3.91397 2.17224 15.33588 -0.002106 -0.012909 -0.029128 4.28258 7.37532 14.53466 0.009070 -0.004081 0.005637 0.96909 1.22044 19.93680 0.001398 0.002813 -0.001349 0.95193 6.96153 21.55066 0.014703 0.017459 0.001686 4.57433 6.17073 19.93680 0.001398 0.002813 -0.001349 4.55716 2.01123 21.55066 0.014703 0.017459 0.001686 1.91254 0.06709 20.54789 0.004948 0.001827 -0.009255 1.86505 8.18302 21.54649 0.013200 0.009402 0.002407 5.51777 5.01739 20.54789 0.004948 0.001827 -0.009255 5.47029 3.23272 21.54649 0.013200 0.009402 0.002407 0.74769 5.01979 20.45175 0.011203 0.005019 -0.000769 0.79485 3.27500 21.53502 -0.009524 0.013693 0.007294 4.35292 0.06949 20.45175 0.011203 0.005019 -0.000769 4.40009 8.22529 21.53502 -0.009524 0.013693 0.007294 1.73781 6.13276 19.81299 0.006863 0.005380 0.030932 1.66742 2.03304 21.73850 -0.012820 0.021805 0.000948 5.34304 1.18246 19.81299 0.006863 0.005380 0.030932 5.27266 6.98333 21.73850 -0.012820 0.021805 0.000948 2.46176 6.07869 23.07825 0.006898 -0.002401 0.012120 2.36356 3.16882 18.93204 -0.000978 0.025500 0.014344 6.06700 1.12839 23.07825 0.006898 -0.002401 0.012120 5.96879 8.11912 18.93204 -0.000978 0.025500 0.014344 6.16542 9.62388 23.74576 -0.005234 -0.004125 0.017219 0.37072 8.11681 18.83874 0.010527 0.001182 0.019922 2.56019 4.67358 23.74576 -0.005234 -0.004125 0.017219 3.97595 3.16652 18.83874 0.010527 0.001182 0.019922 ----------------------------------------------------------------------------------- total drift: 0.000989 -0.002295 -0.002147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3406310244 eV energy without entropy= -505.3406310244 energy(sigma->0) = -505.34063102 d Force = 0.7067662E-03[ 0.263E-03, 0.115E-02] d Energy = 0.7625236E-03-0.558E-04 d Force = 0.1723909E+02[ 0.172E+02, 0.172E+02] d Ewald = 0.1723909E+02-0.337E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3480869E-03 (-0.4351249E-02) number of electron 320.0000010 magnetization augmentation part 24.2999305 magnetization free energy = -0.499883683918E+03 energy without entropy= -0.499883683918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8068648E-04 (-0.8800437E-04) number of electron 320.0000010 magnetization augmentation part 24.3002182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 1.1077 free energy = -0.499883764604E+03 energy without entropy= -0.499883764604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4832866E-05 (-0.1433332E-05) number of electron 320.0000010 magnetization augmentation part 24.3002182 magnetization free energy = -0.499883759771E+03 energy without entropy= -0.499883759771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6928 2 -41.6928 3 -44.3677 4 -44.3677 5 -99.7809 6 -96.7412 7 -99.7809 8 -96.7412 9 -79.5016 10 -76.2174 11 -79.5016 12 -76.2174 13 -79.8867 14 -76.2645 15 -79.8867 16 -76.2645 17 -79.1296 18 -76.7886 19 -79.1296 20 -76.7886 21 -79.4922 22 -76.5504 23 -79.4922 24 -76.5504 25 -78.5898 26 -76.9882 27 -78.5898 28 -76.9882 29 -78.0763 30 -77.0630 31 -78.0763 32 -77.0630 33 -77.8617 34 -77.3806 35 -77.8617 36 -77.3806 37 -80.4511 38 -80.4109 39 -80.4511 40 -80.4109 41 -80.5037 42 -80.3292 43 -80.5037 44 -80.3292 45 -81.2071 46 -79.6233 47 -81.2071 48 -79.6233 49 -42.5136 50 -39.9918 51 -42.5136 52 -39.9918 53 -42.2262 54 -39.9136 55 -42.2262 56 -39.9136 57 -41.0999 58 -40.4183 59 -41.0999 60 -40.4183 61 -42.1071 62 -40.3683 63 -42.1071 64 -40.3683 65 -41.8334 66 -40.2360 67 -41.8334 68 -40.2360 69 -40.6708 70 -40.9026 71 -40.6708 72 -40.9026 73 -43.3774 74 -43.8989 75 -43.3774 76 -43.8989 77 -43.7778 78 -43.7833 79 -43.7778 80 -43.7833 81 -43.9030 82 -43.7406 83 -43.9030 84 -43.7406 85 -43.3246 86 -43.8085 87 -43.3246 88 -43.8085 89 -44.9742 90 -42.9474 91 -44.9742 92 -42.9474 93 -45.0341 94 -43.0282 95 -45.0341 96 -43.0282 E-fermi : -2.3380 XC(G=0): -4.2126 alpha+bet : -3.1374 Fermi energy: -2.3380320660 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2331 2.00000 2 -28.2141 2.00000 3 -25.9284 2.00000 4 -25.9126 2.00000 5 -25.4381 2.00000 6 -25.3524 2.00000 7 -25.2488 2.00000 8 -25.2088 2.00000 9 -25.1846 2.00000 10 -25.1705 2.00000 11 -25.1514 2.00000 12 -24.9148 2.00000 13 -24.7975 2.00000 14 -24.7478 2.00000 15 -24.3472 2.00000 16 -24.3404 2.00000 17 -24.1082 2.00000 18 -24.0757 2.00000 19 -24.0475 2.00000 20 -24.0344 2.00000 21 -23.8252 2.00000 22 -23.7295 2.00000 23 -23.3249 2.00000 24 -23.3049 2.00000 25 -22.8495 2.00000 26 -22.8302 2.00000 27 -22.5389 2.00000 28 -22.5021 2.00000 29 -22.0343 2.00000 30 -22.0131 2.00000 31 -21.8069 2.00000 32 -21.7735 2.00000 33 -21.6695 2.00000 34 -21.6088 2.00000 35 -21.1525 2.00000 36 -20.9876 2.00000 37 -20.9359 2.00000 38 -20.8221 2.00000 39 -20.7757 2.00000 40 -20.7203 2.00000 41 -14.5256 2.00000 42 -14.1603 2.00000 43 -13.7454 2.00000 44 -13.7046 2.00000 45 -13.5665 2.00000 46 -13.4847 2.00000 47 -13.2286 2.00000 48 -12.8885 2.00000 49 -12.6703 2.00000 50 -12.6355 2.00000 51 -12.5945 2.00000 52 -12.4842 2.00000 53 -12.3511 2.00000 54 -12.3192 2.00000 55 -11.6927 2.00000 56 -11.6618 2.00000 57 -11.5919 2.00000 58 -11.4742 2.00000 59 -11.4254 2.00000 60 -11.4096 2.00000 61 -11.3287 2.00000 62 -10.9288 2.00000 63 -10.8631 2.00000 64 -10.8529 2.00000 65 -10.7086 2.00000 66 -10.6637 2.00000 67 -10.5555 2.00000 68 -10.5549 2.00000 69 -10.3735 2.00000 70 -10.3253 2.00000 71 -10.2698 2.00000 72 -10.2380 2.00000 73 -10.1153 2.00000 74 -10.0416 2.00000 75 -9.9742 2.00000 76 -9.9267 2.00000 77 -9.8966 2.00000 78 -9.7491 2.00000 79 -9.7125 2.00000 80 -9.7112 2.00000 81 -9.6041 2.00000 82 -9.4877 2.00000 83 -9.4494 2.00000 84 -9.3569 2.00000 85 -9.3275 2.00000 86 -9.1318 2.00000 87 -8.7310 2.00000 88 -8.6046 2.00000 89 -8.5858 2.00000 90 -8.4516 2.00000 91 -8.4193 2.00000 92 -8.2737 2.00000 93 -8.2726 2.00000 94 -8.1956 2.00000 95 -8.0749 2.00000 96 -8.0656 2.00000 97 -7.9907 2.00000 98 -7.9270 2.00000 99 -7.8548 2.00000 100 -7.7843 2.00000 101 -7.7107 2.00000 102 -7.6934 2.00000 103 -7.6805 2.00000 104 -7.6614 2.00000 105 -7.6500 2.00000 106 -7.6037 2.00000 107 -7.5485 2.00000 108 -7.5350 2.00000 109 -7.4632 2.00000 110 -7.4571 2.00000 111 -7.4504 2.00000 112 -7.4086 2.00000 113 -7.3228 2.00000 114 -7.3124 2.00000 115 -7.2602 2.00000 116 -7.2460 2.00000 117 -7.2233 2.00000 118 -7.0988 2.00000 119 -7.0790 2.00000 120 -6.8717 2.00000 121 -6.7553 2.00000 122 -6.7414 2.00000 123 -6.5911 2.00000 124 -6.4733 2.00000 125 -6.4213 2.00000 126 -6.3034 2.00000 127 -6.1338 2.00000 128 -5.9960 2.00000 129 -5.9805 2.00000 130 -5.8852 2.00000 131 -5.8101 2.00000 132 -5.7222 2.00000 133 -5.6187 2.00000 134 -5.5133 2.00000 135 -5.3572 2.00000 136 -5.2769 2.00000 137 -5.2324 2.00000 138 -5.1607 2.00000 139 -5.0904 2.00000 140 -4.9261 2.00000 141 -4.8903 2.00000 142 -4.8166 2.00000 143 -4.7382 2.00000 144 -4.6233 2.00000 145 -4.5860 2.00000 146 -4.4757 2.00000 147 -4.4727 2.00000 148 -4.4462 2.00000 149 -4.4334 2.00000 150 -4.3427 2.00000 151 -4.2533 2.00000 152 -4.2342 2.00000 153 -3.9141 2.00000 154 -3.8290 2.00000 155 -3.0094 2.00000 156 -2.9842 2.00000 157 -2.9607 2.00000 158 -2.8728 2.00000 159 -2.6404 2.00000 160 -2.6309 2.00000 161 -1.0808 0.00000 162 0.2190 0.00000 163 0.3831 0.00000 164 0.8346 0.00000 165 1.4070 0.00000 166 1.5291 0.00000 167 2.0554 0.00000 168 2.1391 0.00000 169 2.2703 0.00000 170 2.2781 0.00000 171 2.3933 0.00000 172 2.5381 0.00000 173 2.6676 0.00000 174 2.7571 0.00000 175 2.9073 0.00000 176 3.0041 0.00000 177 3.0778 0.00000 178 3.1323 0.00000 179 3.1710 0.00000 180 3.3198 0.00000 181 3.3526 0.00000 182 3.3916 0.00000 183 3.4677 0.00000 184 3.5987 0.00000 185 3.6319 0.00000 186 3.7922 0.00000 187 3.8208 0.00000 188 3.8909 0.00000 189 3.9543 0.00000 190 4.0337 0.00000 191 4.0467 0.00000 192 4.0872 0.00000 193 4.1948 0.00000 194 4.3055 0.00000 195 4.4028 0.00000 196 4.4555 0.00000 197 4.4698 0.00000 198 4.5848 0.00000 199 4.6471 0.00000 200 4.8621 0.00000 201 4.9527 0.00000 202 5.0519 0.00000 203 5.0538 0.00000 204 5.1166 0.00000 205 5.1526 0.00000 206 5.2626 0.00000 207 5.3081 0.00000 208 5.3272 0.00000 209 5.4468 0.00000 210 5.4620 0.00000 211 5.5297 0.00000 212 5.5738 0.00000 213 5.5800 0.00000 214 5.6642 0.00000 215 5.7048 0.00000 216 5.7963 0.00000 217 5.8789 0.00000 218 5.8975 0.00000 219 5.9564 0.00000 220 5.9685 0.00000 221 6.0129 0.00000 222 6.0406 0.00000 223 6.1172 0.00000 224 6.1234 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2261 2.00000 2 -28.2165 2.00000 3 -25.9236 2.00000 4 -25.9157 2.00000 5 -25.4232 2.00000 6 -25.3829 2.00000 7 -25.2262 2.00000 8 -25.2022 2.00000 9 -25.1901 2.00000 10 -25.1885 2.00000 11 -25.1015 2.00000 12 -24.9841 2.00000 13 -24.7914 2.00000 14 -24.7667 2.00000 15 -24.4081 2.00000 16 -24.3956 2.00000 17 -24.1429 2.00000 18 -24.1273 2.00000 19 -23.9255 2.00000 20 -23.9048 2.00000 21 -23.8048 2.00000 22 -23.7379 2.00000 23 -23.3211 2.00000 24 -23.3110 2.00000 25 -22.8450 2.00000 26 -22.8354 2.00000 27 -22.5282 2.00000 28 -22.5098 2.00000 29 -22.0596 2.00000 30 -22.0483 2.00000 31 -21.8106 2.00000 32 -21.7340 2.00000 33 -21.6692 2.00000 34 -21.5953 2.00000 35 -21.0832 2.00000 36 -21.0023 2.00000 37 -20.9261 2.00000 38 -20.8629 2.00000 39 -20.7677 2.00000 40 -20.7446 2.00000 41 -14.5111 2.00000 42 -14.3500 2.00000 43 -13.7369 2.00000 44 -13.7142 2.00000 45 -13.5762 2.00000 46 -13.5241 2.00000 47 -13.0974 2.00000 48 -13.0088 2.00000 49 -12.8270 2.00000 50 -12.7914 2.00000 51 -12.5264 2.00000 52 -12.5098 2.00000 53 -12.2844 2.00000 54 -12.2057 2.00000 55 -11.6674 2.00000 56 -11.6583 2.00000 57 -11.5069 2.00000 58 -11.4456 2.00000 59 -11.3405 2.00000 60 -11.3281 2.00000 61 -11.2378 2.00000 62 -10.9409 2.00000 63 -10.9034 2.00000 64 -10.8722 2.00000 65 -10.6728 2.00000 66 -10.6661 2.00000 67 -10.5544 2.00000 68 -10.4740 2.00000 69 -10.3540 2.00000 70 -10.2797 2.00000 71 -10.2431 2.00000 72 -10.2211 2.00000 73 -10.0119 2.00000 74 -9.9846 2.00000 75 -9.9212 2.00000 76 -9.9039 2.00000 77 -9.8556 2.00000 78 -9.7807 2.00000 79 -9.7611 2.00000 80 -9.6771 2.00000 81 -9.6698 2.00000 82 -9.6424 2.00000 83 -9.4192 2.00000 84 -9.3559 2.00000 85 -9.3097 2.00000 86 -9.2606 2.00000 87 -8.6634 2.00000 88 -8.5738 2.00000 89 -8.4909 2.00000 90 -8.4811 2.00000 91 -8.3865 2.00000 92 -8.3664 2.00000 93 -8.2936 2.00000 94 -8.1015 2.00000 95 -8.0564 2.00000 96 -7.9982 2.00000 97 -7.9895 2.00000 98 -7.9244 2.00000 99 -7.8673 2.00000 100 -7.8322 2.00000 101 -7.7907 2.00000 102 -7.7531 2.00000 103 -7.7340 2.00000 104 -7.7264 2.00000 105 -7.7097 2.00000 106 -7.6695 2.00000 107 -7.6520 2.00000 108 -7.5678 2.00000 109 -7.4935 2.00000 110 -7.4588 2.00000 111 -7.4042 2.00000 112 -7.3848 2.00000 113 -7.3376 2.00000 114 -7.3054 2.00000 115 -7.2449 2.00000 116 -7.2361 2.00000 117 -7.1754 2.00000 118 -7.1469 2.00000 119 -7.0448 2.00000 120 -6.9248 2.00000 121 -6.6461 2.00000 122 -6.6369 2.00000 123 -6.5793 2.00000 124 -6.4695 2.00000 125 -6.4650 2.00000 126 -6.4032 2.00000 127 -6.1141 2.00000 128 -6.0615 2.00000 129 -5.9572 2.00000 130 -5.9045 2.00000 131 -5.8425 2.00000 132 -5.8152 2.00000 133 -5.5691 2.00000 134 -5.5119 2.00000 135 -5.3725 2.00000 136 -5.2554 2.00000 137 -5.2546 2.00000 138 -5.1586 2.00000 139 -5.0574 2.00000 140 -4.9840 2.00000 141 -4.8894 2.00000 142 -4.8233 2.00000 143 -4.7565 2.00000 144 -4.7036 2.00000 145 -4.5717 2.00000 146 -4.5255 2.00000 147 -4.4860 2.00000 148 -4.4505 2.00000 149 -4.3941 2.00000 150 -4.3609 2.00000 151 -4.2086 2.00000 152 -4.2075 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0.030327 5.27273 6.98353 21.73856 -0.013425 0.022137 0.000525 2.46205 6.07842 23.07843 0.011104 -0.009324 0.013270 2.36365 3.16888 18.93192 0.000268 0.025933 0.015815 6.06729 1.12812 23.07843 0.011104 -0.009324 0.013270 5.96889 8.11918 18.93192 0.000268 0.025933 0.015815 6.16592 9.62378 23.74631 -0.011130 -0.011357 0.024696 0.37072 8.11672 18.83894 0.012034 0.001357 0.019914 2.56068 4.67348 23.74631 -0.011130 -0.011357 0.024696 3.97595 3.16643 18.83894 0.012034 0.001357 0.019914 ----------------------------------------------------------------------------------- total drift: 0.003522 0.002387 0.002468 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3406693875 eV energy without entropy= -505.3406693875 energy(sigma->0) = -505.34066939 d Force = 0.3784697E-04[-0.260E-05, 0.783E-04] d Energy = 0.3836309E-04-0.516E-06 d Force = 0.5124515E+01[ 0.512E+01, 0.512E+01] d Ewald = 0.5124515E+01-0.152E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8992483E-03 (-0.5485396E-02) number of electron 320.0000010 magnetization augmentation part 24.2991318 magnetization free energy = -0.499884663852E+03 energy without entropy= -0.499884663852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1070790E-03 (-0.1252728E-03) number of electron 320.0000010 magnetization augmentation part 24.2996719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 free energy = -0.499884770931E+03 energy without entropy= -0.499884770931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9392606E-05 (-0.3109618E-05) number of electron 320.0000010 magnetization augmentation part 24.2996719 magnetization free energy = -0.499884761539E+03 energy without entropy= -0.499884761539E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6931 2 -41.6931 3 -44.3676 4 -44.3676 5 -99.7808 6 -96.7422 7 -99.7808 8 -96.7422 9 -79.4988 10 -76.2168 11 -79.4988 12 -76.2168 13 -79.8846 14 -76.2675 15 -79.8846 16 -76.2675 17 -79.1342 18 -76.7902 19 -79.1342 20 -76.7902 21 -79.4916 22 -76.5497 23 -79.4916 24 -76.5497 25 -78.5889 26 -76.9883 27 -78.5889 28 -76.9883 29 -78.0781 30 -77.0635 31 -78.0781 32 -77.0635 33 -77.8611 34 -77.3790 35 -77.8611 36 -77.3790 37 -80.4492 38 -80.4096 39 -80.4492 40 -80.4096 41 -80.5037 42 -80.3288 43 -80.5037 44 -80.3288 45 -81.2072 46 -79.6227 47 -81.2072 48 -79.6227 49 -42.5155 50 -39.9879 51 -42.5155 52 -39.9879 53 -42.2274 54 -39.9172 55 -42.2274 56 -39.9172 57 -41.1066 58 -40.4200 59 -41.1066 60 -40.4200 61 -42.1048 62 -40.3739 63 -42.1048 64 -40.3739 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----------------------------------------------------------------------------------------------- -.632E+02 -.184E+01 0.197E+03 0.441E-12 -.110E-12 -.222E-11 0.632E+02 0.182E+01 -.197E+03 0.103E-01 0.301E-01 -.506E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11594 9.68574 15.15309 -0.008568 -0.005954 0.000330 3.51070 4.73545 15.15309 -0.008568 -0.005954 0.000330 6.75384 9.19959 21.21309 0.004475 -0.002324 0.012856 3.14861 4.24929 21.21309 0.004475 -0.002324 0.012856 3.16806 8.25017 19.03516 -0.023731 0.005533 -0.021555 4.17550 1.26884 12.83871 -0.009882 -0.007694 -0.010362 6.77330 3.29987 19.03516 -0.023731 0.005533 -0.021555 0.57027 6.21913 12.83871 -0.009882 -0.007694 -0.010362 0.81056 2.50668 18.92694 -0.001061 0.011530 -0.007627 6.66735 6.91770 12.19794 -0.016641 0.028185 0.013166 4.41579 7.45697 18.92694 -0.001061 0.011530 -0.007627 3.06212 1.96741 12.19794 -0.016641 0.028185 0.013166 3.10633 8.74762 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-0.007928 1.43130 9.56655 13.88514 0.021628 -0.020166 0.002211 0.60210 7.83387 16.00958 0.006263 -0.009941 0.004043 7.06954 1.94088 14.81388 0.002306 -0.018551 0.013147 4.20733 2.88357 16.00958 0.006263 -0.009941 0.004043 3.46430 6.89118 14.81388 0.002306 -0.018551 0.013147 1.10459 0.62240 20.74015 -0.002869 -0.008706 -0.016459 1.01911 7.86071 21.97190 0.005754 0.005794 0.012844 4.70982 5.57270 20.74015 -0.002869 -0.008706 -0.016459 4.62435 2.91042 21.97190 0.005754 0.005794 0.012844 1.56614 5.55812 20.63121 0.010280 -0.015671 -0.008966 1.64768 2.99703 21.97218 -0.003226 0.014763 0.017394 5.17138 0.60782 20.63121 0.010280 -0.015671 -0.008966 5.25291 7.94733 21.97218 -0.003226 0.014763 0.017394 2.99718 5.26121 23.10515 0.001630 0.007028 -0.014109 3.20104 3.45783 19.37357 -0.000832 -0.005898 -0.006316 6.60241 0.31092 23.10515 0.001630 0.007028 -0.014109 6.80628 8.40812 19.37357 -0.000832 -0.005898 -0.006316 1.11874 1.48328 16.76005 -0.009381 0.031395 0.004275 6.17427 7.88744 13.34349 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7.12157 15.33595 0.001549 -0.000443 -0.018823 0.67790 2.42557 14.53390 0.001703 -0.011046 0.011894 3.91362 2.17127 15.33595 0.001549 -0.000443 -0.018823 4.28314 7.37586 14.53390 0.001703 -0.011046 0.011894 0.96935 1.22044 19.93675 -0.000684 0.006150 -0.004444 0.95280 6.96198 21.55116 0.012645 0.013599 -0.000290 4.57459 6.17073 19.93675 -0.000684 0.006150 -0.004444 4.55804 2.01169 21.55116 0.012645 0.013599 -0.000290 1.91277 0.06734 20.54768 0.004284 0.000639 -0.007423 1.86576 8.18367 21.54768 0.002844 0.006703 0.004798 5.51801 5.01763 20.54768 0.004284 0.000639 -0.007423 5.47099 3.23337 21.54768 0.002844 0.006703 0.004798 0.74810 5.02037 20.45188 0.006721 0.003432 -0.000768 0.79490 3.27573 21.53475 -0.004951 0.010867 0.010313 4.35333 0.07008 20.45188 0.006721 0.003432 -0.000768 4.40013 8.22602 21.53475 -0.004951 0.010867 0.010313 1.73781 6.13342 19.81356 0.009112 0.011484 0.021738 1.66744 2.03363 21.73861 -0.012722 0.020535 0.000414 5.34304 1.18313 19.81356 0.009112 0.011484 0.021738 5.27267 6.98393 21.73861 -0.012722 0.020535 0.000414 2.46241 6.07808 23.07873 0.009802 -0.006587 0.013199 2.36374 3.16918 18.93196 -0.007930 0.021135 0.009651 6.06765 1.12779 23.07873 0.009802 -0.006587 0.013199 5.96897 8.11948 18.93196 -0.007930 0.021135 0.009651 6.16626 9.62358 23.74705 -0.004656 -0.003972 0.015269 0.37083 8.11665 18.83931 0.014825 -0.001269 0.015930 2.56103 4.67329 23.74705 -0.004656 -0.003972 0.015269 3.97606 3.16636 18.83931 0.014825 -0.001269 0.015930 ----------------------------------------------------------------------------------- total drift: 0.002800 0.010172 -0.002355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3412669176 eV energy without entropy= -505.3412669176 energy(sigma->0) = -505.34126692 d Force = 0.5942795E-03[ 0.476E-03, 0.712E-03] d Energy = 0.5975301E-03-0.325E-05 d Force = 0.4875611E+01[ 0.488E+01, 0.488E+01] d Ewald = 0.4875611E+01 0.176E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000598 1 .order -0.000594 -0.000712 -0.000476 (g-gl).g = 0.268E-02 g.g = 0.361E-02 gl.gl = 0.850E-02 g(Force) = 0.361E-02 g(Stress)= 0.000E+00 ortho =-0.377E-04 gamma = 0.31559 trial = 0.19779 opt step = 0.59609 (harmonic = 0.59609) maximal distance =0.00221561 next E = -505.341743 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9064049E-03 (-0.2233697E-01) number of electron 320.0000010 magnetization augmentation part 24.2976369 magnetization free energy = -0.499885677336E+03 energy without entropy= -0.499885677336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4353059E-03 (-0.5102281E-03) number of electron 320.0000010 magnetization augmentation part 24.2986461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 1.1088 free energy = -0.499886112642E+03 energy without entropy= -0.499886112642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4240812E-04 (-0.1353058E-04) number of electron 320.0000010 magnetization augmentation part 24.2977221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 1.0490 1.8454 free energy = -0.499886070234E+03 energy without entropy= -0.499886070234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4906920E-05 (-0.5658109E-05) number of electron 320.0000010 magnetization augmentation part 24.2977221 magnetization free energy = -0.499886065327E+03 energy without entropy= -0.499886065327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6938 2 -41.6938 3 -44.3661 4 -44.3661 5 -99.7807 6 -96.7464 7 -99.7807 8 -96.7464 9 -79.4929 10 -76.2160 11 -79.4929 12 -76.2160 13 -79.8799 14 -76.2736 15 -79.8799 16 -76.2736 17 -79.1431 18 -76.7945 19 -79.1431 20 -76.7945 21 -79.4889 22 -76.5507 23 -79.4889 24 -76.5507 25 -78.5877 26 -76.9901 27 -78.5877 28 -76.9901 29 -78.0820 30 -77.0649 31 -78.0820 32 -77.0649 33 -77.8600 34 -77.3760 35 -77.8600 36 -77.3760 37 -80.4455 38 -80.4052 39 -80.4455 40 -80.4052 41 -80.5032 42 -80.3259 43 -80.5032 44 -80.3259 45 -81.2058 46 -79.6207 47 -81.2058 48 -79.6207 49 -42.5166 50 -39.9806 51 -42.5166 52 -39.9806 53 -42.2306 54 -39.9257 55 -42.2306 56 -39.9257 57 -41.1192 58 -40.4232 59 -41.1192 60 -40.4232 61 -42.1026 62 -40.3830 63 -42.1026 64 -40.3830 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----------------------------------------------------------------------------------------------- -.632E+02 -.199E+01 0.197E+03 -.334E-12 0.345E-12 0.471E-12 0.632E+02 0.200E+01 -.197E+03 -.153E-01 -.757E-02 -.139E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11508 9.68578 15.15248 0.001426 -0.006484 0.002425 3.50984 4.73549 15.15248 0.001426 -0.006484 0.002425 6.75366 9.19979 21.21363 0.009778 -0.003549 0.007441 3.14843 4.24950 21.21363 0.009778 -0.003549 0.007441 3.16773 8.25061 19.03437 -0.007353 -0.061770 0.024644 4.17533 1.26792 12.83860 -0.023698 0.046237 -0.019882 6.77296 3.30032 19.03437 -0.007353 -0.061770 0.024644 0.57010 6.21822 12.83860 -0.023698 0.046237 -0.019882 0.81068 2.50636 18.92671 -0.031871 0.035437 -0.008502 6.66702 6.91855 12.19796 0.013513 0.004158 0.029602 4.41592 7.45665 18.92671 -0.031871 0.035437 -0.008502 3.06178 1.96825 12.19796 0.013513 0.004158 0.029602 3.10643 8.74821 20.53184 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9.56536 13.88543 0.003723 0.007617 0.021591 0.60123 7.83337 16.01039 0.012300 -0.029308 -0.021993 7.07034 1.94069 14.81437 -0.005191 -0.002155 -0.026209 4.20646 2.88308 16.01039 0.012300 -0.029308 -0.021993 3.46511 6.89098 14.81437 -0.005191 -0.002155 -0.026209 1.10474 0.62256 20.73985 -0.003031 -0.014696 -0.007930 1.01928 7.86105 21.97259 0.021704 0.017893 0.008257 4.70998 5.57285 20.73985 -0.003031 -0.014696 -0.007930 4.62452 2.91075 21.97259 0.021704 0.017893 0.008257 1.56627 5.55888 20.63137 0.016185 -0.026261 0.011521 1.64771 2.99770 21.97257 -0.016466 0.016591 0.010555 5.17151 0.60858 20.63137 0.016185 -0.026261 0.011521 5.25295 7.94799 21.97257 -0.016466 0.016591 0.010555 2.99789 5.26068 23.10565 -0.009768 -0.011243 0.005068 3.20095 3.45708 19.37375 0.010409 0.011267 0.018775 6.60313 0.31038 23.10565 -0.009768 -0.011243 0.005068 6.80618 8.40737 19.37375 0.010409 0.011267 0.018775 1.11937 1.48408 16.75897 -0.006953 0.049394 0.002755 6.17440 7.88704 13.34269 -0.006393 0.009537 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15.33573 0.007549 0.018380 -0.001088 0.67851 2.42603 14.53325 -0.011416 -0.021626 0.021121 3.91328 2.17025 15.33573 0.007549 0.018380 -0.001088 4.28374 7.37633 14.53325 -0.011416 -0.021626 0.021121 0.96961 1.22047 19.93669 -0.003823 0.012634 -0.011225 0.95378 6.96259 21.55164 0.009349 0.005811 -0.003227 4.57484 6.17077 19.93669 -0.003823 0.012634 -0.011225 4.55902 2.01230 21.55164 0.009349 0.005811 -0.003227 1.91304 0.06759 20.54739 0.003782 -0.000296 -0.004936 1.86653 8.18437 21.54883 -0.011333 0.003346 0.009523 5.51827 5.01788 20.54739 0.003782 -0.000296 -0.004936 5.47176 3.23408 21.54883 -0.011333 0.003346 0.009523 0.74860 5.02098 20.45201 -0.002028 -0.000817 -0.001904 0.79485 3.27654 21.53457 0.003709 0.007846 0.014867 4.35383 0.07069 20.45201 -0.002028 -0.000817 -0.001904 4.40008 8.22684 21.53457 0.003709 0.007846 0.014867 1.73789 6.13412 19.81442 0.012645 0.021949 0.004405 1.66732 2.03443 21.73872 -0.011436 0.017724 0.000065 5.34312 1.18382 19.81442 0.012645 0.021949 0.004405 5.27255 6.98472 21.73872 -0.011436 0.017724 0.000065 2.46315 6.07741 23.07932 0.006624 -0.000109 0.013049 2.36392 3.16979 18.93204 -0.025095 0.011370 -0.002939 6.06838 1.12711 23.07932 0.006624 -0.000109 0.013049 5.96915 8.12008 18.93204 -0.025095 0.011370 -0.002939 6.16695 9.62318 23.74853 0.008534 0.011467 -0.004236 0.37105 8.11651 18.84006 0.020461 -0.006615 0.008016 2.56172 4.67289 23.74853 0.008534 0.011467 -0.004236 3.97629 3.16622 18.84006 0.020461 -0.006615 0.008016 ----------------------------------------------------------------------------------- total drift: 0.002956 0.005242 -0.001015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3417556284 eV energy without entropy= -505.3417556284 energy(sigma->0) = -505.34175563 d Force = 0.4587718E-03[-0.411E-04, 0.959E-03] d Energy = 0.4887108E-03-0.299E-04 d Force = 0.9816873E+01[ 0.982E+01, 0.982E+01] d Ewald = 0.9816872E+01 0.434E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1010117E-02 (-0.7652000E-02) number of electron 320.0000010 magnetization augmentation part 24.2975175 magnetization free energy = -0.499887080351E+03 energy without entropy= -0.499887080351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1454429E-03 (-0.1628172E-03) number of electron 320.0000010 magnetization augmentation part 24.2977907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 1.0459 free energy = -0.499887225794E+03 energy without entropy= -0.499887225794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9131560E-05 (-0.3628022E-05) number of electron 320.0000010 magnetization augmentation part 24.2977907 magnetization free energy = -0.499887216663E+03 energy without entropy= -0.499887216663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6937 2 -41.6937 3 -44.3648 4 -44.3648 5 -99.7793 6 -96.7470 7 -99.7793 8 -96.7470 9 -79.4931 10 -76.2214 11 -79.4931 12 -76.2214 13 -79.8768 14 -76.2738 15 -79.8768 16 -76.2738 17 -79.1385 18 -76.7933 19 -79.1385 20 -76.7933 21 -79.4916 22 -76.5506 23 -79.4916 24 -76.5506 25 -78.5843 26 -76.9895 27 -78.5843 28 -76.9895 29 -78.0832 30 -77.0640 31 -78.0832 32 -77.0640 33 -77.8597 34 -77.3746 35 -77.8597 36 -77.3746 37 -80.4424 38 -80.4049 39 -80.4424 40 -80.4049 41 -80.5023 42 -80.3259 43 -80.5023 44 -80.3259 45 -81.2061 46 -79.6189 47 -81.2061 48 -79.6189 49 -42.5129 50 -39.9778 51 -42.5129 52 -39.9778 53 -42.2263 54 -39.9279 55 -42.2263 56 -39.9279 57 -41.1204 58 -40.4241 59 -41.1204 60 -40.4241 61 -42.1084 62 -40.3815 63 -42.1084 64 -40.3815 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----------------------------------------------------------------------------------------------- -.630E+02 -.223E+01 0.197E+03 -.263E-12 -.760E-12 0.998E-12 0.630E+02 0.223E+01 -.197E+03 -.194E-01 0.190E-01 -.662E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11464 9.68574 15.15218 0.006051 -0.006402 0.004509 3.50940 4.73545 15.15218 0.006051 -0.006402 0.004509 6.75366 9.19986 21.21399 0.011604 -0.003760 0.004983 3.14843 4.24957 21.21399 0.011604 -0.003760 0.004983 3.16748 8.25026 19.03419 -0.004806 -0.027056 0.020195 4.17501 1.26788 12.83834 -0.009316 0.027158 -0.011434 6.77272 3.29996 19.03419 -0.004806 -0.027056 0.020195 0.56978 6.21818 12.83834 -0.009316 0.027158 -0.011434 0.81045 2.50653 18.92651 -0.024977 0.027426 -0.009318 6.66697 6.91903 12.19825 0.006014 0.007398 0.022681 4.41568 7.45683 18.92651 -0.024977 0.027426 -0.009318 3.06174 1.96874 12.19825 0.006014 0.007398 0.022681 3.10658 8.74844 20.53174 0.008421 -0.011270 -0.025898 4.47862 -0.02826 12.22878 -0.003345 0.014617 -0.014583 6.71182 3.79814 20.53174 0.008421 -0.011270 -0.025898 0.87338 4.92204 12.22878 -0.003345 0.014617 -0.014583 3.15904 9.44397 18.21377 -0.000399 0.002916 -0.008323 3.74833 0.97710 14.32164 -0.000564 -0.028326 -0.010848 6.76428 4.49367 18.21377 -0.000399 0.002916 -0.008323 0.14309 5.92740 14.32164 -0.000564 -0.028326 -0.010848 1.99997 7.36261 18.81379 0.002488 -0.005764 0.000747 5.38303 2.15204 12.90851 -0.019192 -0.019487 0.004189 5.60520 2.41232 18.81379 0.002488 -0.005764 0.000747 1.77779 7.10234 12.90851 -0.019192 -0.019487 0.004189 0.98982 0.52458 16.82460 0.016539 0.009670 -0.017805 5.77148 8.54231 14.00692 0.007637 -0.009062 -0.004569 4.59505 5.47487 16.82460 0.016539 0.009670 -0.017805 2.16625 3.59201 14.00692 0.007637 -0.009062 -0.004569 1.76774 5.01339 16.26014 0.005961 -0.003633 0.022510 5.03675 4.61451 13.88579 -0.006057 -0.001188 0.018024 5.37297 0.06309 16.26014 0.005961 -0.003633 0.022510 1.43152 9.56480 13.88579 -0.006057 -0.001188 0.018024 0.60088 7.83282 16.01060 0.005428 -0.030156 -0.022323 7.07072 1.94056 14.81438 -0.010159 -0.001720 -0.032134 4.20612 2.88253 16.01060 0.005428 -0.030156 -0.022323 3.46548 6.89086 14.81438 -0.010159 -0.001720 -0.032134 1.10480 0.62250 20.73962 -0.003929 -0.010419 -0.008798 1.01958 7.86140 21.97304 0.020355 0.015479 0.008961 4.71003 5.57279 20.73962 -0.003929 -0.010419 -0.008798 4.62481 2.91111 21.97304 0.020355 0.015479 0.008961 1.56649 5.55903 20.63157 0.018568 -0.022233 0.013372 1.64757 2.99821 21.97288 -0.016724 0.016015 0.010302 5.17173 0.60874 20.63157 0.018568 -0.022233 0.013372 5.25280 7.94851 21.97288 -0.016724 0.016015 0.010302 2.99818 5.26028 23.10596 -0.008314 -0.015211 0.008401 3.20100 3.45678 19.37403 0.008101 0.010399 0.020155 6.60341 0.30999 23.10596 -0.008314 -0.015211 0.008401 6.80623 8.40708 19.37403 0.008101 0.010399 0.020155 1.11964 1.48498 16.75841 -0.006569 0.038101 0.003745 6.17440 7.88692 13.34209 -0.008960 0.014787 -0.012089 4.72488 6.43528 16.75841 -0.006569 0.038101 0.003745 2.56917 2.93663 13.34209 -0.008960 0.014787 -0.012089 1.81115 0.15004 17.20826 0.024976 -0.012986 -0.000064 5.22468 9.08860 13.34026 -0.002451 0.011502 -0.004158 5.41638 5.10034 17.20826 0.024976 -0.012986 -0.000064 1.61945 4.13830 13.34026 -0.002451 0.011502 -0.004158 1.08548 5.19857 15.54422 -0.008509 0.013900 -0.013767 5.89461 5.10200 14.00737 0.002336 0.010438 0.007314 4.69072 0.24827 15.54422 -0.008509 0.013900 -0.013767 2.28938 0.15170 14.00737 0.002336 0.010438 0.007314 1.74157 5.80176 16.83167 -0.015439 -0.014193 -0.018569 5.19631 3.80906 13.32734 -0.008061 -0.037675 -0.010326 5.34681 0.85146 16.83167 -0.015439 -0.014193 -0.018569 1.59108 8.75935 13.32734 -0.008061 -0.037675 -0.010326 1.56011 7.89473 15.81315 -0.005891 -0.010810 0.001303 6.43393 2.03886 14.02063 0.012117 -0.027389 0.014492 5.16534 2.94443 15.81315 -0.005891 -0.010810 0.001303 2.82870 6.98916 14.02063 0.012117 -0.027389 0.014492 0.30793 7.12018 15.33561 0.007478 0.018880 0.000811 0.67872 2.42607 14.53310 -0.010660 -0.021867 0.021364 3.91317 2.16988 15.33561 0.007478 0.018880 0.000811 4.28396 7.37636 14.53310 -0.010660 -0.021867 0.021364 0.96970 1.22061 19.93655 -0.003673 0.010480 -0.009686 0.95440 6.96297 21.55187 0.007996 0.006335 -0.001747 4.57494 6.17090 19.93655 -0.003673 0.010480 -0.009686 4.55963 2.01268 21.55187 0.007996 0.006335 -0.001747 1.91321 0.06771 20.54718 0.004475 -0.001446 -0.005091 1.86683 8.18478 21.54954 -0.009233 0.005467 0.007946 5.51845 5.01801 20.54718 0.004475 -0.001446 -0.005091 5.47207 3.23448 21.54954 -0.009233 0.005467 0.007946 0.74884 5.02130 20.45206 -0.005158 -0.002786 -0.003185 0.79485 3.27706 21.53462 0.002184 0.008838 0.014277 4.35408 0.07101 20.45206 -0.005158 -0.002786 -0.003185 4.40009 8.22735 21.53462 0.002184 0.008838 0.014277 1.73805 6.13470 19.81492 0.012332 0.020165 0.002938 1.66714 2.03502 21.73878 -0.010374 0.016072 0.000493 5.34328 1.18441 19.81492 0.012332 0.020165 0.002938 5.27238 6.98531 21.73878 -0.010374 0.016072 0.000493 2.46360 6.07705 23.07976 0.005213 0.002962 0.012621 2.36377 3.17022 18.93206 -0.019841 0.010887 -0.002691 6.06884 1.12675 23.07976 0.005213 0.002962 0.012621 5.96900 8.12051 18.93206 -0.019841 0.010887 -0.002691 6.16740 9.62308 23.74928 0.009977 0.011986 -0.006618 0.37137 8.11637 18.84054 0.016349 -0.007035 0.007693 2.56217 4.67279 23.74928 0.009977 0.011986 -0.006618 3.97660 3.16608 18.84054 0.016349 -0.007035 0.007693 ----------------------------------------------------------------------------------- total drift: 0.002297 0.011494 0.002732 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3424406907 eV energy without entropy= -505.3424406907 energy(sigma->0) = -505.34244069 d Force = 0.6624048E-03[ 0.596E-03, 0.729E-03] d Energy = 0.6850623E-03-0.227E-04 d Force = 0.5322794E+01[ 0.532E+01, 0.532E+01] d Ewald = 0.5322795E+01-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000685 1 .order -0.000662 -0.000729 -0.000596 (g-gl).g = 0.384E-02 g.g = 0.377E-02 gl.gl = 0.361E-02 g(Force) = 0.377E-02 g(Stress)= 0.000E+00 ortho =-0.103E-03 gamma = 1.06139 trial = 0.19935 opt step = 0.79741 (harmonic = 1.09261) maximal distance =0.00361013 next E = -505.343753 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1308745E-02 (-0.6851483E-01) number of electron 320.0000010 magnetization augmentation part 24.2969243 magnetization free energy = -0.499888534540E+03 energy without entropy= -0.499888534540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1265713E-02 (-0.1428594E-02) number of electron 320.0000010 magnetization augmentation part 24.2977702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 1.0544 free energy = -0.499889800253E+03 energy without entropy= -0.499889800253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8658741E-04 (-0.3234804E-04) number of electron 320.0000010 magnetization augmentation part 24.2968338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 0.9940 1.8154 free energy = -0.499889713665E+03 energy without entropy= -0.499889713665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1535052E-04 (-0.1666437E-04) number of electron 320.0000010 magnetization augmentation part 24.2967295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 2.2531 0.9849 0.9849 free energy = -0.499889698315E+03 energy without entropy= -0.499889698315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4623435E-06 (-0.2906321E-05) number of electron 320.0000010 magnetization augmentation part 24.2967295 magnetization free energy = -0.499889698777E+03 energy without entropy= -0.499889698777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6908 2 -41.6908 3 -44.3623 4 -44.3623 5 -99.7768 6 -96.7490 7 -99.7768 8 -96.7490 9 -79.4952 10 -76.2347 11 -79.4952 12 -76.2347 13 -79.8692 14 -76.2683 15 -79.8692 16 -76.2683 17 -79.1251 18 -76.7877 19 -79.1251 20 -76.7877 21 -79.4989 22 -76.5523 23 -79.4989 24 -76.5523 25 -78.5722 26 -76.9865 27 -78.5722 28 -76.9865 29 -78.0831 30 -77.0583 31 -78.0831 32 -77.0583 33 -77.8580 34 -77.3696 35 -77.8580 36 -77.3696 37 -80.4375 38 -80.4038 39 -80.4375 40 -80.4038 41 -80.5008 42 -80.3260 43 -80.5008 44 -80.3260 45 -81.2073 46 -79.6152 47 -81.2073 48 -79.6152 49 -42.4946 50 -39.9670 51 -42.4946 52 -39.9670 53 -42.2109 54 -39.9306 55 -42.2109 56 -39.9306 57 -41.1191 58 -40.4225 59 -41.1191 60 -40.4225 61 -42.1236 62 -40.3733 63 -42.1236 64 -40.3733 65 -41.8285 66 -40.2046 67 -41.8285 68 -40.2046 69 -40.6556 70 -40.8874 71 -40.6556 72 -40.8874 73 -43.3680 74 -43.8939 75 -43.3680 76 -43.8939 77 -43.7611 78 -43.7721 79 -43.7611 80 -43.7721 81 -43.9040 82 -43.7286 83 -43.9040 84 -43.7286 85 -43.3306 86 -43.8077 87 -43.3306 88 -43.8077 89 -44.9806 90 -42.9475 91 -44.9806 92 -42.9475 93 -45.0206 94 -43.0222 95 -45.0206 96 -43.0222 E-fermi : -2.3267 XC(G=0): -4.2094 alpha+bet : -3.1374 Fermi energy: -2.3266847520 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288560 Edisp (eV): -5.45382 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 81066.44821 81508.35191-88152.76959 -472.35996 153.65487 602.07377 Hartree 85810.51997 86173.71600-80308.84377 -331.79264 84.82553 345.37963 E(xc) -1471.29428 -1470.87752 -1474.32570 -0.51832 0.12505 1.81245 Local ************************164099.85134 796.29889 -219.91771 -903.90461 n-local -841.43584 -836.60499 -859.09033 -2.55414 -2.51393 2.69460 augment 207.62054 208.52455 219.69426 0.28018 -1.33188 -2.55858 Kinetic 6077.16441 6081.78180 6266.77988 6.97416 -13.92567 -45.04642 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82583 -6.87273 -5.87434 0.15770 -0.11619 0.16148 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0.353E+02 0.476E+02 -.244E+03 -.388E+02 -.528E+02 0.249E+03 0.357E+01 0.522E+01 -.554E+01 0.206E-03 0.691E-04 0.496E-03 -.343E+02 0.186E+02 -.262E+01 0.406E+02 -.209E+02 -.169E+01 -.633E+01 0.230E+01 0.430E+01 0.761E-04 -.277E-04 0.310E-03 0.353E+02 0.476E+02 -.244E+03 -.388E+02 -.528E+02 0.249E+03 0.357E+01 0.522E+01 -.554E+01 0.206E-03 0.691E-04 0.496E-03 -.343E+02 0.186E+02 -.262E+01 0.406E+02 -.209E+02 -.169E+01 -.633E+01 0.230E+01 0.430E+01 0.761E-04 -.277E-04 0.310E-03 ----------------------------------------------------------------------------------------------- -.626E+02 -.292E+01 0.197E+03 0.128E-12 0.465E-12 -.111E-11 0.626E+02 0.292E+01 -.197E+03 0.335E-04 0.365E-02 -.135E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11331 9.68563 15.15128 0.020038 -0.005624 0.010808 3.50808 4.73533 15.15128 0.020038 -0.005624 0.010808 6.75366 9.20009 21.21506 0.017260 -0.003612 -0.002664 3.14842 4.24979 21.21506 0.017260 -0.003612 -0.002664 3.16674 8.24919 19.03363 0.002868 0.086080 0.001444 4.17406 1.26776 12.83759 0.035829 -0.038005 0.016525 6.77197 3.29890 19.03363 0.002868 0.086080 0.001444 0.56882 6.21806 12.83759 0.035829 -0.038005 0.016525 0.80973 2.50705 18.92591 -0.003925 0.002805 -0.009650 6.66683 6.92049 12.19914 -0.016491 0.017279 0.000781 4.41497 7.45734 18.92591 -0.003925 0.002805 -0.009650 3.06159 1.97020 12.19914 -0.016491 0.017279 0.000781 3.10704 8.74914 20.53142 0.001516 -0.023560 -0.039941 4.47762 -0.02856 12.22663 -0.015906 0.052594 -0.009434 6.71228 3.79884 20.53142 0.001516 -0.023560 -0.039941 0.87239 4.92173 12.22663 -0.015906 0.052594 -0.009434 3.15856 9.44400 18.21242 -0.007868 -0.055648 0.029051 3.74740 0.97419 14.32084 0.002031 -0.006893 -0.023201 6.76379 4.49371 18.21242 -0.007868 -0.055648 0.029051 0.14217 5.92449 14.32084 0.002031 -0.006893 -0.023201 1.99921 7.36219 18.81366 -0.006587 -0.016043 0.002971 5.38294 2.15097 12.90911 -0.030638 -0.021805 0.000891 5.60444 2.41189 18.81366 -0.006587 -0.016043 0.002971 1.77771 7.10127 12.90911 -0.030638 -0.021805 0.000891 0.99072 0.52672 16.82334 0.020231 0.021000 -0.017775 5.77154 8.54288 14.00571 0.022124 -0.031238 -0.015799 4.59596 5.47701 16.82334 0.020231 0.021000 -0.017775 2.16630 3.59259 14.00571 0.022124 -0.031238 -0.015799 1.76729 5.01276 16.25937 0.004638 -0.052783 -0.011701 5.03704 4.61283 13.88688 -0.038160 -0.022133 0.008317 5.37252 0.06246 16.25937 0.004638 -0.052783 -0.011701 1.43181 9.56312 13.88688 -0.038160 -0.022133 0.008317 0.59984 7.83118 16.01125 -0.008039 -0.031879 -0.028144 7.07184 1.94019 14.81440 -0.029649 0.001072 -0.056125 4.20508 2.88089 16.01125 -0.008039 -0.031879 -0.028144 3.46661 6.89048 14.81440 -0.029649 0.001072 -0.056125 1.10496 0.62232 20.73893 -0.007528 0.002533 -0.009907 1.02047 7.86246 21.97437 0.013069 0.003231 0.008039 4.71019 5.57261 20.73893 -0.007528 0.002533 -0.009907 4.62570 2.91216 21.97437 0.013069 0.003231 0.008039 1.56716 5.55948 20.63217 0.026827 -0.013379 0.020868 1.64714 2.99975 21.97380 -0.015740 0.006481 0.008430 5.17240 0.60919 20.63217 0.026827 -0.013379 0.020868 5.25238 7.95004 21.97380 -0.015740 0.006481 0.008430 2.99904 5.25910 23.10690 -0.007195 -0.019380 0.015006 3.20114 3.45591 19.37486 0.000733 0.011530 0.023157 6.60427 0.30881 23.10690 -0.007195 -0.019380 0.015006 6.80638 8.40621 19.37486 0.000733 0.011530 0.023157 1.12045 1.48769 16.75676 -0.005201 0.005034 0.005730 6.17443 7.88656 13.34030 -0.017193 0.031881 0.006781 4.72568 6.43799 16.75676 -0.005201 0.005034 0.005730 2.56919 2.93626 13.34030 -0.017193 0.031881 0.006781 1.81105 0.15115 17.20892 0.017231 -0.001549 -0.005053 5.22546 9.08879 13.33892 -0.012348 0.018788 -0.009143 5.41629 5.10144 17.20892 0.017231 -0.001549 -0.005053 1.62023 4.13849 13.33892 -0.012348 0.018788 -0.009143 1.08338 5.19582 15.54455 -0.004396 0.012894 -0.018913 5.89365 5.10165 14.00783 0.026032 0.012324 0.006576 4.68862 0.24552 15.54455 -0.004396 0.012894 -0.018913 2.28842 0.15135 14.00783 0.026032 0.012324 0.006576 1.74034 5.80074 16.82914 -0.016006 0.036259 0.022695 5.19512 3.80775 13.32679 -0.000299 -0.021942 0.002463 5.34557 0.85045 16.82914 -0.016006 0.036259 0.022695 1.58988 8.75805 13.32679 -0.000299 -0.021942 0.002463 1.55895 7.89367 15.81477 0.004781 -0.007549 -0.002678 6.43474 2.03792 14.01999 0.022219 -0.026724 0.033836 5.16419 2.94337 15.81477 0.004781 -0.007549 -0.002678 2.82950 6.98822 14.01999 0.022219 -0.026724 0.033836 0.30760 7.11907 15.33524 0.007394 0.020404 0.006991 0.67936 2.42618 14.53268 -0.008820 -0.022307 0.022291 3.91284 2.16878 15.33524 0.007394 0.020404 0.006991 4.28460 7.37647 14.53268 -0.008820 -0.022307 0.022291 0.97000 1.22102 19.93613 -0.003000 0.003464 -0.004316 0.95623 6.96411 21.55254 0.004558 0.008704 0.002870 4.57523 6.17132 19.93613 -0.003000 0.003464 -0.004316 4.56147 2.01382 21.55254 0.004558 0.008704 0.002870 1.91374 0.06810 20.54657 0.005743 -0.004028 -0.005454 1.86774 8.18600 21.55166 -0.001418 0.012679 0.003122 5.51898 5.01840 20.54657 0.005743 -0.004028 -0.005454 5.47297 3.23570 21.55166 -0.001418 0.012679 0.003122 0.74958 5.02226 20.45221 -0.014648 -0.008599 -0.007187 0.79488 3.27859 21.53476 -0.003681 0.012592 0.012153 4.35482 0.07196 20.45221 -0.014648 -0.008599 -0.007187 4.40011 8.22888 21.53476 -0.003681 0.012592 0.012153 1.73854 6.13645 19.81641 0.011440 0.015462 -0.002090 1.66662 2.03679 21.73896 -0.007543 0.012488 0.001997 5.34377 1.18615 19.81641 0.011440 0.015462 -0.002090 5.27186 6.98709 21.73896 -0.007543 0.012488 0.001997 2.46496 6.07597 23.08109 0.001209 0.011933 0.011855 2.36333 3.17151 18.93210 -0.003137 0.010207 -0.001645 6.07020 1.12567 23.08109 0.001209 0.011933 0.011855 5.96856 8.12180 18.93210 -0.003137 0.010207 -0.001645 6.16875 9.62278 23.75151 0.013927 0.013006 -0.011954 0.37231 8.11596 18.84196 0.003719 -0.008043 0.007124 2.56351 4.67248 23.75151 0.013927 0.013006 -0.011954 3.97755 3.16567 18.84196 0.003719 -0.008043 0.007124 ----------------------------------------------------------------------------------- total drift: -0.002602 -0.001183 -0.002639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3435208579 eV energy without entropy= -505.3435208579 energy(sigma->0) = -505.34352086 d Force = 0.1073026E-02[ 0.358E-03, 0.179E-02] d Energy = 0.1080167E-02-0.714E-05 d Force = 0.1597363E+02[ 0.160E+02, 0.160E+02] d Ewald = 0.1597363E+02 0.678E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1182550E-02 (-0.1275041E-01) number of electron 320.0000010 magnetization augmentation part 24.2974401 magnetization free energy = -0.499890880865E+03 energy without entropy= -0.499890880865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2538367E-03 (-0.2774514E-03) number of electron 320.0000010 magnetization augmentation part 24.2971827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 1.0653 free energy = -0.499891134701E+03 energy without entropy= -0.499891134701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1667909E-04 (-0.5374202E-05) number of electron 320.0000010 magnetization augmentation part 24.2972634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 1.0118 1.9438 free energy = -0.499891118022E+03 energy without entropy= -0.499891118022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1850094E-05 (-0.3280641E-05) number of electron 320.0000010 magnetization augmentation part 24.2972634 magnetization free energy = -0.499891116172E+03 energy without entropy= -0.499891116172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6895 2 -41.6895 3 -44.3617 4 -44.3617 5 -99.7759 6 -96.7465 7 -99.7759 8 -96.7465 9 -79.4924 10 -76.2287 11 -79.4924 12 -76.2287 13 -79.8704 14 -76.2674 15 -79.8704 16 -76.2674 17 -79.1285 18 -76.7859 19 -79.1285 20 -76.7859 21 -79.4961 22 -76.5522 23 -79.4961 24 -76.5522 25 -78.5707 26 -76.9850 27 -78.5707 28 -76.9850 29 -78.0827 30 -77.0550 31 -78.0827 32 -77.0550 33 -77.8591 34 -77.3701 35 -77.8591 36 -77.3701 37 -80.4368 38 -80.4049 39 -80.4368 40 -80.4049 41 -80.4992 42 -80.3268 43 -80.4992 44 -80.3268 45 -81.2082 46 -79.6135 47 -81.2082 48 -79.6135 49 -42.4923 50 -39.9653 51 -42.4923 52 -39.9653 53 -42.2069 54 -39.9292 55 -42.2069 56 -39.9292 57 -41.1168 58 -40.4146 59 -41.1168 60 -40.4146 61 -42.1196 62 -40.3685 63 -42.1196 64 -40.3685 65 -41.8290 66 -40.2100 67 -41.8290 68 -40.2100 69 -40.6608 70 -40.8890 71 -40.6608 72 -40.8890 73 -43.3664 74 -43.8941 75 -43.3664 76 -43.8941 77 -43.7597 78 -43.7754 79 -43.7597 80 -43.7754 81 -43.9015 82 -43.7307 83 -43.9015 84 -43.7307 85 -43.3261 86 -43.8090 87 -43.3261 88 -43.8090 89 -44.9803 90 -42.9439 91 -44.9803 92 -42.9439 93 -45.0257 94 -43.0184 95 -45.0257 96 -43.0184 E-fermi : -2.3263 XC(G=0): -4.2108 alpha+bet : -3.1374 Fermi energy: -2.3262821812 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2186 2.00000 2 -28.1996 2.00000 3 -25.9282 2.00000 4 -25.9126 2.00000 5 -25.4320 2.00000 6 -25.3482 2.00000 7 -25.2374 2.00000 8 -25.2032 2.00000 9 -25.1789 2.00000 10 -25.1624 2.00000 11 -25.1465 2.00000 12 -24.9119 2.00000 13 -24.7920 2.00000 14 -24.7438 2.00000 15 -24.3366 2.00000 16 -24.3305 2.00000 17 -24.1041 2.00000 18 -24.0699 2.00000 19 -24.0397 2.00000 20 -24.0286 2.00000 21 -23.8031 2.00000 22 -23.7078 2.00000 23 -23.3015 2.00000 24 -23.2811 2.00000 25 -22.8584 2.00000 26 -22.8412 2.00000 27 -22.5325 2.00000 28 -22.4972 2.00000 29 -22.0205 2.00000 30 -21.9968 2.00000 31 -21.8040 2.00000 32 -21.7683 2.00000 33 -21.6643 2.00000 34 -21.6035 2.00000 35 -21.1580 2.00000 36 -20.9824 2.00000 37 -20.9293 2.00000 38 -20.8211 2.00000 39 -20.7706 2.00000 40 -20.7153 2.00000 41 -14.5193 2.00000 42 -14.1542 2.00000 43 -13.7408 2.00000 44 -13.7005 2.00000 45 -13.5626 2.00000 46 -13.4775 2.00000 47 -13.2202 2.00000 48 -12.8789 2.00000 49 -12.6588 2.00000 50 -12.6312 2.00000 51 -12.5928 2.00000 52 -12.4821 2.00000 53 -12.3459 2.00000 54 -12.3106 2.00000 55 -11.6865 2.00000 56 -11.6550 2.00000 57 -11.5883 2.00000 58 -11.4670 2.00000 59 -11.4153 2.00000 60 -11.4100 2.00000 61 -11.3277 2.00000 62 -10.9235 2.00000 63 -10.8635 2.00000 64 -10.8462 2.00000 65 -10.7039 2.00000 66 -10.6644 2.00000 67 -10.5569 2.00000 68 -10.5508 2.00000 69 -10.3630 2.00000 70 -10.3163 2.00000 71 -10.2663 2.00000 72 -10.2271 2.00000 73 -10.1099 2.00000 74 -10.0397 2.00000 75 -9.9830 2.00000 76 -9.9278 2.00000 77 -9.8940 2.00000 78 -9.7457 2.00000 79 -9.7100 2.00000 80 -9.7059 2.00000 81 -9.5949 2.00000 82 -9.4691 2.00000 83 -9.4335 2.00000 84 -9.3506 2.00000 85 -9.3252 2.00000 86 -9.1286 2.00000 87 -8.7267 2.00000 88 -8.6092 2.00000 89 -8.5727 2.00000 90 -8.4385 2.00000 91 -8.4142 2.00000 92 -8.2641 2.00000 93 -8.2633 2.00000 94 -8.1885 2.00000 95 -8.0689 2.00000 96 -8.0566 2.00000 97 -7.9834 2.00000 98 -7.9243 2.00000 99 -7.8596 2.00000 100 -7.7797 2.00000 101 -7.7088 2.00000 102 -7.6940 2.00000 103 -7.6762 2.00000 104 -7.6527 2.00000 105 -7.6406 2.00000 106 -7.5957 2.00000 107 -7.5405 2.00000 108 -7.5284 2.00000 109 -7.4565 2.00000 110 -7.4499 2.00000 111 -7.4422 2.00000 112 -7.4055 2.00000 113 -7.3221 2.00000 114 -7.3075 2.00000 115 -7.2547 2.00000 116 -7.2404 2.00000 117 -7.2197 2.00000 118 -7.0898 2.00000 119 -7.0771 2.00000 120 -6.8658 2.00000 121 -6.7446 2.00000 122 -6.7412 2.00000 123 -6.5846 2.00000 124 -6.4642 2.00000 125 -6.4112 2.00000 126 -6.3024 2.00000 127 -6.1274 2.00000 128 -5.9910 2.00000 129 -5.9756 2.00000 130 -5.8793 2.00000 131 -5.8056 2.00000 132 -5.7193 2.00000 133 -5.6062 2.00000 134 -5.4969 2.00000 135 -5.3524 2.00000 136 -5.2808 2.00000 137 -5.2242 2.00000 138 -5.1533 2.00000 139 -5.0951 2.00000 140 -4.9240 2.00000 141 -4.8892 2.00000 142 -4.8124 2.00000 143 -4.7349 2.00000 144 -4.6222 2.00000 145 -4.5795 2.00000 146 -4.4734 2.00000 147 -4.4719 2.00000 148 -4.4450 2.00000 149 -4.4294 2.00000 150 -4.3419 2.00000 151 -4.2522 2.00000 152 -4.2330 2.00000 153 -3.9066 2.00000 154 -3.8197 2.00000 155 -3.0094 2.00000 156 -2.9851 2.00000 157 -2.9644 2.00000 158 -2.8760 2.00000 159 -2.6463 2.00000 160 -2.6371 2.00000 161 -1.0800 0.00000 162 0.2170 0.00000 163 0.3829 0.00000 164 0.8330 0.00000 165 1.4084 0.00000 166 1.5291 0.00000 167 2.0542 0.00000 168 2.1425 0.00000 169 2.2701 0.00000 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0.995E-04 ----------------------------------------------------------------------------------------------- -.622E+02 -.305E+01 0.197E+03 -.604E-12 -.142E-13 0.112E-11 0.622E+02 0.306E+01 -.197E+03 -.107E-01 -.211E-02 0.458E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11301 9.68554 15.15105 0.021995 -0.006336 0.011834 3.50778 4.73524 15.15105 0.021995 -0.006336 0.011834 6.75379 9.20013 21.21541 0.017411 -0.003024 -0.004522 3.14856 4.24984 21.21541 0.017411 -0.003024 -0.004522 3.16650 8.24951 19.03345 0.001092 0.047201 0.009982 4.17401 1.26742 12.83746 0.010218 -0.018192 0.013152 6.77173 3.29921 19.03345 0.001092 0.047201 0.009982 0.56878 6.21771 12.83746 0.010218 -0.018192 0.013152 0.80945 2.50725 18.92563 -0.002302 0.002467 -0.009156 6.66665 6.92113 12.19945 -0.003263 0.003625 0.004148 4.41469 7.45754 18.92563 -0.002302 0.002467 -0.009156 3.06141 1.97084 12.19945 -0.003263 0.003625 0.004148 3.10721 8.74919 20.53100 -0.001978 -0.018272 -0.032388 4.47715 -0.02825 12.22582 -0.009593 0.035640 -0.013796 6.71245 3.79890 20.53100 -0.001978 -0.018272 -0.032388 0.87192 4.92204 12.22582 -0.009593 0.035640 -0.013796 3.15833 9.44357 18.21219 -0.010994 -0.029734 0.012217 3.74710 0.97313 14.32038 0.002501 -0.003955 -0.018464 6.76356 4.49328 18.21219 -0.010994 -0.029734 0.012217 0.14186 5.92342 14.32038 0.002501 -0.003955 -0.018464 1.99889 7.36191 18.81364 0.002521 -0.005073 0.006152 5.38267 2.15043 12.90932 -0.020907 -0.015281 0.000179 5.60413 2.41162 18.81364 0.002521 -0.005073 0.006152 1.77744 7.10072 12.90932 -0.020907 -0.015281 0.000179 0.99120 0.52763 16.82277 0.022443 0.012116 -0.014876 5.77173 8.54283 14.00517 0.009988 -0.016793 -0.011717 4.59643 5.47792 16.82277 0.022443 0.012116 -0.014876 2.16649 3.59254 14.00517 0.009988 -0.016793 -0.011717 1.76717 5.01212 16.25901 -0.002963 -0.036827 -0.006287 5.03684 4.61207 13.88732 -0.025404 -0.019518 0.003330 5.37240 0.06182 16.25901 -0.002963 -0.036827 -0.006287 1.43160 9.56237 13.88732 -0.025404 -0.019518 0.003330 0.59942 7.83036 16.01125 -0.005598 -0.020078 -0.019460 7.07200 1.94006 14.81396 -0.024399 -0.004565 -0.038839 4.20466 2.88007 16.01125 -0.005598 -0.020078 -0.019460 3.46676 6.89036 14.81396 -0.024399 -0.004565 -0.038839 1.10495 0.62227 20.73861 -0.003626 0.002356 -0.008148 1.02088 7.86285 21.97490 0.009371 -0.000356 0.007835 4.71019 5.57257 20.73861 -0.003626 0.002356 -0.008148 4.62612 2.91255 21.97490 0.009371 -0.000356 0.007835 1.56761 5.55953 20.63254 0.018005 -0.012307 0.014486 1.64687 3.00033 21.97419 -0.013129 0.003440 0.008545 5.17284 0.60924 20.63254 0.018005 -0.012307 0.014486 5.25211 7.95063 21.97419 -0.013129 0.003440 0.008545 2.99928 5.25854 23.10734 -0.003050 -0.003090 0.005008 3.20120 3.45570 19.37534 -0.001324 0.008046 0.016924 6.60451 0.30825 23.10734 -0.003050 -0.003090 0.005008 6.80643 8.40600 19.37534 -0.001324 0.008046 0.016924 1.12068 1.48867 16.75623 -0.003068 0.000912 0.006857 6.17430 7.88669 13.33973 -0.011195 0.023496 -0.000050 4.72592 6.43896 16.75623 -0.003068 0.000912 0.006857 2.56906 2.93639 13.33973 -0.011195 0.023496 -0.000050 1.81116 0.15152 17.20911 0.009784 0.005925 -0.009551 5.22563 9.08900 13.33839 -0.009328 0.013697 -0.004261 5.41639 5.10181 17.20911 0.009784 0.005925 -0.009551 1.62040 4.13871 13.33839 -0.009328 0.013697 -0.004261 1.08262 5.19497 15.54452 0.001039 0.009984 -0.018190 5.89352 5.10163 14.00805 0.015434 0.003274 0.003422 4.68785 0.24468 15.54452 0.001039 0.009984 -0.018190 2.28829 0.15133 14.00805 0.015434 0.003274 0.003422 1.73978 5.80068 16.82844 -0.014002 0.025014 0.017150 5.19470 3.80712 13.32662 0.000254 -0.014616 0.008277 5.34502 0.85038 16.82844 -0.014002 0.025014 0.017150 1.58947 8.75742 13.32662 0.000254 -0.014616 0.008277 1.55859 7.89324 15.81531 0.005067 -0.007427 -0.004342 6.43520 2.03739 14.02004 0.013812 -0.022435 0.021585 5.16382 2.94294 15.81531 0.005067 -0.007427 -0.004342 2.82996 6.98768 14.02004 0.013812 -0.022435 0.021585 0.30755 7.11886 15.33517 0.003606 0.011903 0.000102 0.67951 2.42604 14.53270 -0.005355 -0.019656 0.018624 3.91278 2.16856 15.33517 0.003606 0.011903 0.000102 4.28475 7.37634 14.53270 -0.005355 -0.019656 0.018624 0.97008 1.22119 19.93595 -0.003913 0.003356 -0.004977 0.95690 6.96457 21.55280 0.003736 0.008237 0.003769 4.57531 6.17149 19.93595 -0.003913 0.003356 -0.004977 4.56214 2.01428 21.55280 0.003736 0.008237 0.003769 1.91397 0.06820 20.54632 0.001657 -0.001892 -0.004606 1.86804 8.18652 21.55242 0.001521 0.014226 0.001011 5.51921 5.01850 20.54632 0.001657 -0.001892 -0.004606 5.47327 3.23623 21.55242 0.001521 0.014226 0.001011 0.74972 5.02252 20.45220 -0.007106 -0.004541 -0.005120 0.79486 3.27922 21.53491 -0.006404 0.013445 0.010470 4.35495 0.07222 20.45220 -0.007106 -0.004541 -0.005120 4.40009 8.22951 21.53491 -0.006404 0.013445 0.010470 1.73880 6.13717 19.81691 0.011855 0.011964 0.000738 1.66638 2.03751 21.73903 -0.007019 0.009892 0.001972 5.34403 1.18688 19.81691 0.011855 0.011964 0.000738 5.27162 6.98780 21.73903 -0.007019 0.009892 0.001972 2.46544 6.07569 23.08164 0.004169 0.007584 0.011592 2.36315 3.17203 18.93211 0.004135 0.010842 0.001300 6.07068 1.12539 23.08164 0.004169 0.007584 0.011592 5.96838 8.12233 18.93211 0.004135 0.010842 0.001300 6.16933 9.62277 23.75219 0.007007 0.002717 -0.002119 0.37267 8.11575 18.84251 -0.002701 -0.007395 0.010208 2.56409 4.67248 23.75219 0.007007 0.002717 -0.002119 3.97791 3.16546 18.84251 -0.002701 -0.007395 0.010208 ----------------------------------------------------------------------------------- total drift: 0.007335 0.012043 0.008065 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3443782929 eV energy without entropy= -505.3443782929 energy(sigma->0) = -505.34437829 d Force = 0.8290182E-03[ 0.679E-03, 0.979E-03] d Energy = 0.8574349E-03-0.284E-04 d Force = 0.5860583E+01[ 0.586E+01, 0.586E+01] d Ewald = 0.5860583E+01 0.159E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000857 1 .order -0.000829 -0.000979 -0.000679 (g-gl).g = 0.473E-02 g.g = 0.519E-02 gl.gl = 0.377E-02 g(Force) = 0.519E-02 g(Stress)= 0.000E+00 ortho = 0.599E-03 gamma = 1.25551 trial = 0.16476 opt step = 0.53790 (harmonic = 0.53790) maximal distance =0.00318807 next E = -505.345119 (d E = -0.00160) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1082943E-02 (-0.6548650E-01) number of electron 320.0000010 magnetization augmentation part 24.2986540 magnetization free energy = -0.499892200965E+03 energy without entropy= -0.499892200965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1281374E-02 (-0.1418597E-02) number of electron 320.0000010 magnetization augmentation part 24.2981092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 1.0611 free energy = -0.499893482339E+03 energy without entropy= -0.499893482339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9517085E-04 (-0.2842165E-04) number of electron 320.0000010 magnetization augmentation part 24.2982298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 1.0127 1.9327 free energy = -0.499893387168E+03 energy without entropy= -0.499893387168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1781001E-04 (-0.1812567E-04) number of electron 320.0000010 magnetization augmentation part 24.2983694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.1615 0.9949 0.9949 free energy = -0.499893369358E+03 energy without entropy= -0.499893369358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5138281E-06 (-0.3347255E-05) number of electron 320.0000010 magnetization augmentation part 24.2983694 magnetization free energy = -0.499893369872E+03 energy without entropy= -0.499893369872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6882 2 -41.6882 3 -44.3614 4 -44.3614 5 -99.7767 6 -96.7415 7 -99.7767 8 -96.7415 9 -79.4869 10 -76.2176 11 -79.4869 12 -76.2176 13 -79.8741 14 -76.2682 15 -79.8741 16 -76.2682 17 -79.1382 18 -76.7818 19 -79.1382 20 -76.7818 21 -79.4932 22 -76.5483 23 -79.4932 24 -76.5483 25 -78.5668 26 -76.9800 27 -78.5668 28 -76.9800 29 -78.0838 30 -77.0472 31 -78.0838 32 -77.0472 33 -77.8634 34 -77.3725 35 -77.8634 36 -77.3725 37 -80.4355 38 -80.4099 39 -80.4355 40 -80.4099 41 -80.4974 42 -80.3313 43 -80.4974 44 -80.3313 45 -81.2114 46 -79.6109 47 -81.2114 48 -79.6109 49 -42.4887 50 -39.9612 51 -42.4887 52 -39.9612 53 -42.2007 54 -39.9253 55 -42.2007 56 -39.9253 57 -41.1123 58 -40.3972 59 -41.1123 60 -40.3972 61 -42.1122 62 -40.3578 63 -42.1122 64 -40.3578 65 -41.8323 66 -40.2236 67 -41.8323 68 -40.2236 69 -40.6737 70 -40.8935 71 -40.6737 72 -40.8935 73 -43.3645 74 -43.8967 75 -43.3645 76 -43.8967 77 -43.7578 78 -43.7843 79 -43.7578 80 -43.7843 81 -43.8972 82 -43.7369 83 -43.8972 84 -43.7369 85 -43.3176 86 -43.8142 87 -43.3176 88 -43.8142 89 -44.9808 90 -42.9372 91 -44.9808 92 -42.9372 93 -45.0374 94 -43.0112 95 -45.0374 96 -43.0112 E-fermi : -2.3280 XC(G=0): -4.2153 alpha+bet : -3.1374 Fermi energy: -2.3279616403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2234 2.00000 2 -28.2045 2.00000 3 -25.9334 2.00000 4 -25.9180 2.00000 5 -25.4335 2.00000 6 -25.3481 2.00000 7 -25.2364 2.00000 8 -25.2019 2.00000 9 -25.1775 2.00000 10 -25.1621 2.00000 11 -25.1496 2.00000 12 -24.9135 2.00000 13 -24.7938 2.00000 14 -24.7458 2.00000 15 -24.3358 2.00000 16 -24.3296 2.00000 17 -24.0969 2.00000 18 -24.0645 2.00000 19 -24.0433 2.00000 20 -24.0334 2.00000 21 -23.8106 2.00000 22 -23.7126 2.00000 23 -23.2953 2.00000 24 -23.2746 2.00000 25 -22.8572 2.00000 26 -22.8397 2.00000 27 -22.5373 2.00000 28 -22.5014 2.00000 29 -22.0253 2.00000 30 -22.0022 2.00000 31 -21.8023 2.00000 32 -21.7576 2.00000 33 -21.6557 2.00000 34 -21.5985 2.00000 35 -21.1545 2.00000 36 -20.9836 2.00000 37 -20.9281 2.00000 38 -20.8121 2.00000 39 -20.7666 2.00000 40 -20.7138 2.00000 41 -14.5192 2.00000 42 -14.1548 2.00000 43 -13.7448 2.00000 44 -13.7055 2.00000 45 -13.5616 2.00000 46 -13.4759 2.00000 47 -13.2174 2.00000 48 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-7.8575 2.00000 100 -7.7805 2.00000 101 -7.7099 2.00000 102 -7.6919 2.00000 103 -7.6764 2.00000 104 -7.6559 2.00000 105 -7.6418 2.00000 106 -7.5967 2.00000 107 -7.5408 2.00000 108 -7.5301 2.00000 109 -7.4585 2.00000 110 -7.4509 2.00000 111 -7.4437 2.00000 112 -7.4044 2.00000 113 -7.3210 2.00000 114 -7.3069 2.00000 115 -7.2544 2.00000 116 -7.2404 2.00000 117 -7.2229 2.00000 118 -7.0865 2.00000 119 -7.0768 2.00000 120 -6.8640 2.00000 121 -6.7421 2.00000 122 -6.7387 2.00000 123 -6.5831 2.00000 124 -6.4629 2.00000 125 -6.4091 2.00000 126 -6.2991 2.00000 127 -6.1262 2.00000 128 -5.9957 2.00000 129 -5.9739 2.00000 130 -5.8832 2.00000 131 -5.8058 2.00000 132 -5.7195 2.00000 133 -5.6037 2.00000 134 -5.4937 2.00000 135 -5.3520 2.00000 136 -5.2810 2.00000 137 -5.2234 2.00000 138 -5.1503 2.00000 139 -5.0959 2.00000 140 -4.9228 2.00000 141 -4.8879 2.00000 142 -4.8123 2.00000 143 -4.7330 2.00000 144 -4.6208 2.00000 145 -4.5768 2.00000 146 -4.4708 2.00000 147 -4.4691 2.00000 148 -4.4419 2.00000 149 -4.4284 2.00000 150 -4.3384 2.00000 151 -4.2482 2.00000 152 -4.2296 2.00000 153 -3.9006 2.00000 154 -3.8137 2.00000 155 -3.0054 2.00000 156 -2.9803 2.00000 157 -2.9590 2.00000 158 -2.8709 2.00000 159 -2.6419 2.00000 160 -2.6321 2.00000 161 -1.0822 0.00000 162 0.2158 0.00000 163 0.3815 0.00000 164 0.8302 0.00000 165 1.4068 0.00000 166 1.5280 0.00000 167 2.0519 0.00000 168 2.1406 0.00000 169 2.2676 0.00000 170 2.2757 0.00000 171 2.3929 0.00000 172 2.5441 0.00000 173 2.6728 0.00000 174 2.7569 0.00000 175 2.9049 0.00000 176 2.9989 0.00000 177 3.0932 0.00000 178 3.1317 0.00000 179 3.1700 0.00000 180 3.3273 0.00000 181 3.3543 0.00000 182 3.4067 0.00000 183 3.4701 0.00000 184 3.5969 0.00000 185 3.6405 0.00000 186 3.7935 0.00000 187 3.8240 0.00000 188 3.8975 0.00000 189 3.9489 0.00000 190 4.0355 0.00000 191 4.0406 0.00000 192 4.0897 0.00000 193 4.1893 0.00000 194 4.3114 0.00000 195 4.4190 0.00000 196 4.4526 0.00000 197 4.4747 0.00000 198 4.5752 0.00000 199 4.6550 0.00000 200 4.8595 0.00000 201 4.9499 0.00000 202 5.0565 0.00000 203 5.0589 0.00000 204 5.1291 0.00000 205 5.1513 0.00000 206 5.2727 0.00000 207 5.3209 0.00000 208 5.3302 0.00000 209 5.4406 0.00000 210 5.4620 0.00000 211 5.5208 0.00000 212 5.5796 0.00000 213 5.5807 0.00000 214 5.6595 0.00000 215 5.7169 0.00000 216 5.7981 0.00000 217 5.8766 0.00000 218 5.8916 0.00000 219 5.9572 0.00000 220 5.9703 0.00000 221 6.0130 0.00000 222 6.0496 0.00000 223 6.1129 0.00000 224 6.1167 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2164 2.00000 2 -28.2069 2.00000 3 -25.9288 2.00000 4 -25.9210 2.00000 5 -25.4182 2.00000 6 -25.3776 2.00000 7 -25.2162 2.00000 8 -25.1952 2.00000 9 -25.1830 2.00000 10 -25.1800 2.00000 11 -25.0990 2.00000 12 -24.9818 2.00000 13 -24.7881 2.00000 14 -24.7642 2.00000 15 -24.3935 2.00000 16 -24.3817 2.00000 17 -24.1458 2.00000 18 -24.1301 2.00000 19 -23.9129 2.00000 20 -23.8902 2.00000 21 -23.7905 2.00000 22 -23.7217 2.00000 23 -23.2912 2.00000 24 -23.2807 2.00000 25 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----------------------------------------------------------------------------------- total drift: -0.001577 -0.001028 -0.000499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3453626111 eV energy without entropy= -505.3453626111 energy(sigma->0) = -505.34536261 d Force = 0.9417070E-03[ 0.345E-03, 0.154E-02] d Energy = 0.9843183E-03-0.426E-04 d Force = 0.1327589E+02[ 0.133E+02, 0.133E+02] d Ewald = 0.1327589E+02 0.854E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3060167E-03 (-0.5478016E-02) number of electron 320.0000010 magnetization augmentation part 24.2987325 magnetization free energy = -0.499893675375E+03 energy without entropy= -0.499893675375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1099314E-03 (-0.1202647E-03) number of electron 320.0000010 magnetization augmentation part 24.2985452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 1.0817 free energy = -0.499893785306E+03 energy without entropy= -0.499893785306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6972077E-05 (-0.2233733E-05) number of electron 320.0000010 magnetization augmentation part 24.2985452 magnetization free energy = -0.499893778334E+03 energy without entropy= -0.499893778334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6877 2 -41.6877 3 -44.3616 4 -44.3616 5 -99.7772 6 -96.7408 7 -99.7772 8 -96.7408 9 -79.4856 10 -76.2148 11 -79.4856 12 -76.2148 13 -79.8752 14 -76.2686 15 -79.8752 16 -76.2686 17 -79.1408 18 -76.7809 19 -79.1408 20 -76.7809 21 -79.4925 22 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----------------------------------------------------------------------------------- total drift: 0.000057 0.004704 0.002353 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3454031088 eV energy without entropy= -505.3454031088 energy(sigma->0) = -505.34540311 d Force = 0.4377814E-04[-0.125E-04, 0.100E-03] d Energy = 0.4049768E-04 0.328E-05 d Force = 0.3845985E+01[ 0.385E+01, 0.385E+01] d Ewald = 0.3845985E+01-0.144E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1029755E-02 (-0.2673520E-01) number of electron 320.0000010 magnetization augmentation part 24.3000501 magnetization free energy = -0.499894815061E+03 energy without entropy= -0.499894815061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4967393E-03 (-0.5552577E-03) number of electron 320.0000010 magnetization augmentation part 24.2995930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 1.0394 free energy = -0.499895311801E+03 energy without entropy= -0.499895311801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3136881E-04 (-0.1095301E-04) number of electron 320.0000010 magnetization augmentation part 24.2997294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 1.0070 1.9998 free energy = -0.499895280432E+03 energy without entropy= -0.499895280432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7365445E-05 (-0.7135640E-05) number of electron 320.0000010 magnetization augmentation part 24.2997294 magnetization free energy = -0.499895273066E+03 energy without entropy= -0.499895273066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6861 2 -41.6861 3 -44.3634 4 -44.3634 5 -99.7769 6 -96.7351 7 -99.7769 8 -96.7351 9 -79.4861 10 -76.2143 11 -79.4861 12 -76.2143 13 -79.8800 14 -76.2568 15 -79.8800 16 -76.2568 17 -79.1342 18 -76.7782 19 -79.1342 20 -76.7782 21 -79.4950 22 -76.5433 23 -79.4950 24 -76.5433 25 -78.5640 26 -76.9760 27 -78.5640 28 -76.9760 29 -78.0828 30 -77.0407 31 -78.0828 32 -77.0407 33 -77.8655 34 -77.3716 35 -77.8655 36 -77.3716 37 -80.4373 38 -80.4153 39 -80.4373 40 -80.4153 41 -80.4979 42 -80.3359 43 -80.4979 44 -80.3359 45 -81.2151 46 -79.6125 47 -81.2151 48 -79.6125 49 -42.4866 50 -39.9553 51 -42.4866 52 -39.9553 53 -42.1992 54 -39.9214 55 -42.1992 56 -39.9214 57 -41.1082 58 -40.3842 59 -41.1082 60 -40.3842 61 -42.1060 62 -40.3514 63 -42.1060 64 -40.3514 65 -41.8328 66 -40.2311 67 -41.8328 68 -40.2311 69 -40.6809 70 -40.8938 71 -40.6809 72 -40.8938 73 -43.3649 74 -43.9024 75 -43.3649 76 -43.9024 77 -43.7598 78 -43.7919 79 -43.7598 80 -43.7919 81 -43.8977 82 -43.7430 83 -43.8977 84 -43.7430 85 -43.3126 86 -43.8204 87 -43.3126 88 -43.8204 89 -44.9874 90 -42.9383 91 -44.9874 92 -42.9383 93 -45.0388 94 -43.0103 95 -45.0388 96 -43.0103 E-fermi : -2.3298 XC(G=0): -4.2178 alpha+bet : -3.1374 Fermi energy: -2.3298434878 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2270 2.00000 2 -28.2082 2.00000 3 -25.9372 2.00000 4 -25.9218 2.00000 5 -25.4360 2.00000 6 -25.3502 2.00000 7 -25.2376 2.00000 8 -25.2001 2.00000 9 -25.1758 2.00000 10 -25.1641 2.00000 11 -25.1539 2.00000 12 -24.9167 2.00000 13 -24.7970 2.00000 14 -24.7494 2.00000 15 -24.3358 2.00000 16 -24.3289 2.00000 17 -24.0986 2.00000 18 -24.0659 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0.100E-02 ----------------------------------------------------------------------------------------------- -.609E+02 -.369E+01 0.197E+03 0.462E-12 0.263E-12 -.729E-12 0.610E+02 0.372E+01 -.197E+03 -.276E-01 -.138E-01 0.162E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11202 9.68508 15.15022 0.026770 -0.008096 0.014250 3.50679 4.73479 15.15022 0.026770 -0.008096 0.014250 6.75458 9.20033 21.21682 0.016177 0.000368 -0.009470 3.14934 4.25004 21.21682 0.016177 0.000368 -0.009470 3.16545 8.25015 19.03307 0.003791 -0.028735 -0.001096 4.17314 1.26638 12.83693 -0.029187 0.006742 -0.001756 6.77068 3.29985 19.03307 0.003791 -0.028735 -0.001096 0.56791 6.21668 12.83693 -0.029187 0.006742 -0.001756 0.80826 2.50815 18.92430 0.011788 -0.007413 -0.005134 6.66619 6.92361 12.20097 0.003115 -0.015745 -0.002232 4.41349 7.45844 18.92430 0.011788 -0.007413 -0.005134 3.06095 1.97332 12.20097 0.003115 -0.015745 -0.002232 3.10784 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0.014460 1.43082 9.55892 13.88917 0.016455 -0.001514 -0.003543 0.59761 7.82691 16.01132 0.006814 0.018180 0.010124 7.07258 1.93931 14.81216 0.002294 -0.024150 0.026339 4.20284 2.87661 16.01132 0.006814 0.018180 0.010124 3.46734 6.88961 14.81216 0.002294 -0.024150 0.026339 1.10502 0.62212 20.73716 0.007453 0.006100 -0.002344 1.02269 7.86445 21.97728 0.002548 -0.004934 0.007337 4.71025 5.57241 20.73716 0.007453 0.006100 -0.002344 4.62792 2.91416 21.97728 0.002548 -0.004934 0.007337 1.56948 5.55966 20.63413 -0.007482 -0.000677 -0.009619 1.64561 3.00285 21.97598 -0.006298 -0.003207 0.008332 5.17472 0.60936 20.63413 -0.007482 -0.000677 -0.009619 5.25084 7.95314 21.97598 -0.006298 -0.003207 0.008332 3.00041 5.25655 23.10902 0.007754 0.019671 -0.007199 3.20137 3.45477 19.37739 -0.002772 -0.000919 0.002172 6.60565 0.30626 23.10902 0.007754 0.019671 -0.007199 6.80660 8.40506 19.37739 -0.002772 -0.000919 0.002172 1.12175 1.49279 16.75407 0.006963 -0.011013 0.010833 6.17381 7.88723 13.33706 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0.30724 7.11777 15.33464 -0.009787 -0.018703 -0.023473 0.68022 2.42532 14.53292 0.003986 -0.010731 0.004543 3.91247 2.16748 15.33464 -0.009787 -0.018703 -0.023473 4.28546 7.37561 14.53292 0.003986 -0.010731 0.004543 0.97034 1.22196 19.93511 -0.005547 0.001568 -0.006660 0.95983 6.96666 21.55399 0.001076 0.002324 0.006410 4.57558 6.17226 19.93511 -0.005547 0.001568 -0.006660 4.56506 2.01636 21.55399 0.001076 0.002324 0.006410 1.91486 0.06870 20.54520 -0.010555 0.005732 -0.003667 1.86945 8.18899 21.55566 0.007966 0.017502 -0.003854 5.52010 5.01899 20.54520 -0.010555 0.005732 -0.003667 5.47469 3.23869 21.55566 0.007966 0.017502 -0.003854 0.75048 5.02373 20.45219 0.018151 0.008923 0.000552 0.79462 3.28212 21.53561 -0.013098 0.015532 0.006101 4.35572 0.07343 20.45219 0.018151 0.008923 0.000552 4.39986 8.23242 21.53561 -0.013098 0.015532 0.006101 1.74007 6.14034 19.81918 0.011954 -0.005023 0.013753 1.66529 2.04063 21.73939 -0.005091 -0.000941 0.002215 5.34530 1.19005 19.81918 0.011954 -0.005023 0.013753 5.27052 6.99092 21.73939 -0.005091 -0.000941 0.002215 2.46766 6.07443 23.08415 0.005781 0.006754 0.010312 2.36266 3.17446 18.93223 0.024082 0.010206 0.007659 6.07289 1.12414 23.08415 0.005781 0.006754 0.010312 5.96789 8.12475 18.93223 0.024082 0.010206 0.007659 6.17168 9.62248 23.75542 -0.002842 -0.015028 0.011874 0.37399 8.11480 18.84509 -0.023849 -0.005839 0.018797 2.56645 4.67218 23.75542 -0.002842 -0.015028 0.011874 3.97922 3.16450 18.84509 -0.023849 -0.005839 0.018797 ----------------------------------------------------------------------------------- total drift: 0.004857 0.020566 0.018803 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3460362515 eV energy without entropy= -505.3460362515 energy(sigma->0) = -505.34603625 d Force = 0.5872680E-03[ 0.351E-03, 0.824E-03] d Energy = 0.6331427E-03-0.459E-04 d Force = 0.8279566E+01[ 0.828E+01, 0.828E+01] d Ewald = 0.8279565E+01 0.642E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000633 1 .order -0.000587 -0.000824 -0.000351 (g-gl).g = 0.536E-02 g.g = 0.379E-02 gl.gl = 0.519E-02 g(Force) = 0.379E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03 gamma = 1.03202 trial = 0.22429 opt step = 0.31573 (harmonic = 0.39065) maximal distance =0.00178416 next E = -505.346111 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4126009E-03 (-0.4504035E-02) number of electron 320.0000010 magnetization augmentation part 24.3004098 magnetization free energy = -0.499895693033E+03 energy without entropy= -0.499895693033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8678991E-04 (-0.9762841E-04) number of electron 320.0000010 magnetization augmentation part 24.3001828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.499895779823E+03 energy without entropy= -0.499895779823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5463546E-05 (-0.1918986E-05) number of electron 320.0000010 magnetization augmentation part 24.3001828 magnetization free energy = -0.499895774359E+03 energy without entropy= -0.499895774359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6851 2 -41.6851 3 -44.3644 4 -44.3644 5 -99.7773 6 -96.7340 7 -99.7773 8 -96.7340 9 -79.4858 10 -76.2160 11 -79.4858 12 -76.2160 13 -79.8817 14 -76.2549 15 -79.8817 16 -76.2549 17 -79.1315 18 -76.7774 19 -79.1315 20 -76.7774 21 -79.4969 22 -76.5390 23 -79.4969 24 -76.5390 25 -78.5618 26 -76.9731 27 -78.5618 28 -76.9731 29 -78.0825 30 -77.0390 31 -78.0825 32 -77.0390 33 -77.8651 34 -77.3708 35 -77.8651 36 -77.3708 37 -80.4370 38 -80.4180 39 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-.387E+02 -.527E+02 0.250E+03 0.356E+01 0.522E+01 -.557E+01 -.183E-03 0.319E-03 -.153E-03 -.341E+02 0.185E+02 -.290E+01 0.404E+02 -.208E+02 -.138E+01 -.632E+01 0.229E+01 0.427E+01 -.117E-03 0.313E-03 0.659E-03 ----------------------------------------------------------------------------------------------- -.609E+02 -.385E+01 0.197E+03 0.213E-13 0.409E-12 -.176E-11 0.608E+02 0.380E+01 -.197E+03 0.454E-02 0.551E-01 0.274E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11198 9.68500 15.15015 0.026430 -0.007774 0.014701 3.50674 4.73470 15.15015 0.026430 -0.007774 0.014701 6.75473 9.20036 21.21698 0.015340 0.000991 -0.009509 3.14950 4.25006 21.21698 0.015340 0.000991 -0.009509 3.16530 8.25003 19.03313 0.007056 -0.012969 -0.015897 4.17284 1.26637 12.83687 -0.014415 -0.006064 -0.002788 6.77054 3.29974 19.03313 0.007056 -0.012969 -0.015897 0.56760 6.21666 12.83687 -0.014415 -0.006064 -0.002788 0.80810 2.50828 18.92410 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3.59266 14.00246 -0.022276 0.025278 0.001384 1.76622 5.00906 16.25737 -0.029846 0.023055 0.015235 5.03597 4.60813 13.88940 0.018201 0.000228 -0.000668 5.37145 0.05877 16.25737 -0.029846 0.023055 0.015235 1.43074 9.55842 13.88940 0.018201 0.000228 -0.000668 0.59737 7.82648 16.01135 0.006730 0.018421 0.011993 7.07263 1.93915 14.81195 0.006779 -0.026247 0.032186 4.20261 2.87618 16.01135 0.006730 0.018421 0.011993 3.46739 6.88945 14.81195 0.006779 -0.026247 0.032186 1.10505 0.62210 20.73694 0.007608 0.007402 -0.003338 1.02293 7.86464 21.97762 0.005086 -0.002107 0.008109 4.71028 5.57240 20.73694 0.007608 0.007402 -0.003338 4.62817 2.91434 21.97762 0.005086 -0.002107 0.008109 1.56972 5.55965 20.63433 -0.006948 0.002430 -0.011424 1.64542 3.00318 21.97625 -0.007608 -0.000875 0.008896 5.17495 0.60935 20.63433 -0.006948 0.002430 -0.011424 5.25065 7.95347 21.97625 -0.007608 -0.000875 0.008896 3.00059 5.25641 23.10918 0.007613 0.009768 0.000134 3.20137 3.45464 19.37767 -0.000990 -0.000997 0.004774 6.60583 0.30612 23.10918 0.007613 0.009768 0.000134 6.80661 8.40493 19.37767 -0.000990 -0.000997 0.004774 1.12191 1.49330 16.75381 0.008457 -0.011188 0.011290 6.17377 7.88730 13.33665 0.007690 -0.000269 -0.018244 4.72714 6.44360 16.75381 0.008457 -0.011188 0.011290 2.56853 2.93701 13.33665 0.007690 -0.000269 -0.018244 1.81150 0.15377 17.20968 0.007418 0.026093 -0.014986 5.22647 9.09004 13.33591 -0.004537 0.001316 0.006666 5.41673 5.10406 17.20968 0.007418 0.026093 -0.014986 1.62123 4.13975 13.33591 -0.004537 0.001316 0.006666 1.07914 5.19084 15.54410 0.023682 -0.002091 -0.017057 5.89269 5.10118 14.00901 -0.024144 -0.034786 -0.009417 4.68438 0.24055 15.54410 0.023682 -0.002091 -0.017057 2.28746 0.15088 14.00901 -0.024144 -0.034786 -0.009417 1.73695 5.80026 16.82506 -0.005840 -0.021408 -0.004835 5.19270 3.80415 13.32617 0.007529 0.001973 0.023317 5.34218 0.84997 16.82506 -0.005840 -0.021408 -0.004835 1.58747 8.75445 13.32617 0.007529 0.001973 0.023317 1.55690 7.89104 15.81781 0.002616 -0.006515 -0.010593 6.43727 2.03461 14.02005 -0.025287 -0.003015 -0.034441 5.16214 2.94074 15.81781 0.002616 -0.006515 -0.010593 2.83203 6.98490 14.02005 -0.025287 -0.003015 -0.034441 0.30717 7.11759 15.33451 -0.010727 -0.020596 -0.024242 0.68033 2.42519 14.53297 0.003492 -0.010259 0.003381 3.91241 2.16730 15.33451 -0.010727 -0.020596 -0.024242 4.28557 7.37548 14.53297 0.003492 -0.010259 0.003381 0.97036 1.22208 19.93497 -0.005155 0.001089 -0.006767 0.96022 6.96696 21.55417 0.000704 0.000521 0.006554 4.57560 6.17237 19.93497 -0.005155 0.001089 -0.006767 4.56545 2.01666 21.55417 0.000704 0.000521 0.006554 1.91495 0.06878 20.54505 -0.010592 0.006219 -0.004390 1.86967 8.18937 21.55607 0.006732 0.016963 -0.003220 5.52018 5.01907 20.54505 -0.010592 0.006219 -0.004390 5.47490 3.23908 21.55607 0.006732 0.016963 -0.003220 0.75063 5.02391 20.45220 0.019234 0.009569 0.000421 0.79455 3.28256 21.53572 -0.012524 0.015335 0.006487 4.35587 0.07362 20.45220 0.019234 0.009569 0.000421 4.39979 8.23285 21.53572 -0.012524 0.015335 0.006487 1.74028 6.14077 19.81951 0.011380 -0.007876 0.015819 1.66513 2.04105 21.73945 -0.004947 -0.002504 0.002401 5.34551 1.19047 19.81951 0.011380 -0.007876 0.015819 5.27036 6.99134 21.73945 -0.004947 -0.002504 0.002401 2.46799 6.07425 23.08452 0.002860 0.011656 0.010026 2.36267 3.17482 18.93228 0.023402 0.009198 0.006844 6.07323 1.12395 23.08452 0.002860 0.011656 0.010026 5.96790 8.12511 18.93228 0.023402 0.009198 0.006844 6.17196 9.62236 23.75592 0.001269 -0.009911 0.005705 0.37410 8.11466 18.84549 -0.025054 -0.005781 0.018687 2.56672 4.67207 23.75592 0.001269 -0.009911 0.005705 3.97934 3.16436 18.84549 -0.025054 -0.005781 0.018687 ----------------------------------------------------------------------------------- total drift: 0.003511 0.006512 0.000852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3461860236 eV energy without entropy= -505.3461860236 energy(sigma->0) = -505.34618602 d Force = 0.1318108E-03[ 0.121E-03, 0.143E-03] d Energy = 0.1497721E-03-0.180E-04 d Force = 0.3376700E+01[ 0.338E+01, 0.338E+01] d Ewald = 0.3376700E+01-0.470E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5026246E-03 (-0.1774601E-01) number of electron 320.0000010 magnetization augmentation part 24.3014212 magnetization free energy = -0.499896282447E+03 energy without entropy= -0.499896282447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3262094E-03 (-0.3675712E-03) number of electron 320.0000010 magnetization augmentation part 24.3010565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 1.0523 free energy = -0.499896608657E+03 energy without entropy= -0.499896608657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2115690E-04 (-0.7447353E-05) number of electron 320.0000010 magnetization augmentation part 24.3011723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 1.0044 1.9966 free energy = -0.499896587500E+03 energy without entropy= -0.499896587500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5039517E-05 (-0.4666341E-05) number of electron 320.0000010 magnetization augmentation part 24.3011723 magnetization free energy = -0.499896582460E+03 energy without entropy= -0.499896582460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6832 2 -41.6832 3 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6.1089 0.00000 224 6.1138 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 0.001 0.001 -0.001 0.002 0.002 -0.003 9.687 30.981 0.004 0.004 -0.006 0.008 0.009 -0.013 0.001 0.004 6.907 -0.001 -0.001 10.345 -0.002 -0.002 0.001 0.004 -0.001 6.908 0.001 -0.002 10.345 0.003 -0.001 -0.006 -0.001 0.001 6.907 -0.002 0.003 10.344 0.002 0.008 10.345 -0.002 -0.002 14.569 -0.003 -0.003 0.002 0.009 -0.002 10.345 0.003 -0.003 14.569 0.005 -0.003 -0.013 -0.002 0.003 10.344 -0.003 0.005 14.566 -0.001 -0.002 -0.004 0.001 0.003 -0.004 0.001 0.004 -0.001 -0.003 0.003 0.003 0.001 0.003 0.003 0.001 0.000 0.001 -0.001 0.003 0.002 -0.001 0.004 0.002 0.002 0.005 0.001 -0.004 0.003 0.001 -0.005 0.004 -0.001 -0.002 -0.001 0.000 -0.004 -0.002 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.891 -0.042 -0.012 -0.018 0.018 0.002 0.002 -0.003 0.001 0.019 -0.009 -0.027 0.021 -0.042 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.012 0.000 0.093 0.010 0.001 -0.010 -0.001 -0.000 0.003 0.001 -0.000 -0.008 -0.005 -0.018 0.000 0.010 0.098 -0.016 -0.001 -0.011 0.002 -0.009 -0.004 0.001 0.012 -0.004 0.018 -0.001 0.001 -0.016 0.117 -0.000 0.002 -0.013 -0.007 -0.007 0.005 -0.009 0.001 0.002 -0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.002 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.001 -0.000 0.001 -0.000 0.003 -0.009 -0.007 -0.000 0.001 0.001 0.016 0.007 0.004 0.012 0.001 0.019 -0.001 0.001 -0.004 -0.007 -0.000 0.000 0.001 0.007 0.017 0.005 0.005 0.010 -0.009 0.000 -0.000 0.001 0.005 0.000 -0.000 -0.001 0.004 0.005 0.013 0.001 0.006 -0.027 0.001 -0.008 0.012 -0.009 0.001 -0.002 0.001 0.012 0.005 0.001 0.043 -0.016 0.021 -0.001 -0.005 -0.004 0.001 0.001 0.001 -0.000 0.001 0.010 0.006 -0.016 0.028 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288552 Edisp (eV): -5.44971 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 81017.95846 81460.02466-88097.34652 -477.06355 153.98142 599.77731 Hartree 85765.07939 86127.67157-80258.39173 -334.51339 84.66427 343.25726 E(xc) -1471.36048 -1470.93274 -1474.37413 -0.52993 0.12277 1.81984 Local ************************163994.50564 803.40168 -220.00111 -898.85255 n-local -841.51859 -836.66023 -859.06309 -2.54097 -2.47765 2.59453 augment 207.68925 208.56501 219.71581 0.29065 -1.33170 -2.60386 Kinetic 6077.90179 6081.96553 6266.65208 7.12013 -13.92583 -45.62539 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82960 -6.87097 -5.87472 0.15951 -0.11952 0.16182 ------------------------------------------------------------------------------------- Total 5.82524 4.06863 -1.43802 -3.67586 0.91264 0.52896 in kB 5.02836 3.51205 -1.24131 -3.17301 0.78780 0.45660 external pressure = 2.43 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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0.015029 3.50664 4.73453 15.15002 0.025532 -0.007666 0.015029 6.75505 9.20040 21.21730 0.013887 0.001996 -0.009829 3.14981 4.25011 21.21730 0.013887 0.001996 -0.009829 3.16500 8.24981 19.03324 0.012841 0.019687 -0.048221 4.17224 1.26634 12.83675 0.014370 -0.035923 -0.006378 6.77024 3.29951 19.03324 0.012841 0.019687 -0.048221 0.56700 6.21664 12.83675 0.014370 -0.035923 -0.006378 0.80779 2.50853 18.92369 0.023745 -0.019386 -0.001080 6.66628 6.92435 12.20171 -0.028916 0.000468 -0.020923 4.41303 7.45883 18.92369 0.023745 -0.019386 -0.001080 3.06104 1.97406 12.20171 -0.028916 0.000468 -0.020923 3.10798 8.74943 20.52806 -0.017558 0.005229 0.028686 4.47440 -0.02659 12.22008 -0.005581 0.008485 -0.014726 6.71322 3.79914 20.52806 -0.017558 0.005229 0.028686 0.86916 4.92370 12.22008 -0.005581 0.008485 -0.014726 3.15643 9.44195 18.20992 -0.024803 -0.008255 0.006606 3.74531 0.96669 14.31744 -0.008808 0.012338 0.017448 6.76167 4.49165 18.20992 -0.024803 -0.008255 0.006606 0.14007 5.91698 14.31744 -0.008808 0.012338 0.017448 1.99759 7.36083 18.81387 0.000571 0.002024 0.021346 5.38104 2.14702 12.91064 0.006434 0.011648 0.004312 5.60283 2.41053 18.81387 0.000571 0.002024 0.021346 1.77580 7.09732 12.91064 0.006434 0.011648 0.004312 0.99485 0.53295 16.81903 -0.009192 -0.012847 -0.025400 5.77238 8.54310 14.00181 -0.022476 0.025208 0.005377 4.60008 5.48325 16.81903 -0.009192 -0.012847 -0.025400 2.16715 3.59281 14.00181 -0.022476 0.025208 0.005377 1.76586 5.00837 16.25703 -0.031753 0.035289 0.020529 5.03581 4.60712 13.88986 0.024849 0.012419 0.000922 5.37110 0.05807 16.25703 -0.031753 0.035289 0.020529 1.43058 9.55741 13.88986 0.024849 0.012419 0.000922 0.59690 7.82562 16.01140 0.011441 0.025991 0.015441 7.07273 1.93883 14.81152 0.015893 -0.028871 0.047029 4.20213 2.87532 16.01140 0.011441 0.025991 0.015441 3.46749 6.88912 14.81152 0.015893 -0.028871 0.047029 1.10511 0.62208 20.73652 0.006938 0.010329 0.000631 1.02342 7.86502 21.97831 0.005569 0.000528 0.006174 4.71035 5.57237 20.73652 0.006938 0.010329 0.000631 4.62866 2.91472 21.97831 0.005569 0.000528 0.006174 1.57019 5.55963 20.63474 -0.009440 0.009188 -0.017708 1.64504 3.00383 21.97679 -0.006151 -0.002646 0.007045 5.17543 0.60933 20.63474 -0.009440 0.009188 -0.017708 5.25027 7.95413 21.97679 -0.006151 -0.002646 0.007045 3.00095 5.25613 23.10949 0.006111 -0.008166 0.012803 3.20138 3.45438 19.37823 0.002525 0.000068 0.005597 6.60619 0.30583 23.10949 0.006111 -0.008166 0.012803 6.80661 8.40467 19.37823 0.002525 0.000068 0.005597 1.12222 1.49434 16.75330 0.010797 -0.012210 0.011528 6.17368 7.88745 13.33583 0.008133 -0.000160 -0.017195 4.72745 6.44463 16.75330 0.010797 -0.012210 0.011528 2.56845 2.93715 13.33583 0.008133 -0.000160 -0.017195 1.81152 0.15444 17.20970 0.017773 0.024556 -0.010791 5.22666 9.09028 13.33539 -0.007305 0.002744 0.004555 5.41675 5.10474 17.20970 0.017773 0.024556 -0.010791 1.62143 4.13999 13.33539 -0.007305 0.002744 0.004555 1.07842 5.18989 15.54391 0.027312 -0.004366 -0.017463 5.89242 5.10096 14.00920 -0.030060 -0.042224 -0.012001 4.68366 0.23959 15.54391 0.027312 -0.004366 -0.017463 2.28719 0.15066 14.00920 -0.030060 -0.042224 -0.012001 1.73624 5.80013 16.82427 -0.004838 -0.030063 -0.009045 5.19225 3.80349 13.32620 0.010802 -0.000792 0.021861 5.34148 0.84983 16.82427 -0.004838 -0.030063 -0.009045 1.58701 8.75378 13.32620 0.010802 -0.000792 0.021861 1.55654 7.89049 15.81834 0.000542 -0.006382 -0.011627 6.43769 2.03390 14.01998 -0.033761 0.000775 -0.046262 5.16177 2.94019 15.81834 0.000542 -0.006382 -0.011627 2.83246 6.98420 14.01998 -0.033761 0.000775 -0.046262 0.30705 7.11723 15.33425 -0.012998 -0.025521 -0.027050 0.68055 2.42493 14.53307 0.002536 -0.009663 0.000736 3.91228 2.16693 15.33425 -0.012998 -0.025521 -0.027050 4.28578 7.37522 14.53307 0.002536 -0.009663 0.000736 0.97040 1.22230 19.93471 -0.004533 -0.000077 -0.007301 0.96100 6.96755 21.55453 0.000109 -0.003684 0.006005 4.57563 6.17259 19.93471 -0.004533 -0.000077 -0.007301 4.56624 2.01726 21.55453 0.000109 -0.003684 0.006005 1.91512 0.06894 20.54474 -0.010998 0.006854 -0.005959 1.87010 8.19014 21.55690 0.005256 0.015721 -0.002945 5.52036 5.01923 20.54474 -0.010998 0.006854 -0.005959 5.47534 3.23984 21.55690 0.005256 0.015721 -0.002945 0.75092 5.02428 20.45220 0.021634 0.010656 -0.000428 0.79441 3.28342 21.53594 -0.012381 0.014730 0.006178 4.35616 0.07398 20.45220 0.021634 0.010656 -0.000428 4.39964 8.23372 21.53594 -0.012381 0.014730 0.006178 1.74069 6.14162 19.82016 0.010080 -0.013754 0.019298 1.66481 2.04189 21.73956 -0.004816 -0.005583 0.002178 5.34593 1.19132 19.82016 0.010080 -0.013754 0.019298 5.27004 6.99219 21.73956 -0.004816 -0.005583 0.002178 2.46866 6.07389 23.08525 -0.003186 0.021264 0.009169 2.36269 3.17554 18.93237 0.021866 0.006787 0.004444 6.07389 1.12359 23.08525 -0.003186 0.021264 0.009169 5.96793 8.12584 18.93237 0.021866 0.006787 0.004444 6.17251 9.62212 23.75694 0.009315 -0.000386 -0.006553 0.37433 8.11438 18.84629 -0.027305 -0.006359 0.017955 2.56727 4.67183 23.75694 0.009315 -0.000386 -0.006553 3.97956 3.16408 18.84629 -0.027305 -0.006359 0.017955 ----------------------------------------------------------------------------------- total drift: 0.004470 0.017561 0.014684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3462906814 eV energy without entropy= -505.3462906814 energy(sigma->0) = -505.34629068 d Force = 0.8094864E-04[-0.793E-04, 0.241E-03] d Energy = 0.1046578E-03-0.237E-04 d Force = 0.6755176E+01[ 0.676E+01, 0.675E+01] d Ewald = 0.6755176E+01-0.633E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1269862E-02 (-0.2719851E-01) number of electron 320.0000010 magnetization augmentation part 24.3021293 magnetization free energy = -0.499897857362E+03 energy without entropy= -0.499897857362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5185013E-03 (-0.5681034E-03) number of electron 320.0000010 magnetization augmentation part 24.3021572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.499898375863E+03 energy without entropy= -0.499898375863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2652072E-04 (-0.1100629E-04) number of electron 320.0000010 magnetization augmentation part 24.3018694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 1.0314 1.6043 free energy = -0.499898349343E+03 energy without entropy= -0.499898349343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4999456E-05 (-0.6848289E-05) number of electron 320.0000010 magnetization augmentation part 24.3018694 magnetization free energy = -0.499898344343E+03 energy without entropy= -0.499898344343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6819 2 -41.6819 3 -44.3680 4 -44.3680 5 -99.7769 6 -96.7289 7 -99.7769 8 -96.7289 9 -79.4855 10 -76.2151 11 -79.4855 12 -76.2151 13 -79.8838 14 -76.2437 15 -79.8838 16 -76.2437 17 -79.1270 18 -76.7746 19 -79.1270 20 -76.7746 21 -79.4994 22 -76.5339 23 -79.4994 24 -76.5339 25 -78.5582 26 -76.9682 27 -78.5582 28 -76.9682 29 -78.0798 30 -77.0346 31 -78.0798 32 -77.0346 33 -77.8651 34 -77.3656 35 -77.8651 36 -77.3656 37 -80.4394 38 -80.4232 39 -80.4394 40 -80.4232 41 -80.5006 42 -80.3416 43 -80.5006 44 -80.3416 45 -81.2200 46 -79.6192 47 -81.2200 48 -79.6192 49 -42.4831 50 -39.9387 51 -42.4831 52 -39.9387 53 -42.1985 54 -39.9210 55 -42.1985 56 -39.9210 57 -41.1045 58 -40.3806 59 -41.1045 60 -40.3806 61 -42.1076 62 -40.3478 63 -42.1076 64 -40.3478 65 -41.8311 66 -40.2234 67 -41.8311 68 -40.2234 69 -40.6777 70 -40.8878 71 -40.6777 72 -40.8878 73 -43.3656 74 -43.9111 75 -43.3656 76 -43.9111 77 -43.7652 78 -43.7984 79 -43.7652 80 -43.7984 81 -43.9057 82 -43.7473 83 -43.9057 84 -43.7473 85 -43.3120 86 -43.8278 87 -43.3120 88 -43.8278 89 -44.9956 90 -42.9490 91 -44.9956 92 -42.9490 93 -45.0353 94 -43.0183 95 -45.0353 96 -43.0183 E-fermi : -2.3315 XC(G=0): -4.2128 alpha+bet : -3.1374 Fermi energy: -2.3314710604 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2298 2.00000 2 -28.2109 2.00000 3 -25.9400 2.00000 4 -25.9245 2.00000 5 -25.4398 2.00000 6 -25.3548 2.00000 7 -25.2397 2.00000 8 -25.1978 2.00000 9 -25.1735 2.00000 10 -25.1674 2.00000 11 -25.1598 2.00000 12 -24.9226 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Alpha Z 212.73865 212.73865 212.73865 Ewald 81006.55235 81449.34705-88085.06758 -477.88960 153.74876 599.16320 Hartree 85754.55089 86117.25912-80247.13266 -334.90897 84.36329 342.69094 E(xc) -1471.37050 -1470.93938 -1474.37641 -0.53254 0.12306 1.82023 Local ************************163971.08030 804.57012 -219.41981 -897.58176 n-local -841.56534 -836.67616 -859.06626 -2.55880 -2.47117 2.58289 augment 207.70290 208.56770 219.71096 0.29515 -1.33495 -2.61013 Kinetic 6078.12542 6081.97623 6266.53107 7.20030 -13.96839 -45.70197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82928 -6.87015 -5.87426 0.15920 -0.12042 0.16199 ------------------------------------------------------------------------------------- Total 5.87602 4.13877 -1.45621 -3.66514 0.92035 0.52538 in kB 5.07220 3.57260 -1.25700 -3.16376 0.79445 0.45351 external pressure = 2.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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-.342E+02 0.185E+02 -.300E+01 0.405E+02 -.208E+02 -.129E+01 -.632E+01 0.229E+01 0.427E+01 -.514E-03 0.330E-03 0.401E-03 ----------------------------------------------------------------------------------------------- -.606E+02 -.444E+01 0.197E+03 0.504E-12 0.210E-12 -.306E-11 0.606E+02 0.445E+01 -.197E+03 -.124E-01 0.136E-02 0.197E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11211 9.68451 15.15005 0.020274 -0.006403 0.016615 3.50687 4.73422 15.15005 0.020274 -0.006403 0.016615 6.75562 9.20049 21.21756 0.010209 0.003126 -0.006207 3.15038 4.25019 21.21756 0.010209 0.003126 -0.006207 3.16481 8.24979 19.03273 0.015792 0.016958 -0.035193 4.17169 1.26583 12.83651 0.016621 -0.022929 -0.006676 6.77005 3.29950 19.03273 0.015792 0.016958 -0.035193 0.56646 6.21612 12.83651 0.016621 -0.022929 -0.006676 0.80773 2.50859 18.92318 0.019894 -0.014730 -0.001762 6.66596 6.92496 12.20203 -0.027037 -0.001895 -0.019259 4.41296 7.45888 18.92318 0.019894 -0.014730 -0.001762 3.06072 1.97467 12.20203 -0.027037 -0.001895 -0.019259 3.10787 8.74954 20.52768 -0.013645 0.006846 0.026807 4.47370 -0.02614 12.21838 -0.004778 -0.001654 -0.013703 6.71310 3.79925 20.52768 -0.013645 0.006846 0.026807 0.86846 4.92416 12.21838 -0.004778 -0.001654 -0.013703 3.15555 9.44167 18.20930 -0.020812 -0.003626 0.004322 3.74478 0.96535 14.31696 -0.006406 0.017815 0.018075 6.76078 4.49138 18.20930 -0.020812 -0.003626 0.004322 0.13955 5.91565 14.31696 -0.006406 0.017815 0.018075 1.99743 7.36072 18.81429 -0.003001 -0.002324 0.017896 5.38075 2.14636 12.91102 0.005485 0.011164 0.005193 5.60267 2.41043 18.81429 -0.003001 -0.002324 0.017896 1.77552 7.09666 12.91102 0.005485 0.011164 0.005193 0.99574 0.53399 16.81777 -0.013349 -0.013847 -0.023589 5.77212 8.54363 14.00108 -0.009719 0.010715 0.000936 4.60098 5.48428 16.81777 -0.013349 -0.013847 -0.023589 2.16688 3.59333 14.00108 -0.009719 0.010715 0.000936 1.76500 5.00799 16.25689 -0.020884 0.004452 0.003044 5.03595 4.60605 13.89044 -0.002171 0.004526 -0.000813 5.37024 0.05770 16.25689 -0.020884 0.004452 0.003044 1.43072 9.55635 13.89044 -0.002171 0.004526 -0.000813 0.59647 7.82491 16.01167 0.002071 0.011565 -0.000993 7.07307 1.93804 14.81163 0.003350 -0.021178 0.022775 4.20171 2.87461 16.01167 0.002071 0.011565 -0.000993 3.46783 6.88834 14.81163 0.003350 -0.021178 0.022775 1.10529 0.62218 20.73601 -0.000814 0.016680 0.003138 1.02410 7.86549 21.97924 0.008061 0.003401 0.002632 4.71052 5.57248 20.73601 -0.000814 0.016680 0.003138 4.62933 2.91519 21.97924 0.008061 0.003401 0.002632 1.57064 5.55973 20.63501 0.001460 0.013890 -0.006513 1.64448 3.00461 21.97754 -0.007463 -0.001575 0.002754 5.17588 0.60943 20.63501 0.001460 0.013890 -0.006513 5.24972 7.95490 21.97754 -0.007463 -0.001575 0.002754 3.00147 5.25567 23.11005 -0.000360 -0.007054 0.018465 3.20141 3.45406 19.37898 0.002519 0.007624 0.018281 6.60671 0.30537 23.11005 -0.000360 -0.007054 0.018465 6.80665 8.40436 19.37898 0.002519 0.007624 0.018281 1.12274 1.49544 16.75283 0.009912 -0.012021 0.010402 6.17368 7.88762 13.33458 0.002481 0.008575 -0.006905 4.72797 6.44574 16.75283 0.009912 -0.012021 0.010402 2.56845 2.93732 13.33458 0.002481 0.008575 -0.006905 1.81179 0.15560 17.20957 0.021229 0.021801 -0.009160 5.22681 9.09061 13.33480 -0.011301 0.005006 0.001399 5.41702 5.10590 17.20957 0.021229 0.021801 -0.009160 1.62157 4.14032 13.33480 -0.011301 0.005006 0.001399 1.07790 5.18866 15.54344 0.024629 -0.002410 -0.019779 5.89169 5.10012 14.00928 -0.007076 -0.031319 -0.010144 4.68314 0.23836 15.54344 0.024629 -0.002410 -0.019779 2.28646 0.14982 14.00928 -0.007076 -0.031319 -0.010144 1.73532 5.79956 16.82319 -0.006957 -0.002629 0.010654 5.19183 3.80267 13.32653 0.014011 -0.005056 0.018820 5.34055 0.84926 16.82319 -0.006957 -0.002629 0.010654 1.58660 8.75296 13.32653 0.014011 -0.005056 0.018820 1.55610 7.88973 15.81885 0.003655 -0.005462 -0.012275 6.43776 2.03305 14.01927 -0.021832 -0.000810 -0.027865 5.16133 2.93943 15.81885 0.003655 -0.005462 -0.012275 2.83253 6.98335 14.01927 -0.021832 -0.000810 -0.027865 0.30672 7.11644 15.33357 -0.008254 -0.013618 -0.013216 0.68085 2.42448 14.53320 -0.002510 -0.012457 0.001747 3.91196 2.16615 15.33357 -0.008254 -0.013618 -0.013216 4.28608 7.37477 14.53320 -0.002510 -0.012457 0.001747 0.97038 1.22257 19.93429 -0.003861 -0.000988 -0.006119 0.96197 6.96824 21.55504 0.000156 -0.005157 0.006520 4.57561 6.17287 19.93429 -0.003861 -0.000988 -0.006119 4.56720 2.01794 21.55504 0.000156 -0.005157 0.006520 1.91519 0.06923 20.54428 -0.004718 0.003239 -0.007936 1.87070 8.19129 21.55788 0.001729 0.012106 -0.002599 5.52043 5.01952 20.54428 -0.004718 0.003239 -0.007936 5.47594 3.24100 21.55788 0.001729 0.012106 -0.002599 0.75158 5.02487 20.45220 0.010493 0.003857 -0.003881 0.79407 3.28468 21.53630 -0.008933 0.011805 0.007109 4.35681 0.07458 20.45220 0.010493 0.003857 -0.003881 4.39930 8.23498 21.53630 -0.008933 0.011805 0.007109 1.74134 6.14248 19.82122 0.010034 -0.011860 0.011179 1.66435 2.04285 21.73972 -0.005531 -0.006471 0.002258 5.34658 1.19219 19.82122 0.010034 -0.011860 0.011179 5.26958 6.99314 21.73972 -0.005531 -0.006471 0.002258 2.46943 6.07373 23.08628 -0.000483 0.016855 0.009082 2.36302 3.17652 18.93255 0.010693 0.001533 -0.001394 6.07467 1.12344 23.08628 -0.000483 0.016855 0.009082 5.96825 8.12681 18.93255 0.010693 0.001533 -0.001394 6.17331 9.62183 23.75809 0.012995 0.004475 -0.013411 0.37423 8.11394 18.84752 -0.015858 -0.010538 0.009290 2.56807 4.67153 23.75809 0.012995 0.004475 -0.013411 3.97947 3.16365 18.84752 -0.015858 -0.010538 0.009290 ----------------------------------------------------------------------------------- total drift: 0.009160 0.013040 0.004741 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3471405976 eV energy without entropy= -505.3471405976 energy(sigma->0) = -505.34714060 d Force = 0.7688991E-03[ 0.575E-03, 0.963E-03] d Energy = 0.8499163E-03-0.810E-04 d Force = 0.9804836E+01[ 0.981E+01, 0.980E+01] d Ewald = 0.9804834E+01 0.152E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000850 1 .order -0.000769 -0.000963 -0.000575 (g-gl).g = 0.305E-02 g.g = 0.380E-02 gl.gl = 0.379E-02 g(Force) = 0.380E-02 g(Stress)= 0.000E+00 ortho =-0.434E-03 gamma = 0.80417 trial = 0.27915 opt step = 0.42205 (harmonic = 0.69269) maximal distance =0.00190782 next E = -505.347299 (d E = -0.00101) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.6307817E-03 (-0.7133187E-02) number of electron 320.0000010 magnetization augmentation part 24.3023175 magnetization free energy = -0.499898980124E+03 energy without entropy= -0.499898980124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1353532E-03 (-0.1489294E-03) number of electron 320.0000010 magnetization augmentation part 24.3023353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9377 0.9377 free energy = -0.499899115478E+03 energy without entropy= -0.499899115478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7204704E-05 (-0.3083315E-05) number of electron 320.0000010 magnetization augmentation part 24.3023353 magnetization free energy = -0.499899108273E+03 energy without entropy= -0.499899108273E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6813 2 -41.6813 3 -44.3683 4 -44.3683 5 -99.7765 6 -96.7289 7 -99.7765 8 -96.7289 9 -79.4852 10 -76.2169 11 -79.4852 12 -76.2169 13 -79.8815 14 -76.2460 15 -79.8815 16 -76.2460 17 -79.1275 18 -76.7750 19 -79.1275 20 -76.7750 21 -79.4992 22 -76.5313 23 -79.4992 24 -76.5313 25 -78.5566 26 -76.9655 27 -78.5566 28 -76.9655 29 -78.0793 30 -77.0353 31 -78.0793 32 -77.0353 33 -77.8640 34 -77.3633 35 -77.8640 36 -77.3633 37 -80.4380 38 -80.4245 39 -80.4380 40 -80.4245 41 -80.5009 42 -80.3418 43 -80.5009 44 -80.3418 45 -81.2203 46 -79.6213 47 -81.2203 48 -79.6213 49 -42.4832 50 -39.9337 51 -42.4832 52 -39.9337 53 -42.1981 54 -39.9233 55 -42.1981 56 -39.9233 57 -41.1052 58 -40.3845 59 -41.1052 60 -40.3845 61 -42.1113 62 -40.3488 63 -42.1113 64 -40.3488 65 -41.8305 66 -40.2175 67 -41.8305 68 -40.2175 69 -40.6740 70 -40.8857 71 -40.6740 72 -40.8857 73 -43.3650 74 -43.9113 75 -43.3650 76 -43.9113 77 -43.7658 78 -43.7981 79 -43.7658 80 -43.7981 81 -43.9078 82 -43.7463 83 -43.9078 84 -43.7463 85 -43.3127 86 -43.8273 87 -43.3127 88 -43.8273 89 -44.9945 90 -42.9521 91 -44.9945 92 -42.9521 93 -45.0345 94 -43.0211 95 -45.0345 96 -43.0211 E-fermi : -2.3316 XC(G=0): -4.2111 alpha+bet : -3.1374 Fermi energy: -2.3315923619 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2294 2.00000 2 -28.2106 2.00000 3 -25.9393 2.00000 4 -25.9238 2.00000 5 -25.4398 2.00000 6 -25.3552 2.00000 7 -25.2391 2.00000 8 -25.1980 2.00000 9 -25.1737 2.00000 10 -25.1672 2.00000 11 -25.1599 2.00000 12 -24.9233 2.00000 13 -24.8018 2.00000 14 -24.7553 2.00000 15 -24.3412 2.00000 16 -24.3349 2.00000 17 -24.1038 2.00000 18 -24.0703 2.00000 19 -24.0433 2.00000 20 -24.0326 2.00000 21 -23.8218 2.00000 22 -23.7259 2.00000 23 -23.2866 2.00000 24 -23.2657 2.00000 25 -22.8542 2.00000 26 -22.8367 2.00000 27 -22.5343 2.00000 28 -22.4987 2.00000 29 -22.0151 2.00000 30 -21.9940 2.00000 31 -21.7936 2.00000 32 -21.7473 2.00000 33 -21.6439 2.00000 34 -21.5853 2.00000 35 -21.1479 2.00000 36 -20.9690 2.00000 37 -20.9174 2.00000 38 -20.8070 2.00000 39 -20.7628 2.00000 40 -20.7084 2.00000 41 -14.5230 2.00000 42 -14.1574 2.00000 43 -13.7499 2.00000 44 -13.7103 2.00000 45 -13.5695 2.00000 46 -13.4817 2.00000 47 -13.2220 2.00000 48 -12.8900 2.00000 49 -12.6640 2.00000 50 -12.6348 2.00000 51 -12.6059 2.00000 52 -12.4889 2.00000 53 -12.3566 2.00000 54 -12.3200 2.00000 55 -11.6956 2.00000 56 -11.6612 2.00000 57 -11.5851 2.00000 58 -11.4741 2.00000 59 -11.4200 2.00000 60 -11.4042 2.00000 61 -11.3095 2.00000 62 -10.9316 2.00000 63 -10.8771 2.00000 64 -10.8487 2.00000 65 -10.7035 2.00000 66 -10.6568 2.00000 67 -10.5481 2.00000 68 -10.5442 2.00000 69 -10.3577 2.00000 70 -10.3158 2.00000 71 -10.2745 2.00000 72 -10.2224 2.00000 73 -10.1190 2.00000 74 -10.0450 2.00000 75 -9.9797 2.00000 76 -9.9255 2.00000 77 -9.9020 2.00000 78 -9.7401 2.00000 79 -9.7231 2.00000 80 -9.7065 2.00000 81 -9.5968 2.00000 82 -9.4713 2.00000 83 -9.4406 2.00000 84 -9.3583 2.00000 85 -9.3186 2.00000 86 -9.1107 2.00000 87 -8.7138 2.00000 88 -8.5996 2.00000 89 -8.5608 2.00000 90 -8.4255 2.00000 91 -8.4100 2.00000 92 -8.2691 2.00000 93 -8.2624 2.00000 94 -8.1975 2.00000 95 -8.0753 2.00000 96 -8.0621 2.00000 97 -7.9908 2.00000 98 -7.9336 2.00000 99 -7.8477 2.00000 100 -7.7838 2.00000 101 -7.7098 2.00000 102 -7.6873 2.00000 103 -7.6744 2.00000 104 -7.6610 2.00000 105 -7.6503 2.00000 106 -7.6043 2.00000 107 -7.5452 2.00000 108 -7.5335 2.00000 109 -7.4611 2.00000 110 -7.4538 2.00000 111 -7.4469 2.00000 112 -7.3978 2.00000 113 -7.3196 2.00000 114 -7.3025 2.00000 115 -7.2596 2.00000 116 -7.2329 2.00000 117 -7.2313 2.00000 118 -7.0762 2.00000 119 -7.0747 2.00000 120 -6.8560 2.00000 121 -6.7298 2.00000 122 -6.7279 2.00000 123 -6.5730 2.00000 124 -6.4718 2.00000 125 -6.4172 2.00000 126 -6.2882 2.00000 127 -6.1254 2.00000 128 -5.9909 2.00000 129 -5.9758 2.00000 130 -5.8791 2.00000 131 -5.8028 2.00000 132 -5.7179 2.00000 133 -5.5926 2.00000 134 -5.4831 2.00000 135 -5.3471 2.00000 136 -5.2751 2.00000 137 -5.2176 2.00000 138 -5.1426 2.00000 139 -5.0908 2.00000 140 -4.9151 2.00000 141 -4.8823 2.00000 142 -4.8043 2.00000 143 -4.7260 2.00000 144 -4.6114 2.00000 145 -4.5673 2.00000 146 -4.4609 2.00000 147 -4.4584 2.00000 148 -4.4313 2.00000 149 -4.4185 2.00000 150 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288554 Edisp (eV): -5.44833 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 81000.71187 81443.87954-88078.78004 -478.31282 153.62957 598.84854 Hartree 85749.03974 86111.81699-80241.25581 -335.12831 84.20621 342.39481 E(xc) -1471.37599 -1470.94308 -1474.37780 -0.53404 0.12317 1.82042 Local ************************163958.96746 805.19194 -219.12311 -896.92245 n-local -841.59243 -836.68971 -859.06979 -2.56563 -2.46692 2.57711 augment 207.71020 208.56908 219.70883 0.29755 -1.33657 -2.61324 Kinetic 6078.23566 6081.97387 6266.46158 7.24390 -13.98992 -45.74017 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82910 -6.86973 -5.87401 0.15904 -0.12088 0.16208 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0.351E+02 0.474E+02 -.244E+03 -.386E+02 -.526E+02 0.250E+03 0.355E+01 0.520E+01 -.557E+01 -.453E-03 0.427E-03 0.680E-04 -.342E+02 0.185E+02 -.302E+01 0.405E+02 -.208E+02 -.127E+01 -.633E+01 0.230E+01 0.427E+01 -.304E-03 0.428E-03 -.411E-03 0.351E+02 0.474E+02 -.244E+03 -.386E+02 -.526E+02 0.250E+03 0.355E+01 0.520E+01 -.557E+01 -.453E-03 0.427E-03 0.680E-04 -.342E+02 0.185E+02 -.302E+01 0.405E+02 -.208E+02 -.127E+01 -.633E+01 0.230E+01 0.427E+01 -.304E-03 0.428E-03 -.411E-03 ----------------------------------------------------------------------------------------------- -.606E+02 -.465E+01 0.197E+03 -.320E-12 -.977E-12 0.104E-11 0.606E+02 0.463E+01 -.197E+03 0.332E-01 0.383E-01 0.287E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11222 9.68435 15.15007 0.017781 -0.005619 0.017489 3.50699 4.73406 15.15007 0.017781 -0.005619 0.017489 6.75591 9.20053 21.21770 0.008313 0.003602 -0.004342 3.15068 4.25024 21.21770 0.008313 0.003602 -0.004342 3.16472 8.24979 19.03247 0.017187 0.015607 -0.027813 4.17141 1.26556 12.83638 0.018697 -0.015846 -0.006399 6.76995 3.29949 19.03247 0.017187 0.015607 -0.027813 0.56618 6.21586 12.83638 0.018697 -0.015846 -0.006399 0.80770 2.50862 18.92292 0.018641 -0.012766 -0.002907 6.66579 6.92528 12.20220 -0.027466 -0.001270 -0.017442 4.41293 7.45891 18.92292 0.018641 -0.012766 -0.002907 3.06056 1.97498 12.20220 -0.027466 -0.001270 -0.017442 3.10781 8.74960 20.52749 -0.012043 0.007846 0.025247 4.47334 -0.02591 12.21750 -0.006775 -0.003233 -0.017152 6.71305 3.79930 20.52749 -0.012043 0.007846 0.025247 0.86810 4.92439 12.21750 -0.006775 -0.003233 -0.017152 3.15509 9.44153 18.20899 -0.020083 -0.002041 0.002368 3.74452 0.96467 14.31672 -0.006397 0.017810 0.017508 6.76033 4.49123 18.20899 -0.020083 -0.002041 0.002368 0.13928 5.91496 14.31672 -0.006397 0.017810 0.017508 1.99735 7.36067 18.81450 -0.004833 -0.004514 0.016760 5.38060 2.14602 12.91121 0.005231 0.008849 0.006575 5.60259 2.41038 18.81450 -0.004833 -0.004514 0.016760 1.77537 7.09632 12.91121 0.005231 0.008849 0.006575 0.99620 0.53451 16.81712 -0.014637 -0.012740 -0.025485 5.77198 8.54390 14.00071 -0.004800 0.006160 -0.002655 4.60143 5.48481 16.81712 -0.014637 -0.012740 -0.025485 2.16675 3.59360 14.00071 -0.004800 0.006160 -0.002655 1.76456 5.00780 16.25682 -0.017346 -0.010690 -0.005814 5.03602 4.60550 13.89073 -0.014264 -0.001309 -0.000684 5.36980 0.05751 16.25682 -0.017346 -0.010690 -0.005814 1.43079 9.55580 13.89073 -0.014264 -0.001309 -0.000684 0.59625 7.82454 16.01181 -0.003741 0.003480 -0.007646 7.07324 1.93764 14.81169 -0.001692 -0.019791 0.012537 4.20149 2.87425 16.01181 -0.003741 0.003480 -0.007646 3.46800 6.88794 14.81169 -0.001692 -0.019791 0.012537 1.10537 0.62224 20.73574 -0.003824 0.020227 0.002853 1.02445 7.86573 21.97971 0.011004 0.006177 0.002675 4.71061 5.57253 20.73574 -0.003824 0.020227 0.002853 4.62968 2.91543 21.97971 0.011004 0.006177 0.002675 1.57088 5.55978 20.63514 0.007183 0.016580 -0.001332 1.64420 3.00500 21.97793 -0.009186 0.000902 0.002081 5.17611 0.60948 20.63514 0.007183 0.016580 -0.001332 5.24944 7.95530 21.97793 -0.009186 0.000902 0.002081 3.00174 5.25543 23.11034 -0.002519 -0.008142 0.022553 3.20143 3.45390 19.37937 0.002617 0.010614 0.024747 6.60698 0.30514 23.11034 -0.002519 -0.008142 0.022553 6.80667 8.40419 19.37937 0.002617 0.010614 0.024747 1.12301 1.49601 16.75258 0.009629 -0.011834 0.009749 6.17368 7.88771 13.33394 -0.000254 0.012818 -0.002052 4.72824 6.44630 16.75258 0.009629 -0.011834 0.009749 2.56845 2.93741 13.33394 -0.000254 0.012818 -0.002052 1.81192 0.15620 17.20951 0.023476 0.020318 -0.008260 5.22688 9.09078 13.33450 -0.013180 0.005974 -0.000082 5.41716 5.10649 17.20951 0.023476 0.020318 -0.008260 1.62164 4.14048 13.33450 -0.013180 0.005974 -0.000082 1.07763 5.18803 15.54321 0.023540 -0.001469 -0.020705 5.89131 5.09968 14.00933 0.004534 -0.025966 -0.009148 4.68287 0.23773 15.54321 0.023540 -0.001469 -0.020705 2.28608 0.14939 14.00933 0.004534 -0.025966 -0.009148 1.73484 5.79926 16.82264 -0.008052 0.011350 0.020641 5.19162 3.80224 13.32670 0.015630 -0.007306 0.017478 5.34008 0.84897 16.82264 -0.008052 0.011350 0.020641 1.58638 8.75254 13.32670 0.015630 -0.007306 0.017478 1.55587 7.88934 15.81911 0.005762 -0.005052 -0.012677 6.43780 2.03262 14.01890 -0.016178 -0.001734 -0.018904 5.16111 2.93904 15.81911 0.005762 -0.005052 -0.012677 2.83256 6.98291 14.01890 -0.016178 -0.001734 -0.018904 0.30655 7.11604 15.33322 -0.005849 -0.007609 -0.006136 0.68100 2.42425 14.53327 -0.004648 -0.013798 0.002224 3.91179 2.16574 15.33322 -0.005849 -0.007609 -0.006136 4.28624 7.37454 14.53327 -0.004648 -0.013798 0.002224 0.97037 1.22271 19.93408 -0.003391 -0.001504 -0.005601 0.96246 6.96859 21.55531 0.000212 -0.005938 0.006924 4.57560 6.17301 19.93408 -0.003391 -0.001504 -0.005601 4.56770 2.01829 21.55531 0.000212 -0.005938 0.006924 1.91523 0.06937 20.54405 -0.001200 0.001268 -0.009104 1.87101 8.19188 21.55839 -0.000245 0.010204 -0.002280 5.52046 5.01967 20.54405 -0.001200 0.001268 -0.009104 5.47625 3.24159 21.55839 -0.000245 0.010204 -0.002280 0.75191 5.02517 20.45220 0.004873 0.000367 -0.005618 0.79389 3.28533 21.53649 -0.007040 0.010298 0.007670 4.35714 0.07488 20.45220 0.004873 0.000367 -0.005618 4.39913 8.23562 21.53649 -0.007040 0.010298 0.007670 1.74167 6.14292 19.82177 0.010029 -0.011070 0.007238 1.66411 2.04334 21.73981 -0.005825 -0.007219 0.002305 5.34691 1.19263 19.82177 0.010029 -0.011070 0.007238 5.26935 6.99364 21.73981 -0.005825 -0.007219 0.002305 2.46983 6.07365 23.08680 0.000960 0.014596 0.008971 2.36318 3.17702 18.93264 0.005291 -0.001087 -0.004185 6.07506 1.12336 23.08680 0.000960 0.014596 0.008971 5.96842 8.12731 18.93264 0.005291 -0.001087 -0.004185 6.17372 9.62168 23.75869 0.015067 0.007069 -0.017217 0.37419 8.11372 18.84814 -0.010189 -0.012568 0.005048 2.56848 4.67138 23.75869 0.015067 0.007069 -0.017217 3.97942 3.16343 18.84814 -0.010189 -0.012568 0.005048 ----------------------------------------------------------------------------------- total drift: 0.006341 0.013335 0.001089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3474374616 eV energy without entropy= -505.3474374616 energy(sigma->0) = -505.34743746 d Force = 0.2683315E-03[ 0.242E-03, 0.294E-03] d Energy = 0.2968640E-03-0.285E-04 d Force = 0.5020498E+01[ 0.502E+01, 0.502E+01] d Ewald = 0.5020496E+01 0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7505276E-03 (-0.2827268E-01) number of electron 320.0000011 magnetization augmentation part 24.3030740 magnetization free energy = -0.499899866005E+03 energy without entropy= -0.499899866005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5183033E-03 (-0.5729779E-03) number of electron 320.0000011 magnetization augmentation part 24.3031430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.499900384308E+03 energy without entropy= -0.499900384308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2627169E-04 (-0.1145939E-04) number of electron 320.0000011 magnetization augmentation part 24.3028449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 1.0241 1.6728 free energy = -0.499900358037E+03 energy without entropy= -0.499900358037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4964975E-05 (-0.6983555E-05) number of electron 320.0000011 magnetization augmentation part 24.3028449 magnetization free energy = -0.499900353072E+03 energy without entropy= -0.499900353072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6805 2 -41.6805 3 -44.3686 4 -44.3686 5 -99.7754 6 -96.7295 7 -99.7754 8 -96.7295 9 -79.4841 10 -76.2169 11 -79.4841 12 -76.2169 13 -79.8789 14 -76.2446 15 -79.8789 16 -76.2446 17 -79.1279 18 -76.7757 19 -79.1279 20 -76.7757 21 -79.4986 22 -76.5332 23 -79.4986 24 -76.5332 25 -78.5556 26 -76.9655 27 -78.5556 28 -76.9655 29 -78.0786 30 -77.0356 31 -78.0786 32 -77.0356 33 -77.8641 34 -77.3602 35 -77.8641 36 -77.3602 37 -80.4378 38 -80.4241 39 -80.4378 40 -80.4241 41 -80.5008 42 -80.3403 43 -80.5008 44 -80.3403 45 -81.2191 46 -79.6241 47 -81.2191 48 -79.6241 49 -42.4808 50 -39.9244 51 -42.4808 52 -39.9244 53 -42.1977 54 -39.9280 55 -42.1977 56 -39.9280 57 -41.1055 58 -40.3924 59 -41.1055 60 -40.3924 61 -42.1192 62 -40.3504 63 -42.1192 64 -40.3504 65 -41.8308 66 -40.2072 67 -41.8308 68 -40.2072 69 -40.6680 70 -40.8823 71 -40.6680 72 -40.8823 73 -43.3631 74 -43.9128 75 -43.3631 76 -43.9128 77 -43.7663 78 -43.7963 79 -43.7663 80 -43.7963 81 -43.9122 82 -43.7431 83 -43.9122 84 -43.7431 85 -43.3139 86 -43.8277 87 -43.3139 88 -43.8277 89 -44.9931 90 -42.9585 91 -44.9931 92 -42.9585 93 -45.0312 94 -43.0270 95 -45.0312 96 -43.0270 E-fermi : -2.3320 XC(G=0): -4.2107 alpha+bet : -3.1374 Fermi energy: -2.3319810851 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2286 2.00000 2 -28.2097 2.00000 3 -25.9370 2.00000 4 -25.9215 2.00000 5 -25.4394 2.00000 6 -25.3555 2.00000 7 -25.2381 2.00000 8 -25.1986 2.00000 9 -25.1744 2.00000 10 -25.1664 2.00000 11 -25.1594 2.00000 12 -24.9241 2.00000 13 -24.8017 2.00000 14 -24.7554 2.00000 15 -24.3441 2.00000 16 -24.3387 2.00000 17 -24.1034 2.00000 18 -24.0701 2.00000 19 -24.0459 2.00000 20 -24.0347 2.00000 21 -23.8194 2.00000 22 -23.7234 2.00000 23 -23.2855 2.00000 24 -23.2646 2.00000 25 -22.8561 2.00000 26 -22.8389 2.00000 27 -22.5325 2.00000 28 -22.4973 2.00000 29 -22.0103 2.00000 30 -21.9887 2.00000 31 -21.7918 2.00000 32 -21.7503 2.00000 33 -21.6457 2.00000 34 -21.5846 2.00000 35 -21.1488 2.00000 36 -20.9692 2.00000 37 -20.9166 2.00000 38 -20.8063 2.00000 39 -20.7642 2.00000 40 -20.7097 2.00000 41 -14.5225 2.00000 42 -14.1563 2.00000 43 -13.7480 2.00000 44 -13.7080 2.00000 45 -13.5706 2.00000 46 -13.4824 2.00000 47 -13.2227 2.00000 48 -12.8899 2.00000 49 -12.6628 2.00000 50 -12.6373 2.00000 51 -12.6086 2.00000 52 -12.4904 2.00000 53 -12.3581 2.00000 54 -12.3203 2.00000 55 -11.6948 2.00000 56 -11.6608 2.00000 57 -11.5852 2.00000 58 -11.4735 2.00000 59 -11.4194 2.00000 60 -11.4050 2.00000 61 -11.3095 2.00000 62 -10.9310 2.00000 63 -10.8766 2.00000 64 -10.8471 2.00000 65 -10.7035 2.00000 66 -10.6573 2.00000 67 -10.5498 2.00000 68 -10.5441 2.00000 69 -10.3555 2.00000 70 -10.3136 2.00000 71 -10.2727 2.00000 72 -10.2205 2.00000 73 -10.1183 2.00000 74 -10.0439 2.00000 75 -9.9831 2.00000 76 -9.9266 2.00000 77 -9.9014 2.00000 78 -9.7383 2.00000 79 -9.7227 2.00000 80 -9.7049 2.00000 81 -9.5941 2.00000 82 -9.4726 2.00000 83 -9.4429 2.00000 84 -9.3579 2.00000 85 -9.3182 2.00000 86 -9.1088 2.00000 87 -8.7132 2.00000 88 -8.6003 2.00000 89 -8.5607 2.00000 90 -8.4253 2.00000 91 -8.4094 2.00000 92 -8.2678 2.00000 93 -8.2615 2.00000 94 -8.1964 2.00000 95 -8.0743 2.00000 96 -8.0607 2.00000 97 -7.9897 2.00000 98 -7.9333 2.00000 99 -7.8477 2.00000 100 -7.7829 2.00000 101 -7.7097 2.00000 102 -7.6871 2.00000 103 -7.6740 2.00000 104 -7.6605 2.00000 105 -7.6501 2.00000 106 -7.6046 2.00000 107 -7.5449 2.00000 108 -7.5323 2.00000 109 -7.4606 2.00000 110 -7.4530 2.00000 111 -7.4465 2.00000 112 -7.3968 2.00000 113 -7.3205 2.00000 114 -7.3018 2.00000 115 -7.2590 2.00000 116 -7.2325 2.00000 117 -7.2304 2.00000 118 -7.0757 2.00000 119 -7.0756 2.00000 120 -6.8555 2.00000 121 -6.7294 2.00000 122 -6.7246 2.00000 123 -6.5709 2.00000 124 -6.4742 2.00000 125 -6.4195 2.00000 126 -6.2883 2.00000 127 -6.1244 2.00000 128 -5.9903 2.00000 129 -5.9747 2.00000 130 -5.8786 2.00000 131 -5.8025 2.00000 132 -5.7176 2.00000 133 -5.5909 2.00000 134 -5.4816 2.00000 135 -5.3471 2.00000 136 -5.2749 2.00000 137 -5.2169 2.00000 138 -5.1420 2.00000 139 -5.0905 2.00000 140 -4.9149 2.00000 141 -4.8826 2.00000 142 -4.8035 2.00000 143 -4.7258 2.00000 144 -4.6107 2.00000 145 -4.5663 2.00000 146 -4.4612 2.00000 147 -4.4582 2.00000 148 -4.4315 2.00000 149 -4.4169 2.00000 150 -4.3291 2.00000 151 -4.2384 2.00000 152 -4.2170 2.00000 153 -3.8893 2.00000 154 -3.8012 2.00000 155 -2.9925 2.00000 156 -2.9690 2.00000 157 -2.9491 2.00000 158 -2.8616 2.00000 159 -2.6292 2.00000 160 -2.6202 2.00000 161 -1.0920 0.00000 162 0.2043 0.00000 163 0.3763 0.00000 164 0.8179 0.00000 165 1.3985 0.00000 166 1.5243 0.00000 167 2.0449 0.00000 168 2.1340 0.00000 169 2.2642 0.00000 170 2.2721 0.00000 171 2.3837 0.00000 172 2.5307 0.00000 173 2.6730 0.00000 174 2.7578 0.00000 175 2.9098 0.00000 176 3.0103 0.00000 177 3.0976 0.00000 178 3.1361 0.00000 179 3.1673 0.00000 180 3.3266 0.00000 181 3.3501 0.00000 182 3.3992 0.00000 183 3.4724 0.00000 184 3.5896 0.00000 185 3.6408 0.00000 186 3.7936 0.00000 187 3.8278 0.00000 188 3.8943 0.00000 189 3.9497 0.00000 190 4.0341 0.00000 191 4.0431 0.00000 192 4.0909 0.00000 193 4.1918 0.00000 194 4.3085 0.00000 195 4.4075 0.00000 196 4.4446 0.00000 197 4.4707 0.00000 198 4.5887 0.00000 199 4.6485 0.00000 200 4.8483 0.00000 201 4.9507 0.00000 202 5.0600 0.00000 203 5.0638 0.00000 204 5.1296 0.00000 205 5.1543 0.00000 206 5.2657 0.00000 207 5.3115 0.00000 208 5.3408 0.00000 209 5.4362 0.00000 210 5.4745 0.00000 211 5.5368 0.00000 212 5.5777 0.00000 213 5.5862 0.00000 214 5.6623 0.00000 215 5.7167 0.00000 216 5.8011 0.00000 217 5.8775 0.00000 218 5.9010 0.00000 219 5.9571 0.00000 220 5.9768 0.00000 221 6.0206 0.00000 222 6.0491 0.00000 223 6.1261 0.00000 224 6.1324 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2216 2.00000 2 -28.2122 2.00000 3 -25.9323 2.00000 4 -25.9246 2.00000 5 -25.4242 2.00000 6 -25.3843 2.00000 7 -25.2191 2.00000 8 -25.1920 2.00000 9 -25.1840 2.00000 10 -25.1798 2.00000 11 -25.1088 2.00000 12 -24.9919 2.00000 13 -24.7967 2.00000 14 -24.7736 2.00000 15 -24.4051 2.00000 16 -24.3930 2.00000 17 -24.1409 2.00000 18 -24.1255 2.00000 19 -23.9225 2.00000 20 -23.9015 2.00000 21 -23.7988 2.00000 22 -23.7319 2.00000 23 -23.2813 2.00000 24 -23.2707 2.00000 25 -22.8523 2.00000 26 -22.8437 2.00000 27 -22.5223 2.00000 28 -22.5047 2.00000 29 -22.0352 2.00000 30 -22.0238 2.00000 31 -21.7921 2.00000 32 -21.7127 2.00000 33 -21.6483 2.00000 34 -21.5728 2.00000 35 -21.0739 2.00000 36 -20.9852 2.00000 37 -20.9078 2.00000 38 -20.8471 2.00000 39 -20.7566 2.00000 40 -20.7342 2.00000 41 -14.5085 2.00000 42 -14.3473 2.00000 43 -13.7397 2.00000 44 -13.7174 2.00000 45 -13.5789 2.00000 46 -13.5235 2.00000 47 -13.0900 2.00000 48 -13.0123 2.00000 49 -12.8345 2.00000 50 -12.7903 2.00000 51 -12.5264 2.00000 52 -12.5117 2.00000 53 -12.2894 2.00000 54 -12.2084 2.00000 55 -11.6664 2.00000 56 -11.6583 2.00000 57 -11.4971 2.00000 58 -11.4356 2.00000 59 -11.3378 2.00000 60 -11.3197 2.00000 61 -11.2344 2.00000 62 -10.9392 2.00000 63 -10.9069 2.00000 64 -10.8820 2.00000 65 -10.6659 2.00000 66 -10.6594 2.00000 67 -10.5486 2.00000 68 -10.4647 2.00000 69 -10.3354 2.00000 70 -10.2625 2.00000 71 -10.2375 2.00000 72 -10.2225 2.00000 73 -10.0163 2.00000 74 -9.9843 2.00000 75 -9.9215 2.00000 76 -9.9111 2.00000 77 -9.8518 2.00000 78 -9.7859 2.00000 79 -9.7655 2.00000 80 -9.6623 2.00000 81 -9.6613 2.00000 82 -9.6409 2.00000 83 -9.4096 2.00000 84 -9.3480 2.00000 85 -9.3056 2.00000 86 -9.2470 2.00000 87 -8.6464 2.00000 88 -8.5484 2.00000 89 -8.4715 2.00000 90 -8.4657 2.00000 91 -8.3730 2.00000 92 -8.3584 2.00000 93 -8.2813 2.00000 94 -8.1022 2.00000 95 -8.0556 2.00000 96 -7.9957 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0.010044 -0.009055 -0.001072 5.26888 6.99462 21.73998 -0.006636 -0.007844 0.002365 2.47062 6.07349 23.08785 0.003840 0.009999 0.008914 2.36352 3.17802 18.93282 -0.006265 -0.006558 -0.010284 6.07585 1.12320 23.08785 0.003840 0.009999 0.008914 5.96875 8.12831 18.93282 -0.006265 -0.006558 -0.010284 6.17454 9.62137 23.75987 0.018859 0.011761 -0.024065 0.37409 8.11328 18.84940 0.001843 -0.017175 -0.003859 2.56930 4.67108 23.75987 0.018859 0.011761 -0.024065 3.97933 3.16298 18.84940 0.001843 -0.017175 -0.003859 ----------------------------------------------------------------------------------- total drift: 0.009842 0.013750 0.004008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3477476785 eV energy without entropy= -505.3477476785 energy(sigma->0) = -505.34774768 d Force = 0.2525505E-03[ 0.203E-04, 0.485E-03] d Energy = 0.3102169E-03-0.577E-04 d Force = 0.1004376E+02[ 0.100E+02, 0.100E+02] d Ewald = 0.1004376E+02 0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1127946E-02 (-0.2524140E-01) number of electron 320.0000011 magnetization augmentation part 24.3004464 magnetization free energy = -0.499901485983E+03 energy without entropy= -0.499901485983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4752028E-03 (-0.5486772E-03) number of electron 320.0000011 magnetization augmentation part 24.3013480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 0.9437 free energy = -0.499901961186E+03 energy without entropy= -0.499901961186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3623513E-04 (-0.1068370E-04) number of electron 320.0000011 magnetization augmentation part 24.3007005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 1.0486 1.7982 free energy = -0.499901924951E+03 energy without entropy= -0.499901924951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7527917E-05 (-0.8531417E-05) number of electron 320.0000011 magnetization augmentation part 24.3007005 magnetization free energy = -0.499901917423E+03 energy without entropy= -0.499901917423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6790 2 -41.6790 3 -44.3680 4 -44.3680 5 -99.7785 6 -96.7317 7 -99.7785 8 -96.7317 9 -79.4879 10 -76.2132 11 -79.4879 12 -76.2132 13 -79.8764 14 -76.2481 15 -79.8764 16 -76.2481 17 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2.00000 73 -10.0162 2.00000 74 -9.9835 2.00000 75 -9.9187 2.00000 76 -9.9081 2.00000 77 -9.8506 2.00000 78 -9.7855 2.00000 79 -9.7648 2.00000 80 -9.6607 2.00000 81 -9.6604 2.00000 82 -9.6402 2.00000 83 -9.4128 2.00000 84 -9.3473 2.00000 85 -9.3078 2.00000 86 -9.2455 2.00000 87 -8.6464 2.00000 88 -8.5506 2.00000 89 -8.4712 2.00000 90 -8.4682 2.00000 91 -8.3737 2.00000 92 -8.3575 2.00000 93 -8.2811 2.00000 94 -8.1018 2.00000 95 -8.0549 2.00000 96 -7.9945 2.00000 97 -7.9901 2.00000 98 -7.9265 2.00000 99 -7.8541 2.00000 100 -7.8299 2.00000 101 -7.7878 2.00000 102 -7.7506 2.00000 103 -7.7313 2.00000 104 -7.7264 2.00000 105 -7.7039 2.00000 106 -7.6651 2.00000 107 -7.6454 2.00000 108 -7.5673 2.00000 109 -7.4909 2.00000 110 -7.4561 2.00000 111 -7.4064 2.00000 112 -7.3853 2.00000 113 -7.3306 2.00000 114 -7.2974 2.00000 115 -7.2479 2.00000 116 -7.2400 2.00000 117 -7.1655 2.00000 118 -7.1391 2.00000 119 -7.0200 2.00000 120 -6.9081 2.00000 121 -6.6275 2.00000 122 -6.6126 2.00000 123 -6.5643 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----------------------------------------------------------------------------------- total drift: 0.021886 0.013473 0.002515 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3485316006 eV energy without entropy= -505.3485316006 energy(sigma->0) = -505.34853160 d Force = 0.6953128E-03[ 0.340E-03, 0.105E-02] d Energy = 0.7839221E-03-0.886E-04 d Force = 0.1309381E+02[ 0.131E+02, 0.131E+02] d Ewald = 0.1309381E+02-0.592E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000784 1 .order -0.000695 -0.001051 -0.000340 (g-gl).g = 0.231E-02 g.g = 0.284E-02 gl.gl = 0.380E-02 g(Force) = 0.284E-02 g(Stress)= 0.000E+00 ortho = 0.711E-04 gamma = 0.60721 trial = 0.36489 opt step = 0.45524 (harmonic = 0.53960) maximal distance =0.00155641 next E = -505.348575 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2458811E-03 (-0.1560360E-02) number of electron 320.0000012 magnetization augmentation part 24.2998944 magnetization free energy = -0.499902170832E+03 energy without entropy= -0.499902170832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2972061E-04 (-0.3511843E-04) number of electron 320.0000012 magnetization augmentation part 24.3001840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.499902200553E+03 energy without entropy= -0.499902200553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2020170E-05 (-0.6779870E-06) number of electron 320.0000012 magnetization augmentation part 24.3001840 magnetization free energy = -0.499902198532E+03 energy without entropy= -0.499902198532E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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----------------------------------------------------------------------------------- 7.11295 9.68363 15.15056 0.002312 -0.004447 0.016347 3.50771 4.73334 15.15056 0.002312 -0.004447 0.016347 6.75717 9.20081 21.21821 0.000097 0.007304 0.010388 3.15193 4.25052 21.21821 0.000097 0.007304 0.010388 3.16476 8.25003 19.03115 -0.006990 -0.024055 0.028162 4.17075 1.26446 12.83576 -0.025135 0.029228 -0.017049 6.77000 3.29974 19.03115 -0.006990 -0.024055 0.028162 0.56552 6.21476 12.83576 -0.025135 0.029228 -0.017049 0.80790 2.50855 18.92180 0.004840 0.007139 -0.009275 6.66457 6.92641 12.20246 0.009984 -0.024573 0.000532 4.41314 7.45884 18.92180 0.004840 0.007139 -0.009275 3.05934 1.97611 12.20246 0.009984 -0.024573 0.000532 3.10740 8.75002 20.52724 0.002821 0.011964 -0.002507 4.47183 -0.02531 12.21377 -0.003607 -0.012613 -0.008836 6.71264 3.79973 20.52724 0.002821 0.011964 -0.002507 0.86659 4.92498 12.21377 -0.003607 -0.012613 -0.008836 3.15297 9.44103 18.20774 -0.008361 0.017848 -0.012176 3.74339 0.96253 14.31615 0.000465 0.017506 0.000126 6.75820 4.49074 18.20774 -0.008361 0.017848 -0.012176 0.13815 5.91282 14.31615 0.000465 0.017506 0.000126 1.99683 7.36027 18.81562 0.011324 0.004307 0.007675 5.38012 2.14492 12.91212 0.002578 0.001784 0.003378 5.60207 2.40997 18.81562 0.011324 0.004307 0.007675 1.77489 7.09521 12.91212 0.002578 0.001784 0.003378 0.99757 0.53624 16.81409 0.013460 -0.015905 -0.005203 5.77163 8.54476 13.99911 -0.000413 0.005036 -0.005841 4.60280 5.48653 16.81409 0.013460 -0.015905 -0.005203 2.16639 3.59446 13.99911 -0.000413 0.005036 -0.005841 1.76270 5.00613 16.25602 0.005640 0.015382 0.033357 5.03539 4.60317 13.89181 -0.010670 0.002139 -0.004549 5.36794 0.05584 16.25602 0.005640 0.015382 0.033357 1.43015 9.55347 13.89181 -0.010670 0.002139 -0.004549 0.59512 7.82290 16.01181 0.004160 -0.006207 -0.020595 7.07360 1.93581 14.81164 -0.020061 -0.008172 -0.022617 4.20035 2.87260 16.01181 0.004160 -0.006207 -0.020595 3.46836 6.88611 14.81164 -0.020061 -0.008172 -0.022617 1.10545 0.62304 20.73485 0.005303 0.012567 0.005400 1.02608 7.86685 21.98154 0.003499 0.001462 0.000162 4.71069 5.57334 20.73485 0.005303 0.012567 0.005400 4.63131 2.91656 21.98154 0.003499 0.001462 0.000162 1.57218 5.56045 20.63589 -0.001508 0.001165 0.018426 1.64289 3.00656 21.97938 -0.002967 -0.001906 -0.002188 5.17742 0.61015 20.63589 -0.001508 0.001165 0.018426 5.24812 7.95686 21.97938 -0.002967 -0.001906 -0.002188 3.00259 5.25438 23.11206 0.010734 0.035473 -0.010068 3.20157 3.45367 19.38170 -0.002009 0.002091 0.006291 6.60782 0.30408 23.11206 0.010734 0.035473 -0.010068 6.80680 8.40396 19.38170 -0.002009 0.002091 0.006291 1.12425 1.49797 16.75181 0.001468 -0.014719 0.003947 6.17355 7.88853 13.33162 -0.002244 0.014929 0.003217 4.72949 6.44827 16.75181 0.001468 -0.014719 0.003947 2.56832 2.93824 13.33162 -0.002244 0.014929 0.003217 1.81305 0.15892 17.20910 0.002843 0.019093 -0.018046 5.22679 9.09162 13.33326 -0.011656 0.001103 0.001881 5.41828 5.10921 17.20910 0.002843 0.019093 -0.018046 1.62155 4.14133 13.33326 -0.011656 0.001103 0.001881 1.07704 5.18555 15.54176 0.009497 0.004031 -0.032331 5.89046 5.09767 14.00933 0.010104 -0.020180 -0.006166 4.68228 0.23526 15.54176 0.009497 0.004031 -0.032331 2.28523 0.14737 14.00933 0.010104 -0.020180 -0.006166 1.73274 5.79899 16.82136 -0.009437 -0.021128 -0.004024 5.19120 3.80033 13.32767 0.013604 -0.015409 0.012634 5.33798 0.84870 16.82136 -0.009437 -0.021128 -0.004024 1.58596 8.75062 13.32767 0.013604 -0.015409 0.012634 1.55517 7.88771 15.81983 -0.006603 -0.005589 -0.011249 6.43786 2.03083 14.01747 0.003809 -0.004925 0.011150 5.16041 2.93741 15.81983 -0.006603 -0.005589 -0.011249 2.83262 6.98112 14.01747 0.003809 -0.004925 0.011150 0.30587 7.11455 15.33202 -0.002466 0.001419 0.005636 0.68139 2.42297 14.53362 -0.012297 -0.018451 0.002921 3.91111 2.16425 15.33202 -0.002466 0.001419 0.005636 4.28663 7.37326 14.53362 -0.012297 -0.018451 0.002921 0.97027 1.22321 19.93314 -0.003971 0.000123 -0.005083 0.96442 6.96980 21.55652 0.003440 0.000480 0.010737 4.57550 6.17350 19.93314 -0.003971 0.000123 -0.005083 4.56965 2.01950 21.55652 0.003440 0.000480 0.010737 1.91548 0.06990 20.54288 -0.008164 0.006626 -0.005612 1.87215 8.19435 21.56032 0.002029 0.004729 -0.005962 5.52071 5.02019 20.54288 -0.008164 0.006626 -0.005612 5.47739 3.24406 21.56032 0.002029 0.004729 -0.005962 0.75307 5.02622 20.45200 0.007901 0.002467 -0.002923 0.79313 3.28803 21.53740 -0.004947 0.004783 0.007176 4.35831 0.07593 20.45200 0.007901 0.002467 -0.002923 4.39836 8.23833 21.53740 -0.004947 0.004783 0.007176 1.74320 6.14446 19.82388 0.013383 -0.000466 -0.012661 1.66304 2.04510 21.74019 -0.008932 -0.002557 0.002591 5.34844 1.19416 19.82388 0.013383 -0.000466 -0.012661 5.26828 6.99540 21.74019 -0.008932 -0.002557 0.002591 2.47147 6.07355 23.08906 0.009978 -0.002213 0.010968 2.36370 3.17884 18.93277 0.006118 -0.000560 0.003789 6.07670 1.12326 23.08906 0.009978 -0.002213 0.010968 5.96894 8.12913 18.93277 0.006118 -0.000560 0.003789 6.17574 9.62134 23.76048 -0.005398 -0.017382 0.010170 0.37404 8.11247 18.85053 -0.003556 -0.010723 0.007901 2.57051 4.67105 23.76048 -0.005398 -0.017382 0.010170 3.97927 3.16218 18.85053 -0.003556 -0.010723 0.007901 ----------------------------------------------------------------------------------- total drift: 0.000352 0.002027 -0.001455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3486195943 eV energy without entropy= -505.3486195943 energy(sigma->0) = -505.34861959 d Force = 0.7647603E-04[ 0.687E-04, 0.842E-04] d Energy = 0.8799375E-04-0.115E-04 d Force = 0.3242132E+01[ 0.324E+01, 0.324E+01] d Ewald = 0.3242132E+01-0.993E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3301290E-03 (-0.6120726E-02) number of electron 320.0000012 magnetization augmentation part 24.2987262 magnetization free energy = -0.499902530682E+03 energy without entropy= -0.499902530682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1092768E-03 (-0.1292670E-03) number of electron 320.0000012 magnetization augmentation part 24.2992096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 0.9560 free energy = -0.499902639958E+03 energy without entropy= -0.499902639958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7863448E-05 (-0.2664424E-05) number of electron 320.0000012 magnetization augmentation part 24.2992096 magnetization free energy = -0.499902632095E+03 energy without entropy= -0.499902632095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6783 2 -41.6783 3 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6.1095 0.00000 224 6.1124 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 0.001 0.001 -0.001 0.002 0.002 -0.003 9.687 30.981 0.004 0.004 -0.006 0.007 0.009 -0.013 0.001 0.004 6.908 -0.001 -0.001 10.345 -0.002 -0.002 0.001 0.004 -0.001 6.908 0.001 -0.002 10.346 0.003 -0.001 -0.006 -0.001 0.001 6.908 -0.002 0.003 10.344 0.002 0.007 10.345 -0.002 -0.002 14.569 -0.003 -0.003 0.002 0.009 -0.002 10.346 0.003 -0.003 14.570 0.005 -0.003 -0.013 -0.002 0.003 10.344 -0.003 0.005 14.566 -0.001 -0.002 -0.004 0.001 0.003 -0.004 0.001 0.004 -0.001 -0.003 0.003 0.003 0.001 0.003 0.003 0.001 0.000 0.001 -0.001 0.003 0.002 -0.001 0.004 0.002 0.002 0.005 0.001 -0.004 0.003 0.001 -0.005 0.004 -0.001 -0.002 -0.001 0.000 -0.004 -0.001 0.000 -0.004 total augmentation 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0.001 -0.002 0.001 0.012 0.005 0.001 0.043 -0.016 0.021 -0.001 -0.005 -0.004 0.001 0.001 0.001 -0.000 0.001 0.011 0.006 -0.016 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288540 Edisp (eV): -5.44603 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 80964.05369 81411.18160-88042.28805 -480.99593 152.97356 597.45214 Hartree 85714.73182 86078.46984-80206.77462 -336.62741 83.71182 341.28197 E(xc) -1471.32486 -1470.88157 -1474.30979 -0.54105 0.12521 1.82311 Local ************************163888.44365 809.22450 -218.04847 -894.28001 n-local -841.54215 -836.54838 -858.97602 -2.61287 -2.40788 2.55109 augment 207.71844 208.54620 219.65812 0.31428 -1.34518 -2.62917 Kinetic 6078.38267 6081.50533 6265.75594 7.51474 -14.19277 -45.94512 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82821 -6.86670 -5.87184 0.15719 -0.12222 0.16238 ------------------------------------------------------------------------------------- Total 5.46926 4.00982 -1.62396 -3.56656 0.69408 0.41639 in kB 4.72108 3.46128 -1.40180 -3.07866 0.59913 0.35943 external pressure = 2.26 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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-.554E-04 -.900E-03 0.372E+02 0.155E+02 -.900E+01 -.438E+02 -.176E+02 0.548E+01 0.662E+01 0.209E+01 0.349E+01 0.213E-03 0.468E-04 -.134E-02 0.350E+02 0.475E+02 -.244E+03 -.386E+02 -.527E+02 0.250E+03 0.356E+01 0.522E+01 -.560E+01 -.445E-03 0.142E-04 -.192E-03 -.341E+02 0.186E+02 -.312E+01 0.404E+02 -.209E+02 -.116E+01 -.632E+01 0.231E+01 0.427E+01 -.556E-03 0.969E-04 -.148E-02 0.350E+02 0.475E+02 -.244E+03 -.386E+02 -.527E+02 0.250E+03 0.356E+01 0.522E+01 -.560E+01 -.445E-03 0.142E-04 -.192E-03 -.341E+02 0.186E+02 -.312E+01 0.404E+02 -.209E+02 -.116E+01 -.632E+01 0.231E+01 0.427E+01 -.556E-03 0.969E-04 -.148E-02 ----------------------------------------------------------------------------------------------- -.607E+02 -.536E+01 0.196E+03 0.711E-13 0.156E-12 -.107E-11 0.606E+02 0.531E+01 -.196E+03 0.124E+00 0.564E-01 -.333E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11314 9.68347 15.15074 -0.001887 -0.004699 0.015138 3.50791 4.73318 15.15074 -0.001887 -0.004699 0.015138 6.75743 9.20089 21.21831 -0.001753 0.008171 0.014501 3.15220 4.25059 21.21831 -0.001753 0.008171 0.014501 3.16486 8.25013 19.03084 -0.017191 -0.038443 0.044130 4.17072 1.26423 12.83560 -0.043038 0.041731 -0.020937 6.77010 3.29984 19.03084 -0.017191 -0.038443 0.044130 0.56548 6.21453 12.83560 -0.043038 0.041731 -0.020937 0.80801 2.50849 18.92157 0.000410 0.013460 -0.011018 6.66422 6.92661 12.20243 0.024908 -0.033448 0.007628 4.41325 7.45879 18.92157 0.000410 0.013460 -0.011018 3.05898 1.97632 12.20243 0.024908 -0.033448 0.007628 3.10729 8.75015 20.52729 0.007337 0.012699 -0.012684 4.47151 -0.02526 12.21298 -0.002300 -0.012232 -0.004305 6.71252 3.79985 20.52729 0.007337 0.012699 -0.012684 0.86628 4.92504 12.21298 -0.002300 -0.012232 -0.004305 3.15248 9.44095 18.20750 -0.004406 0.024053 -0.016321 3.74315 0.96222 14.31612 0.002787 0.015807 -0.006888 6.75771 4.49065 18.20750 -0.004406 0.024053 -0.016321 0.13792 5.91252 14.31612 0.002787 0.015807 -0.006888 1.99670 7.36015 18.81589 0.019322 0.009671 0.004928 5.38005 2.14475 12.91233 0.002222 -0.000551 0.001401 5.60193 2.40985 18.81589 0.019322 0.009671 0.004928 1.77481 7.09504 12.91233 0.002222 -0.000551 0.001401 0.99775 0.53650 16.81340 0.025785 -0.016209 0.003299 5.77159 8.54489 13.99877 -0.003228 0.009630 -0.004080 4.60298 5.48679 16.81340 0.025785 -0.016209 0.003299 2.16636 3.59459 13.99877 -0.003228 0.009630 -0.004080 1.76231 5.00562 16.25576 0.011062 0.037924 0.055831 5.03508 4.60268 13.89201 0.001522 0.007320 -0.005861 5.36755 0.05533 16.25576 0.011062 0.037924 0.055831 1.42985 9.55298 13.89201 0.001522 0.007320 -0.005861 0.59484 7.82253 16.01170 0.010982 -0.003999 -0.019119 7.07361 1.93541 14.81158 -0.022843 -0.005784 -0.027041 4.20008 2.87224 16.01170 0.010982 -0.003999 -0.019119 3.46837 6.88570 14.81158 -0.022843 -0.005784 -0.027041 1.10541 0.62332 20.73471 0.012015 0.006639 0.005475 1.02645 7.86711 21.98189 -0.000522 -0.001527 -0.000152 4.71065 5.57361 20.73471 0.012015 0.006639 0.005475 4.63168 2.91681 21.98189 -0.000522 -0.001527 -0.000152 1.57252 5.56067 20.63607 -0.009632 -0.007015 0.021697 1.64259 3.00687 21.97964 -0.000232 -0.003219 -0.002758 5.17775 0.61038 20.63607 -0.009632 -0.007015 0.021697 5.24782 7.95717 21.97964 -0.000232 -0.003219 -0.002758 3.00271 5.25415 23.11252 0.018166 0.051960 -0.025643 3.20160 3.45371 19.38232 -0.003954 -0.004287 -0.006597 6.60795 0.30385 23.11252 0.018166 0.051960 -0.025643 6.80684 8.40400 19.38232 -0.003954 -0.004287 -0.006597 1.12453 1.49831 16.75170 -0.001570 -0.016246 0.002374 6.17350 7.88879 13.33120 -0.000814 0.012159 0.001478 4.72977 6.44860 16.75170 -0.001570 -0.016246 0.002374 2.56827 2.93849 13.33120 -0.000814 0.012159 0.001478 1.81339 0.15953 17.20899 -0.006881 0.019478 -0.022362 5.22669 9.09182 13.33300 -0.009692 -0.001652 0.003793 5.41862 5.10982 17.20899 -0.006881 0.019478 -0.022362 1.62146 4.14153 13.33300 -0.009692 -0.001652 0.003793 1.07702 5.18507 15.54138 0.005124 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2.01971 21.55679 0.004459 0.003487 0.011939 1.91555 0.06999 20.54260 -0.013585 0.010146 -0.003391 1.87236 8.19486 21.56068 0.004074 0.003844 -0.007672 5.52078 5.02029 20.54260 -0.013585 0.010146 -0.003391 5.47759 3.24457 21.56068 0.004074 0.003844 -0.007672 0.75327 5.02640 20.45193 0.013539 0.005999 -0.000517 0.79296 3.28859 21.53761 -0.005433 0.003599 0.006506 4.35851 0.07610 20.45193 0.013539 0.005999 -0.000517 4.39820 8.23889 21.53761 -0.005433 0.003599 0.006506 1.74354 6.14472 19.82429 0.014540 0.002750 -0.017334 1.66280 2.04541 21.74028 -0.009826 -0.000570 0.002633 5.34878 1.19442 19.82429 0.014540 0.002750 -0.017334 5.26804 6.99570 21.74028 -0.009826 -0.000570 0.002633 2.47181 6.07358 23.08954 0.012244 -0.007105 0.011695 2.36377 3.17916 18.93275 0.010928 0.001747 0.009235 6.07704 1.12329 23.08954 0.012244 -0.007105 0.011695 5.96901 8.12946 18.93275 0.010928 0.001747 0.009235 6.17622 9.62133 23.76073 -0.015244 -0.029016 0.023684 0.37402 8.11215 18.85097 -0.005746 -0.008193 0.012357 2.57099 4.67103 23.76073 -0.015244 -0.029016 0.023684 3.97925 3.16186 18.85097 -0.005746 -0.008193 0.012357 ----------------------------------------------------------------------------------- total drift: 0.002734 0.006036 -0.001327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3486670703 eV energy without entropy= -505.3486670703 energy(sigma->0) = -505.34866707 d Force = 0.4905297E-04[-0.394E-04, 0.137E-03] d Energy = 0.4747595E-04 0.158E-05 d Force = 0.6484441E+01[ 0.648E+01, 0.648E+01] d Ewald = 0.6484441E+01-0.597E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8664625E-03 (-0.1213553E-01) number of electron 320.0000012 magnetization augmentation part 24.2979952 magnetization free energy = -0.499903506421E+03 energy without entropy= -0.499903506421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2175092E-03 (-0.2442515E-03) number of electron 320.0000012 magnetization augmentation part 24.2985603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 1.0573 free energy = -0.499903723930E+03 energy without entropy= -0.499903723930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1234984E-04 (-0.4834460E-05) number of electron 320.0000012 magnetization augmentation part 24.2981360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 1.0148 1.8769 free energy = -0.499903711580E+03 energy without entropy= -0.499903711580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7596173E-06 (-0.2925224E-05) number of electron 320.0000012 magnetization augmentation part 24.2981360 magnetization free energy = -0.499903710821E+03 energy without entropy= -0.499903710821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6774 2 -41.6774 3 -44.3679 4 -44.3679 5 -99.7829 6 -96.7326 7 -99.7829 8 -96.7326 9 -79.4953 10 -76.2139 11 -79.4953 12 -76.2139 13 -79.8753 14 -76.2499 15 -79.8753 16 -76.2499 17 -79.1418 18 -76.7766 19 -79.1418 20 -76.7766 21 -79.5005 22 -76.5381 23 -79.5005 24 -76.5381 25 -78.5605 26 -76.9606 27 -78.5605 28 -76.9606 29 -78.0775 30 -77.0341 31 -78.0775 32 -77.0341 33 -77.8674 34 -77.3581 35 -77.8674 36 -77.3581 37 -80.4354 38 -80.4220 39 -80.4354 40 -80.4220 41 -80.4993 42 -80.3348 43 -80.4993 44 -80.3348 45 -81.2158 46 -79.6315 47 -81.2158 48 -79.6315 49 -42.4831 50 -39.9193 51 -42.4831 52 -39.9193 53 -42.1940 54 -39.9285 55 -42.1940 56 -39.9285 57 -41.1056 58 -40.3800 59 -41.1056 60 -40.3800 61 -42.0931 62 -40.3505 63 -42.0931 64 -40.3505 65 -41.8288 66 -40.2014 67 -41.8288 68 -40.2014 69 -40.6730 70 -40.8818 71 -40.6730 72 -40.8818 73 -43.3668 74 -43.9073 75 -43.3668 76 -43.9073 77 -43.7541 78 -43.7964 79 -43.7541 80 -43.7964 81 -43.9039 82 -43.7385 83 -43.9039 84 -43.7385 85 -43.3166 86 -43.8207 87 -43.3166 88 -43.8207 89 -44.9891 90 -42.9592 91 -44.9891 92 -42.9592 93 -45.0436 94 -43.0259 95 -45.0436 96 -43.0259 E-fermi : -2.3368 XC(G=0): -4.2177 alpha+bet : -3.1374 Fermi energy: -2.3367716620 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2266 2.00000 2 -28.2078 2.00000 3 -25.9379 2.00000 4 -25.9226 2.00000 5 -25.4361 2.00000 6 -25.3525 2.00000 7 -25.2334 2.00000 8 -25.1913 2.00000 9 -25.1670 2.00000 10 -25.1620 2.00000 11 -25.1552 2.00000 12 -24.9212 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Alpha Z 212.73865 212.73865 212.73865 Ewald 80954.41676 81401.22476-88032.15644 -481.87166 153.36621 597.77324 Hartree 85705.40198 86069.15908-80197.32540 -336.94102 83.67033 341.19717 E(xc) -1471.31143 -1470.86702 -1474.29381 -0.54250 0.12652 1.82432 Local ************************163868.92557 810.29039 -218.27879 -894.40846 n-local -841.49265 -836.55272 -858.95776 -2.62573 -2.39870 2.55834 augment 207.71722 208.53584 219.64436 0.32103 -1.35274 -2.63350 Kinetic 6078.35250 6081.45699 6265.62283 7.61238 -14.31688 -46.02968 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82794 -6.86560 -5.87155 0.15671 -0.12235 0.16216 ------------------------------------------------------------------------------------- Total 5.43568 3.95381 -1.67355 -3.60039 0.69361 0.44359 in kB 4.69210 3.41294 -1.44461 -3.10786 0.59873 0.38291 external pressure = 2.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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7.45883 18.92114 -0.004983 0.016921 -0.010416 3.05868 1.97632 12.20246 0.018721 -0.025885 0.000986 3.10718 8.75044 20.52726 0.011791 0.010346 -0.020375 4.47103 -0.02529 12.21179 -0.004262 0.004508 0.010756 6.71242 3.80015 20.52726 0.011791 0.010346 -0.020375 0.86580 4.92501 12.21179 -0.004262 0.004508 0.010756 3.15174 9.44103 18.20700 0.000398 0.003437 -0.000688 3.74283 0.96192 14.31602 0.004826 0.013405 -0.015899 6.75697 4.49074 18.20700 0.000398 0.003437 -0.000688 0.13760 5.91221 14.31602 0.004826 0.013405 -0.015899 1.99666 7.36006 18.81633 0.016919 0.004140 0.002330 5.37996 2.14449 12.91264 -0.005580 -0.003191 -0.004649 5.60190 2.40976 18.81633 0.016919 0.004140 0.002330 1.77472 7.09479 12.91264 -0.005580 -0.003191 -0.004649 0.99823 0.53674 16.81243 0.026315 -0.009528 0.007721 5.77152 8.54516 13.99824 -0.004589 0.012147 0.000731 4.60347 5.48704 16.81243 0.026315 -0.009528 0.007721 2.16628 3.59486 13.99824 -0.004589 0.012147 0.000731 1.76185 5.00521 16.25587 0.008826 0.036885 0.045819 5.03465 4.60204 13.89224 0.017494 0.011599 -0.009813 5.36708 0.05492 16.25587 0.008826 0.036885 0.045819 1.42941 9.55233 13.89224 0.017494 0.011599 -0.009813 0.59454 7.82197 16.01138 0.013623 0.003061 -0.010902 7.07342 1.93477 14.81125 -0.018107 -0.004304 -0.020263 4.19977 2.87168 16.01138 0.013623 0.003061 -0.010902 3.46818 6.88506 14.81125 -0.018107 -0.004304 -0.020263 1.10546 0.62378 20.73455 0.015877 0.001071 0.004793 1.02698 7.86747 21.98239 -0.004987 -0.002200 -0.000852 4.71070 5.57407 20.73455 0.015877 0.001071 0.004793 4.63222 2.91717 21.98239 -0.004987 -0.002200 -0.000852 1.57292 5.56094 20.63653 -0.013902 -0.008623 0.016702 1.64216 3.00729 21.98001 0.003552 -0.003963 -0.003108 5.17815 0.61065 20.63653 -0.013902 -0.008623 0.016702 5.24739 7.95758 21.98001 0.003552 -0.003963 -0.003108 3.00305 5.25426 23.11296 0.021424 0.035181 -0.020354 3.20162 3.45373 19.38315 -0.002331 -0.009891 -0.019551 6.60828 0.30397 23.11296 0.021424 0.035181 -0.020354 6.80686 8.40402 19.38315 -0.002331 -0.009891 -0.019551 1.12493 1.49865 16.75156 -0.005894 -0.016802 -0.000273 6.17342 7.88926 13.33061 -0.000362 0.010644 0.001261 4.73016 6.44894 16.75156 -0.005894 -0.016802 -0.000273 2.56818 2.93897 13.33061 -0.000362 0.010644 0.001261 1.81381 0.16058 17.20864 -0.003886 0.011624 -0.020365 5.22647 9.09210 13.33266 -0.009292 -0.002133 0.003367 5.41905 5.11087 17.20864 -0.003886 0.011624 -0.020365 1.62124 4.14181 13.33266 -0.009292 -0.002133 0.003367 1.07703 5.18442 15.54051 0.010313 0.005934 -0.027696 5.89039 5.09635 14.00920 -0.004729 -0.022904 -0.004441 4.68226 0.23412 15.54051 0.010313 0.005934 -0.027696 2.28515 0.14606 14.00920 -0.004729 -0.022904 -0.004441 1.73155 5.79890 16.82100 -0.010402 -0.043398 -0.021614 5.19130 3.79914 13.32840 0.007542 -0.017325 0.011848 5.33679 0.84861 16.82100 -0.010402 -0.043398 -0.021614 1.58607 8.74943 13.32840 0.007542 -0.017325 0.011848 1.55483 7.88683 15.81994 -0.012854 -0.006493 -0.011212 6.43790 2.02989 14.01692 0.003677 -0.005033 0.011754 5.16006 2.93654 15.81994 -0.012854 -0.006493 -0.011212 2.83267 6.98018 14.01692 0.003677 -0.005033 0.011754 0.30551 7.11389 15.33158 -0.004764 -0.004602 -0.000218 0.68135 2.42201 14.53385 -0.013975 -0.018982 0.001250 3.91074 2.16359 15.33158 -0.004764 -0.004602 -0.000218 4.28659 7.37230 14.53385 -0.013975 -0.018982 0.001250 0.97015 1.22342 19.93260 -0.004348 0.001573 -0.004616 0.96539 6.97033 21.55728 0.005613 0.004822 0.012198 4.57539 6.17372 19.93260 -0.004348 0.001573 -0.004616 4.57063 2.02003 21.55728 0.005613 0.004822 0.012198 1.91554 0.07021 20.54217 -0.016930 0.012982 -0.001761 1.87269 8.19563 21.56115 0.004785 0.001815 -0.008397 5.52077 5.02051 20.54217 -0.016930 0.012982 -0.001761 5.47793 3.24534 21.56115 0.004785 0.001815 -0.008397 0.75368 5.02670 20.45181 0.016527 0.008032 0.001261 0.79267 3.28943 21.53798 -0.004986 0.001725 0.006259 4.35891 0.07641 20.45181 0.016527 0.008032 0.001261 4.39791 8.23973 21.53798 -0.004986 0.001725 0.006259 1.74417 6.14512 19.82474 0.013643 0.001045 -0.014615 1.66237 2.04585 21.74042 -0.010956 0.001223 0.002232 5.34940 1.19482 19.82474 0.013643 0.001045 -0.014615 5.26761 6.99615 21.74042 -0.010956 0.001223 0.002232 2.47240 6.07356 23.09033 0.005163 0.002441 0.011926 2.36397 3.17965 18.93280 0.012150 0.003147 0.013279 6.07764 1.12326 23.09033 0.005163 0.002441 0.011926 5.96921 8.12995 18.93280 0.012150 0.003147 0.013279 6.17678 9.62106 23.76129 -0.011311 -0.022166 0.016825 0.37394 8.11162 18.85173 -0.007553 -0.005231 0.016671 2.57155 4.67076 23.76129 -0.011311 -0.022166 0.016825 3.97918 3.16132 18.85173 -0.007553 -0.005231 0.016671 ----------------------------------------------------------------------------------- total drift: 0.008090 0.008568 0.005589 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3491577954 eV energy without entropy= -505.3491577954 energy(sigma->0) = -505.34915780 d Force = 0.4650696E-03[ 0.355E-03, 0.575E-03] d Energy = 0.4907251E-03-0.257E-04 d Force = 0.9462133E+01[ 0.946E+01, 0.946E+01] d Ewald = 0.9462134E+01-0.811E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000491 1 .order -0.000465 -0.000575 -0.000355 (g-gl).g = 0.414E-02 g.g = 0.352E-02 gl.gl = 0.284E-02 g(Force) = 0.352E-02 g(Stress)= 0.000E+00 ortho =-0.218E-03 gamma = 1.45963 trial = 0.17943 opt step = 0.47003 (harmonic = 0.47003) maximal distance =0.00275361 next E = -505.349420 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7822974E-03 (-0.3218074E-01) number of electron 320.0000013 magnetization augmentation part 24.2968026 magnetization free energy = -0.499904493878E+03 energy without entropy= -0.499904493878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6076082E-03 (-0.6720367E-03) number of electron 320.0000013 magnetization augmentation part 24.2977063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 1.0405 free energy = -0.499905101486E+03 energy without entropy= -0.499905101486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3688873E-04 (-0.1252129E-04) number of electron 320.0000013 magnetization augmentation part 24.2969547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 1.0051 1.8428 free energy = -0.499905064597E+03 energy without entropy= -0.499905064597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4234287E-05 (-0.8149027E-05) number of electron 320.0000013 magnetization augmentation part 24.2969547 magnetization free energy = -0.499905060363E+03 energy without entropy= -0.499905060363E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6756 2 -41.6756 3 -44.3687 4 -44.3687 5 -99.7854 6 -96.7328 7 -99.7854 8 -96.7328 9 -79.5001 10 -76.2182 11 -79.5001 12 -76.2182 13 -79.8760 14 -76.2455 15 -79.8760 16 -76.2455 17 -79.1392 18 -76.7749 19 -79.1392 20 -76.7749 21 -79.5050 22 -76.5384 23 -79.5050 24 -76.5384 25 -78.5624 26 -76.9593 27 -78.5624 28 -76.9593 29 -78.0751 30 -77.0317 31 -78.0751 32 -77.0317 33 -77.8682 34 -77.3573 35 -77.8682 36 -77.3573 37 -80.4359 38 -80.4218 39 -80.4359 40 -80.4218 41 -80.4989 42 -80.3333 43 -80.4989 44 -80.3333 45 -81.2155 46 -79.6354 47 -81.2155 48 -79.6354 49 -42.4840 50 -39.9197 51 -42.4840 52 -39.9197 53 -42.1960 54 -39.9275 55 -42.1960 56 -39.9275 57 -41.0974 58 -40.3745 59 -41.0974 60 -40.3745 61 -42.0930 62 -40.3477 63 -42.0930 64 -40.3477 65 -41.8296 66 -40.2028 67 -41.8296 68 -40.2028 69 -40.6752 70 -40.8825 71 -40.6752 72 -40.8825 73 -43.3684 74 -43.9066 75 -43.3684 76 -43.9066 77 -43.7518 78 -43.7969 79 -43.7518 80 -43.7969 81 -43.9027 82 -43.7376 83 -43.9027 84 -43.7376 85 -43.3150 86 -43.8190 87 -43.3150 88 -43.8190 89 -44.9941 90 -42.9617 91 -44.9941 92 -42.9617 93 -45.0392 94 -43.0273 95 -45.0392 96 -43.0273 E-fermi : -2.3372 XC(G=0): -4.2193 alpha+bet : -3.1374 Fermi energy: -2.3371664810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2248 2.00000 2 -28.2059 2.00000 3 -25.9375 2.00000 4 -25.9223 2.00000 5 -25.4351 2.00000 6 -25.3518 2.00000 7 -25.2323 2.00000 8 -25.1880 2.00000 9 -25.1637 2.00000 10 -25.1612 2.00000 11 -25.1545 2.00000 12 -24.9206 2.00000 13 -24.7968 2.00000 14 -24.7514 2.00000 15 -24.3490 2.00000 16 -24.3451 2.00000 17 -24.1073 2.00000 18 -24.0762 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Hartree 85689.93750 86053.73678-80181.67872 -337.47226 83.60162 341.05384 E(xc) -1471.29121 -1470.84477 -1474.26878 -0.54538 0.12863 1.82669 Local ************************163836.97016 812.04442 -218.65033 -894.60380 n-local -841.42395 -836.57059 -858.93668 -2.64496 -2.38391 2.56998 augment 207.71871 208.52174 219.62544 0.33191 -1.36439 -2.64009 Kinetic 6078.29900 6081.36495 6265.38999 7.77134 -14.51339 -46.16394 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.82748 -6.86382 -5.87105 0.15594 -0.12256 0.16181 ------------------------------------------------------------------------------------- Total 5.37970 3.84799 -1.77594 -3.64994 0.69688 0.49552 in kB 4.64377 3.32160 -1.53300 -3.15063 0.60155 0.42773 external pressure = 2.14 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 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0.462E-03 ----------------------------------------------------------------------------------------------- -.611E+02 -.545E+01 0.196E+03 0.185E-12 -.156E-12 -.222E-11 0.611E+02 0.547E+01 -.196E+03 -.958E-02 -.715E-02 0.709E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11385 9.68276 15.15178 -0.017236 -0.005038 0.009411 3.50861 4.73246 15.15178 -0.017236 -0.005038 0.009411 6.75840 9.20136 21.21902 -0.008346 0.010061 0.026485 3.15317 4.25106 21.21902 -0.008346 0.010061 0.026485 3.16484 8.24965 19.03064 -0.019319 0.033867 0.020716 4.16959 1.26431 12.83455 0.000111 -0.015059 -0.007217 6.77007 3.29936 19.03064 -0.019319 0.033867 0.020716 0.56436 6.21461 12.83455 0.000111 -0.015059 -0.007217 0.80843 2.50860 18.92044 -0.013234 0.022287 -0.008749 6.66344 6.92661 12.20250 0.006772 -0.013599 -0.010309 4.41367 7.45890 18.92044 -0.013234 0.022287 -0.008749 3.05820 1.97632 12.20250 0.006772 -0.013599 -0.010309 3.10701 8.75091 20.52721 0.019067 0.006874 -0.030901 4.47026 -0.02533 12.20988 -0.008426 0.030793 0.032945 6.71225 3.80062 20.52721 0.019067 0.006874 -0.030901 0.86502 4.92496 12.20988 -0.008426 0.030793 0.032945 3.15054 9.44117 18.20621 0.007942 -0.030062 0.025125 3.74232 0.96142 14.31586 0.007205 0.009409 -0.030383 6.75577 4.49088 18.20621 0.007942 -0.030062 0.025125 0.13708 5.91172 14.31586 0.007205 0.009409 -0.030383 1.99661 7.35991 18.81705 0.012820 -0.005199 -0.001183 5.37982 2.14408 12.91315 -0.017995 -0.007252 -0.014079 5.60184 2.40962 18.81705 0.012820 -0.005199 -0.001183 1.77458 7.09438 12.91315 -0.017995 -0.007252 -0.014079 0.99902 0.53713 16.81085 0.027082 0.002427 0.013243 5.77139 8.54559 13.99738 -0.006382 0.016434 0.006925 4.60425 5.48743 16.81085 0.027082 0.002427 0.013243 2.16616 3.59530 13.99738 -0.006382 0.016434 0.006925 1.76109 5.00454 16.25604 0.004430 0.033343 0.028205 5.03395 4.60099 13.89262 0.041673 0.016807 -0.016292 5.36632 0.05425 16.25604 0.004430 0.033343 0.028205 1.42871 9.55129 13.89262 0.041673 0.016807 -0.016292 0.59404 7.82106 16.01085 0.016339 0.013348 0.001417 7.07311 1.93373 14.81073 -0.010771 -0.003109 -0.009914 4.19928 2.87076 16.01085 0.016339 0.013348 0.001417 3.46787 6.88403 14.81073 -0.010771 -0.003109 -0.009914 1.10554 0.62452 20.73428 0.021757 -0.006995 0.004211 1.02785 7.86805 21.98321 -0.010619 -0.002239 -0.001358 4.71077 5.57481 20.73428 0.021757 -0.006995 0.004211 4.63308 2.91775 21.98321 -0.010619 -0.002239 -0.001358 1.57357 5.56137 20.63728 -0.019802 -0.010287 0.009204 1.64146 3.00796 21.98060 0.008967 -0.004097 -0.003185 5.17880 0.61108 20.63728 -0.019802 -0.010287 0.009204 5.24669 7.95825 21.98060 0.008967 -0.004097 -0.003185 3.00359 5.25445 23.11368 0.026724 0.006727 -0.010807 3.20165 3.45376 19.38451 0.000389 -0.018913 -0.038668 6.60883 0.30416 23.11368 0.026724 0.006727 -0.010807 6.80689 8.40405 19.38451 0.000389 -0.018913 -0.038668 1.12556 1.49920 16.75133 -0.012944 -0.018007 -0.004167 6.17329 7.89004 13.32965 0.000292 0.008403 0.001305 4.73080 6.44949 16.75133 -0.012944 -0.018007 -0.004167 2.56805 2.93974 13.32965 0.000292 0.008403 0.001305 1.81451 0.16228 17.20807 0.001219 -0.001385 -0.016710 5.22612 9.09255 13.33211 -0.008793 -0.002724 0.002549 5.41975 5.11258 17.20807 0.001219 -0.001385 -0.016710 1.62088 4.14225 13.33211 -0.008793 -0.002724 0.002549 1.07704 5.18337 15.53910 0.019139 0.006695 -0.013717 5.89033 5.09496 14.00904 -0.016490 -0.023577 -0.001859 4.68228 0.23307 15.53910 0.019139 0.006695 -0.013717 2.28509 0.14467 14.00904 -0.016490 -0.023577 -0.001859 1.73036 5.79856 16.82054 -0.012514 -0.039825 -0.020769 5.19147 3.79790 13.32916 0.001148 -0.017939 0.012183 5.33559 0.84826 16.82054 -0.012514 -0.039825 -0.020769 1.58623 8.74820 13.32916 0.001148 -0.017939 0.012183 1.55442 7.88596 15.81998 -0.012574 -0.007001 -0.012318 6.43799 2.02895 14.01648 -0.001343 -0.004317 0.005741 5.15965 2.93566 15.81998 -0.012574 -0.007001 -0.012318 2.83275 6.97925 14.01648 -0.001343 -0.004317 0.005741 0.30514 7.11325 15.33118 -0.007196 -0.011935 -0.007513 0.68124 2.42098 14.53408 -0.014980 -0.018777 -0.001007 3.91038 2.16296 15.33118 -0.007196 -0.011935 -0.007513 4.28648 7.37127 14.53408 -0.014980 -0.018777 -0.001007 0.97002 1.22364 19.93206 -0.003918 0.002608 -0.003634 0.96636 6.97085 21.55808 0.007357 0.006713 0.012532 4.57525 6.17393 19.93206 -0.003918 0.002608 -0.003634 4.57159 2.02056 21.55808 0.007357 0.006713 0.012532 1.91551 0.07057 20.54148 -0.021889 0.017380 0.000742 1.87323 8.19689 21.56191 0.005795 -0.001491 -0.009723 5.52075 5.02086 20.54148 -0.021889 0.017380 0.000742 5.47847 3.24659 21.56191 0.005795 -0.001491 -0.009723 0.75433 5.02719 20.45161 0.021039 0.011118 0.004022 0.79221 3.29080 21.53858 -0.004253 -0.001315 0.005576 4.35957 0.07690 20.45161 0.021039 0.011118 0.004022 4.39744 8.24109 21.53858 -0.004253 -0.001315 0.005576 1.74517 6.14577 19.82545 0.012210 -0.001684 -0.010327 1.66167 2.04657 21.74066 -0.012580 0.003674 0.001457 5.35041 1.19547 19.82545 0.012210 -0.001684 -0.010327 5.26691 6.99686 21.74066 -0.012580 0.003674 0.001457 2.47337 6.07352 23.09162 -0.006573 0.018257 0.012203 2.36430 3.18044 18.93288 0.013943 0.005463 0.019831 6.07860 1.12322 23.09162 -0.006573 0.018257 0.012203 5.96953 8.13074 18.93288 0.013943 0.005463 0.019831 6.17769 9.62062 23.76220 -0.004913 -0.010570 0.005213 0.37381 8.11075 18.85295 -0.010328 -0.000292 0.023548 2.57246 4.67032 23.76220 -0.004913 -0.010570 0.005213 3.97905 3.16046 18.85295 -0.010328 -0.000292 0.023548 ----------------------------------------------------------------------------------- total drift: 0.011328 0.010321 0.008006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3495564507 eV energy without entropy= -505.3495564507 energy(sigma->0) = -505.34955645 d Force = 0.3067659E-03[ 0.380E-04, 0.575E-03] d Energy = 0.3986554E-03-0.919E-04 d Force = 0.1532695E+02[ 0.153E+02, 0.153E+02] d Ewald = 0.1532695E+02 0.648E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9833208E-03 (-0.4937782E-02) number of electron 320.0000013 magnetization augmentation part 24.2994008 magnetization free energy = -0.499906047918E+03 energy without entropy= -0.499906047918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9847447E-04 (-0.1216893E-03) number of electron 320.0000013 magnetization augmentation part 24.2989186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 1.1199 free energy = -0.499906146392E+03 energy without entropy= -0.499906146392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8721981E-05 (-0.3674278E-05) number of electron 320.0000013 magnetization augmentation part 24.2989186 magnetization free energy = -0.499906137670E+03 energy without entropy= -0.499906137670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6755 2 -41.6755 3 -44.3704 4 -44.3704 5 -99.7843 6 -96.7308 7 -99.7843 8 -96.7308 9 -79.4964 10 -76.2183 11 -79.4964 12 -76.2183 13 -79.8775 14 -76.2479 15 -79.8775 16 -76.2479 17 -79.1390 18 -76.7727 19 -79.1390 20 -76.7727 21 -79.5041 22 -76.5345 23 -79.5041 24 -76.5345 25 -78.5629 26 -76.9579 27 -78.5629 28 -76.9579 29 -78.0744 30 -77.0315 31 -78.0744 32 -77.0315 33 -77.8673 34 -77.3579 35 -77.8673 36 -77.3579 37 -80.4369 38 -80.4241 39 -80.4369 40 -80.4241 41 -80.4999 42 -80.3345 43 -80.4999 44 -80.3345 45 -81.2173 46 -79.6376 47 -81.2173 48 -79.6376 49 -42.4881 50 -39.9181 51 -42.4881 52 -39.9181 53 -42.2019 54 -39.9285 55 -42.2019 56 -39.9285 57 -41.0931 58 -40.3811 59 -41.0931 60 -40.3811 61 -42.1064 62 -40.3457 63 -42.1064 64 -40.3457 65 -41.8329 66 -40.2058 67 -41.8329 68 -40.2058 69 -40.6724 70 -40.8844 71 -40.6724 72 -40.8844 73 -43.3673 74 -43.9089 75 -43.3673 76 -43.9089 77 -43.7586 78 -43.7965 79 -43.7586 80 -43.7965 81 -43.9087 82 -43.7377 83 -43.9087 84 -43.7377 85 -43.3112 86 -43.8202 87 -43.3112 88 -43.8202 89 -44.9928 90 -42.9681 91 -44.9928 92 -42.9681 93 -45.0331 94 -43.0342 95 -45.0331 96 -43.0342 E-fermi : -2.3346 XC(G=0): -4.2174 alpha+bet : -3.1374 Fermi energy: -2.3345982065 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2267 2.00000 2 -28.2078 2.00000 3 -25.9358 2.00000 4 -25.9205 2.00000 5 -25.4363 2.00000 6 -25.3531 2.00000 7 -25.2340 2.00000 8 -25.1901 2.00000 9 -25.1658 2.00000 10 -25.1625 2.00000 11 -25.1558 2.00000 12 -24.9221 2.00000 13 -24.7984 2.00000 14 -24.7527 2.00000 15 -24.3526 2.00000 16 -24.3490 2.00000 17 -24.1057 2.00000 18 -24.0747 2.00000 19 -24.0554 2.00000 20 -24.0410 2.00000 21 -23.8157 2.00000 22 -23.7190 2.00000 23 -23.2943 2.00000 24 -23.2741 2.00000 25 -22.8484 2.00000 26 -22.8296 2.00000 27 -22.5340 2.00000 28 -22.4977 2.00000 29 -22.0081 2.00000 30 -21.9881 2.00000 31 -21.7878 2.00000 32 -21.7466 2.00000 33 -21.6416 2.00000 34 -21.5794 2.00000 35 -21.1439 2.00000 36 -20.9696 2.00000 37 -20.9132 2.00000 38 -20.7997 2.00000 39 -20.7581 2.00000 40 -20.7017 2.00000 41 -14.5285 2.00000 42 -14.1657 2.00000 43 -13.7517 2.00000 44 -13.7125 2.00000 45 -13.5705 2.00000 46 -13.4807 2.00000 47 -13.2198 2.00000 48 -12.8904 2.00000 49 -12.6604 2.00000 50 -12.6371 2.00000 51 -12.6103 2.00000 52 -12.4924 2.00000 53 -12.3572 2.00000 54 -12.3205 2.00000 55 -11.6972 2.00000 56 -11.6635 2.00000 57 -11.5863 2.00000 58 -11.4746 2.00000 59 -11.4233 2.00000 60 -11.4072 2.00000 61 -11.3120 2.00000 62 -10.9324 2.00000 63 -10.8729 2.00000 64 -10.8447 2.00000 65 -10.7026 2.00000 66 -10.6573 2.00000 67 -10.5471 2.00000 68 -10.5440 2.00000 69 -10.3577 2.00000 70 -10.3114 2.00000 71 -10.2668 2.00000 72 -10.2198 2.00000 73 -10.1167 2.00000 74 -10.0406 2.00000 75 -9.9725 2.00000 76 -9.9187 2.00000 77 -9.8982 2.00000 78 -9.7362 2.00000 79 -9.7212 2.00000 80 -9.7037 2.00000 81 -9.5933 2.00000 82 -9.4874 2.00000 83 -9.4586 2.00000 84 -9.3567 2.00000 85 -9.3157 2.00000 86 -9.1025 2.00000 87 -8.7118 2.00000 88 -8.5996 2.00000 89 -8.5717 2.00000 90 -8.4359 2.00000 91 -8.4101 2.00000 92 -8.2685 2.00000 93 -8.2640 2.00000 94 -8.1964 2.00000 95 -8.0747 2.00000 96 -8.0592 2.00000 97 -7.9878 2.00000 98 -7.9335 2.00000 99 -7.8454 2.00000 100 -7.7838 2.00000 101 -7.7112 2.00000 102 -7.6876 2.00000 103 -7.6724 2.00000 104 -7.6610 2.00000 105 -7.6515 2.00000 106 -7.6080 2.00000 107 -7.5476 2.00000 108 -7.5342 2.00000 109 -7.4631 2.00000 110 -7.4545 2.00000 111 -7.4528 2.00000 112 -7.3944 2.00000 113 -7.3263 2.00000 114 -7.3070 2.00000 115 -7.2573 2.00000 116 -7.2335 2.00000 117 -7.2298 2.00000 118 -7.0811 2.00000 119 -7.0777 2.00000 120 -6.8585 2.00000 121 -6.7266 2.00000 122 -6.7208 2.00000 123 -6.5698 2.00000 124 -6.4842 2.00000 125 -6.4297 2.00000 126 -6.2869 2.00000 127 -6.1304 2.00000 128 -5.9959 2.00000 129 -5.9793 2.00000 130 -5.8861 2.00000 131 -5.8107 2.00000 132 -5.7263 2.00000 133 -5.5920 2.00000 134 -5.4854 2.00000 135 -5.3494 2.00000 136 -5.2714 2.00000 137 -5.2190 2.00000 138 -5.1423 2.00000 139 -5.0876 2.00000 140 -4.9129 2.00000 141 -4.8800 2.00000 142 -4.8015 2.00000 143 -4.7247 2.00000 144 -4.6076 2.00000 145 -4.5631 2.00000 146 -4.4575 2.00000 147 -4.4562 2.00000 148 -4.4302 2.00000 149 -4.4126 2.00000 150 -4.3271 2.00000 151 -4.2330 2.00000 152 -4.2113 2.00000 153 -3.8855 2.00000 154 -3.7979 2.00000 155 -2.9932 2.00000 156 -2.9695 2.00000 157 -2.9492 2.00000 158 -2.8624 2.00000 159 -2.6308 2.00000 160 -2.6222 2.00000 161 -1.0906 0.00000 162 0.2094 0.00000 163 0.3733 0.00000 164 0.8191 0.00000 165 1.3983 0.00000 166 1.5251 0.00000 167 2.0414 0.00000 168 2.1409 0.00000 169 2.2592 0.00000 170 2.2666 0.00000 171 2.3839 0.00000 172 2.5387 0.00000 173 2.6655 0.00000 174 2.7523 0.00000 175 2.8961 0.00000 176 3.0115 0.00000 177 3.0775 0.00000 178 3.1314 0.00000 179 3.1705 0.00000 180 3.3118 0.00000 181 3.3448 0.00000 182 3.3896 0.00000 183 3.4696 0.00000 184 3.5926 0.00000 185 3.6287 0.00000 186 3.7952 0.00000 187 3.8198 0.00000 188 3.8956 0.00000 189 3.9458 0.00000 190 4.0313 0.00000 191 4.0354 0.00000 192 4.0897 0.00000 193 4.1829 0.00000 194 4.3029 0.00000 195 4.4108 0.00000 196 4.4437 0.00000 197 4.4677 0.00000 198 4.5785 0.00000 199 4.6476 0.00000 200 4.8447 0.00000 201 4.9458 0.00000 202 5.0539 0.00000 203 5.0553 0.00000 204 5.1220 0.00000 205 5.1486 0.00000 206 5.2669 0.00000 207 5.3211 0.00000 208 5.3371 0.00000 209 5.4409 0.00000 210 5.4690 0.00000 211 5.5327 0.00000 212 5.5745 0.00000 213 5.5757 0.00000 214 5.6584 0.00000 215 5.7123 0.00000 216 5.7931 0.00000 217 5.8749 0.00000 218 5.8915 0.00000 219 5.9451 0.00000 220 5.9782 0.00000 221 6.0134 0.00000 222 6.0436 0.00000 223 6.1248 0.00000 224 6.1257 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.611E+02 -.534E+01 0.196E+03 0.576E-12 -.106E-11 -.411E-12 0.612E+02 0.536E+01 -.196E+03 -.405E-01 -.170E-01 0.194E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11381 9.68254 15.15212 -0.015295 -0.004714 0.006444 3.50858 4.73224 15.15212 -0.015295 -0.004714 0.006444 6.75853 9.20158 21.21949 -0.008871 0.008273 0.022738 3.15329 4.25128 21.21949 -0.008871 0.008273 0.022738 3.16461 8.24993 19.03083 -0.006203 0.014152 0.016163 4.16934 1.26416 12.83423 0.003110 -0.000988 0.004022 6.76984 3.29964 19.03083 -0.006203 0.014152 0.016163 0.56411 6.21446 12.83423 0.003110 -0.000988 0.004022 0.80838 2.50888 18.92008 -0.016074 0.022607 -0.005137 6.66334 6.92646 12.20240 -0.000554 -0.007813 -0.012811 4.41361 7.45918 18.92008 -0.016074 0.022607 -0.005137 3.05810 1.97616 12.20240 -0.000554 -0.007813 -0.012811 3.10717 8.75116 20.52684 0.015805 0.007902 -0.017914 4.46988 -0.02499 12.20956 -0.005446 0.011269 0.019195 6.71241 3.80087 20.52684 0.015805 0.007902 -0.017914 0.86465 4.92530 12.20956 -0.005446 0.011269 0.019195 3.15019 9.44088 18.20620 0.005028 -0.013392 0.014627 3.74221 0.96135 14.31545 0.006370 0.006237 -0.022109 6.75542 4.49058 18.20620 0.005028 -0.013392 0.014627 0.13698 5.91164 14.31545 0.006370 0.006237 -0.022109 1.99673 7.35980 18.81730 0.007393 -0.007312 0.002056 5.37956 2.14385 12.91317 -0.014918 -0.005082 -0.014671 5.60197 2.40951 18.81730 0.007393 -0.007312 0.002056 1.77432 7.09414 12.91317 -0.014918 -0.005082 -0.014671 0.99962 0.53730 16.81043 0.011684 -0.001180 0.004475 5.77127 8.54594 13.99714 -0.003990 0.014334 0.004746 4.60485 5.48760 16.81043 0.011684 -0.001180 0.004475 2.16604 3.59564 13.99714 -0.003990 0.014334 0.004746 1.76086 5.00468 16.25643 -0.001699 -0.007650 -0.011612 5.03417 4.60080 13.89257 0.016352 -0.000644 -0.017627 5.36610 0.05439 16.25643 -0.001699 -0.007650 -0.011612 1.42893 9.55110 13.89257 0.016352 -0.000644 -0.017627 0.59405 7.82088 16.01067 -0.001102 0.006343 -0.000730 7.07287 1.93332 14.81042 -0.009729 -0.009025 -0.000854 4.19929 2.87058 16.01067 -0.001102 0.006343 -0.000730 3.46764 6.88361 14.81042 -0.009729 -0.009025 -0.000854 1.10582 0.62471 20.73424 0.005779 0.005427 0.002679 1.02804 7.86823 21.98349 -0.001470 0.007605 -0.001422 4.71105 5.57500 20.73424 0.005779 0.005427 0.002679 4.63327 2.91794 21.98349 -0.001470 0.007605 -0.001422 1.57358 5.56141 20.63765 -0.001379 0.005461 0.003598 1.64130 3.00816 21.98078 0.004648 0.002060 -0.002653 5.17881 0.61112 20.63765 -0.001379 0.005461 0.003598 5.24654 7.95845 21.98078 0.004648 0.002060 -0.002653 3.00410 5.25460 23.11382 0.011462 -0.001833 0.007907 3.20167 3.45355 19.38456 0.001749 -0.004986 -0.012591 6.60934 0.30430 23.11382 0.011462 -0.001833 0.007907 6.80690 8.40385 19.38456 0.001749 -0.004986 -0.012591 1.12565 1.49919 16.75120 -0.011952 -0.005486 -0.004967 6.17324 7.89042 13.32932 -0.000041 0.008858 0.003023 4.73088 6.44949 16.75120 -0.011952 -0.005486 -0.004967 2.56801 2.94012 13.32932 -0.000041 0.008858 0.003023 1.81478 0.16289 17.20767 0.016106 -0.009493 -0.009542 5.22589 9.09268 13.33193 -0.008846 -0.001740 0.002242 5.42001 5.11318 17.20767 0.016106 -0.009493 -0.009542 1.62065 4.14239 13.33193 -0.008846 -0.001740 0.002242 1.07727 5.18306 15.53843 0.025389 0.006623 -0.003603 5.89012 5.09418 14.00897 0.003677 -0.011002 0.000749 4.68250 0.23277 15.53843 0.025389 0.006623 -0.003603 2.28489 0.14389 14.00897 0.003677 -0.011002 0.000749 1.72978 5.79798 16.82013 -0.014589 0.000470 0.007070 5.19154 3.79724 13.32958 0.000393 -0.016060 0.012883 5.33501 0.84768 16.82013 -0.014589 0.000470 0.007070 1.58631 8.74754 13.32958 0.000393 -0.016060 0.012883 1.55413 7.88556 15.81986 0.001544 -0.005820 -0.014940 6.43800 2.02857 14.01639 -0.006658 -0.003460 -0.001420 5.15936 2.93526 15.81986 0.001544 -0.005820 -0.014940 2.83277 6.97886 14.01639 -0.006658 -0.003460 -0.001420 0.30493 7.11289 15.33094 -0.005011 -0.007924 -0.004649 0.68103 2.42039 14.53415 -0.010523 -0.015701 -0.003652 3.91016 2.16259 15.33094 -0.005011 -0.007924 -0.004649 4.28626 7.37068 14.53415 -0.010523 -0.015701 -0.003652 0.96992 1.22375 19.93181 -0.002780 0.002074 -0.000712 0.96679 6.97112 21.55851 0.006298 0.001089 0.009688 4.57516 6.17404 19.93181 -0.002780 0.002074 -0.000712 4.57203 2.02083 21.55851 0.006298 0.001089 0.009688 1.91526 0.07090 20.54123 -0.008528 0.009923 -0.002103 1.87350 8.19732 21.56207 -0.000673 -0.004184 -0.006582 5.52049 5.02119 20.54123 -0.008528 0.009923 -0.002103 5.47873 3.24703 21.56207 -0.000673 -0.004184 -0.006582 0.75481 5.02750 20.45159 0.008091 0.003220 0.001206 0.79199 3.29128 21.53886 0.000049 -0.002767 0.006744 4.36005 0.07721 20.45159 0.008091 0.003220 0.001206 4.39722 8.24157 21.53886 0.000049 -0.002767 0.006744 1.74568 6.14598 19.82559 0.010068 -0.005887 -0.002351 1.66128 2.04687 21.74076 -0.011546 -0.000003 0.000226 5.35092 1.19569 19.82559 0.010068 -0.005887 -0.002351 5.26651 6.99717 21.74076 -0.011546 -0.000003 0.000226 2.47364 6.07371 23.09223 -0.002354 0.012399 0.011610 2.36458 3.18079 18.93314 -0.001432 -0.000461 0.010293 6.07888 1.12342 23.09223 -0.002354 0.012399 0.011610 5.96981 8.13109 18.93314 -0.001432 -0.000461 0.010293 6.17797 9.62034 23.76259 0.006611 0.004261 -0.011599 0.37365 8.11043 18.85367 0.004055 -0.005977 0.011866 2.57274 4.67004 23.76259 0.006611 0.004261 -0.011599 3.97888 3.16014 18.85367 0.004055 -0.005977 0.011866 ----------------------------------------------------------------------------------- total drift: 0.000531 0.001665 0.007836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3501448640 eV energy without entropy= -505.3501448640 energy(sigma->0) = -505.35014486 d Force = 0.5659285E-03[ 0.379E-03, 0.753E-03] d Energy = 0.5884133E-03-0.225E-04 d Force = 0.3848159E+01[ 0.385E+01, 0.385E+01] d Ewald = 0.3848158E+01 0.633E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000588 1 .order -0.000566 -0.000753 -0.000379 (g-gl).g = 0.157E-02 g.g = 0.311E-02 gl.gl = 0.352E-02 g(Force) = 0.311E-02 g(Stress)= 0.000E+00 ortho = 0.131E-03 gamma = 0.44621 trial = 0.23755 opt step = 0.47841 (harmonic = 0.47841) maximal distance =0.00144281 next E = -505.350315 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5933351E-03 (-0.5009935E-02) number of electron 320.0000014 magnetization augmentation part 24.3018154 magnetization free energy = -0.499906739727E+03 energy without entropy= -0.499906739727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9187707E-04 (-0.1171503E-03) number of electron 320.0000014 magnetization augmentation part 24.3012388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 1.2060 free energy = -0.499906831604E+03 energy without entropy= -0.499906831604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8896212E-05 (-0.3756052E-05) number of electron 320.0000014 magnetization augmentation part 24.3012388 magnetization free energy = -0.499906822708E+03 energy without entropy= -0.499906822708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6754 2 -41.6754 3 -44.3725 4 -44.3725 5 -99.7826 6 -96.7283 7 -99.7826 8 -96.7283 9 -79.4918 10 -76.2166 11 -79.4918 12 -76.2166 13 -79.8789 14 -76.2475 15 -79.8789 16 -76.2475 17 -79.1382 18 -76.7701 19 -79.1382 20 -76.7701 21 -79.5028 22 -76.5311 23 -79.5028 24 -76.5311 25 -78.5630 26 -76.9575 27 -78.5630 28 -76.9575 29 -78.0738 30 -77.0301 31 -78.0738 32 -77.0301 33 -77.8663 34 -77.3582 35 -77.8663 36 -77.3582 37 -80.4384 38 -80.4260 39 -80.4384 40 -80.4260 41 -80.5004 42 -80.3357 43 -80.5004 44 -80.3357 45 -81.2193 46 -79.6387 47 -81.2193 48 -79.6387 49 -42.4911 50 -39.9164 51 -42.4911 52 -39.9164 53 -42.2067 54 -39.9293 55 -42.2067 56 -39.9293 57 -41.0886 58 -40.3870 59 -41.0886 60 -40.3870 61 -42.1186 62 -40.3426 63 -42.1186 64 -40.3426 65 -41.8357 66 -40.2080 67 -41.8357 68 -40.2080 69 -40.6688 70 -40.8868 71 -40.6688 72 -40.8868 73 -43.3658 74 -43.9119 75 -43.3658 76 -43.9119 77 -43.7654 78 -43.7965 79 -43.7654 80 -43.7965 81 -43.9146 82 -43.7381 83 -43.9146 84 -43.7381 85 -43.3073 86 -43.8220 87 -43.3073 88 -43.8220 89 -44.9927 90 -42.9734 91 -44.9927 92 -42.9734 93 -45.0285 94 -43.0401 95 -45.0285 96 -43.0401 E-fermi : -2.3301 XC(G=0): -4.2134 alpha+bet : -3.1374 Fermi energy: -2.3300648787 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2279 2.00000 2 -28.2091 2.00000 3 -25.9348 2.00000 4 -25.9194 2.00000 5 -25.4376 2.00000 6 -25.3544 2.00000 7 -25.2357 2.00000 8 -25.1913 2.00000 9 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-2.6207 2.00000 161 -1.0928 0.00000 162 0.2058 0.00000 163 0.3737 0.00000 164 0.8167 0.00000 165 1.3975 0.00000 166 1.5279 0.00000 167 2.0418 0.00000 168 2.1456 0.00000 169 2.2602 0.00000 170 2.2673 0.00000 171 2.3829 0.00000 172 2.5439 0.00000 173 2.6672 0.00000 174 2.7551 0.00000 175 2.9013 0.00000 176 3.0133 0.00000 177 3.0831 0.00000 178 3.1324 0.00000 179 3.1745 0.00000 180 3.3152 0.00000 181 3.3470 0.00000 182 3.3947 0.00000 183 3.4718 0.00000 184 3.5958 0.00000 185 3.6308 0.00000 186 3.7991 0.00000 187 3.8237 0.00000 188 3.9019 0.00000 189 3.9450 0.00000 190 4.0358 0.00000 191 4.0372 0.00000 192 4.0971 0.00000 193 4.1829 0.00000 194 4.3034 0.00000 195 4.4248 0.00000 196 4.4439 0.00000 197 4.4709 0.00000 198 4.5799 0.00000 199 4.6543 0.00000 200 4.8439 0.00000 201 4.9477 0.00000 202 5.0579 0.00000 203 5.0582 0.00000 204 5.1289 0.00000 205 5.1528 0.00000 206 5.2746 0.00000 207 5.3362 0.00000 208 5.3408 0.00000 209 5.4420 0.00000 210 5.4723 0.00000 211 5.5349 0.00000 212 5.5751 0.00000 213 5.5798 0.00000 214 5.6612 0.00000 215 5.7147 0.00000 216 5.7941 0.00000 217 5.8772 0.00000 218 5.8936 0.00000 219 5.9463 0.00000 220 5.9808 0.00000 221 6.0177 0.00000 222 6.0480 0.00000 223 6.1283 0.00000 224 6.1293 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2209 2.00000 2 -28.2115 2.00000 3 -25.9302 2.00000 4 -25.9224 2.00000 5 -25.4226 2.00000 6 -25.3829 2.00000 7 -25.2167 2.00000 8 -25.1847 2.00000 9 -25.1816 2.00000 10 -25.1725 2.00000 11 -25.1072 2.00000 12 -24.9910 2.00000 13 -24.7954 2.00000 14 -24.7725 2.00000 15 -24.4149 2.00000 16 -24.4039 2.00000 17 -24.1472 2.00000 18 -24.1318 2.00000 19 -23.9279 2.00000 20 -23.9078 2.00000 21 -23.7987 2.00000 22 -23.7318 2.00000 23 -23.2934 2.00000 24 -23.2831 2.00000 25 -22.8464 2.00000 26 -22.8371 2.00000 27 -22.5238 2.00000 28 -22.5058 2.00000 29 -22.0345 2.00000 30 -22.0239 2.00000 31 -21.7878 2.00000 32 -21.7085 2.00000 33 -21.6455 2.00000 34 -21.5690 2.00000 35 -21.0708 2.00000 36 -20.9842 2.00000 37 -20.9044 2.00000 38 -20.8436 2.00000 39 -20.7484 2.00000 40 -20.7241 2.00000 41 -14.5144 2.00000 42 -14.3544 2.00000 43 -13.7419 2.00000 44 -13.7198 2.00000 45 -13.5789 2.00000 46 -13.5230 2.00000 47 -13.0881 2.00000 48 -13.0143 2.00000 49 -12.8380 2.00000 50 -12.7912 2.00000 51 -12.5272 2.00000 52 -12.5134 2.00000 53 -12.2921 2.00000 54 -12.2119 2.00000 55 -11.6697 2.00000 56 -11.6613 2.00000 57 -11.4976 2.00000 58 -11.4372 2.00000 59 -11.3388 2.00000 60 -11.3216 2.00000 61 -11.2382 2.00000 62 -10.9431 2.00000 63 -10.9061 2.00000 64 -10.8801 2.00000 65 -10.6664 2.00000 66 -10.6590 2.00000 67 -10.5463 2.00000 68 -10.4650 2.00000 69 -10.3389 2.00000 70 -10.2639 2.00000 71 -10.2350 2.00000 72 -10.2171 2.00000 73 -10.0180 2.00000 74 -9.9841 2.00000 75 -9.9137 2.00000 76 -9.8994 2.00000 77 -9.8501 2.00000 78 -9.7881 2.00000 79 -9.7669 2.00000 80 -9.6639 2.00000 81 -9.6595 2.00000 82 -9.6431 2.00000 83 -9.4229 2.00000 84 -9.3447 2.00000 85 -9.3152 2.00000 86 -9.2415 2.00000 87 -8.6439 2.00000 88 -8.5568 2.00000 89 -8.4749 2.00000 90 -8.4712 2.00000 91 -8.3770 2.00000 92 -8.3589 2.00000 93 -8.2802 2.00000 94 -8.1036 2.00000 95 -8.0562 2.00000 96 -7.9942 2.00000 97 -7.9924 2.00000 98 -7.9279 2.00000 99 -7.8504 2.00000 100 -7.8310 2.00000 101 -7.7881 2.00000 102 -7.7515 2.00000 103 -7.7328 2.00000 104 -7.7277 2.00000 105 -7.7030 2.00000 106 -7.6660 2.00000 107 -7.6451 2.00000 108 -7.5701 2.00000 109 -7.4937 2.00000 110 -7.4590 2.00000 111 -7.4093 2.00000 112 -7.3886 2.00000 113 -7.3294 2.00000 114 -7.2983 2.00000 115 -7.2481 2.00000 116 -7.2403 2.00000 117 -7.1680 2.00000 118 -7.1412 2.00000 119 -7.0214 2.00000 120 -6.9090 2.00000 121 -6.6248 2.00000 122 -6.6115 2.00000 123 -6.5639 2.00000 124 -6.4771 2.00000 125 -6.4695 2.00000 126 -6.3898 2.00000 127 -6.1115 2.00000 128 -6.0601 2.00000 129 -5.9571 2.00000 130 -5.9049 2.00000 131 -5.8435 2.00000 132 -5.8186 2.00000 133 -5.5404 2.00000 134 -5.4806 2.00000 135 -5.3657 2.00000 136 -5.2484 2.00000 137 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-0.001830 4.39700 8.24206 21.53914 0.004198 -0.004264 0.007680 1.74619 6.14620 19.82574 0.007809 -0.009990 0.005340 1.66087 2.04718 21.74087 -0.010605 -0.003726 -0.001145 5.35143 1.19591 19.82574 0.007809 -0.009990 0.005340 5.26611 6.99747 21.74087 -0.010605 -0.003726 -0.001145 2.47392 6.07391 23.09285 0.001739 0.006635 0.011037 2.36486 3.18115 18.93340 -0.017681 -0.006778 0.000219 6.07916 1.12361 23.09285 0.001739 0.006635 0.011037 5.97009 8.13144 18.93340 -0.017681 -0.006778 0.000219 6.17825 9.62005 23.76298 0.018168 0.019164 -0.028510 0.37348 8.11011 18.85440 0.018908 -0.012130 -0.000314 2.57302 4.66976 23.76298 0.018168 0.019164 -0.028510 3.97871 3.15981 18.85440 0.018908 -0.012130 -0.000314 ----------------------------------------------------------------------------------- total drift: -0.001296 0.001068 0.006964 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3503344316 eV energy without entropy= -505.3503344316 energy(sigma->0) = -505.35033443 d Force = 0.1782264E-03[-0.278E-04, 0.384E-03] d Energy = 0.1895676E-03-0.113E-04 d Force = 0.3901003E+01[ 0.390E+01, 0.390E+01] d Ewald = 0.3901004E+01-0.318E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1046950E-02 (-0.7558337E-02) number of electron 320.0000014 magnetization augmentation part 24.3031141 magnetization free energy = -0.499907878554E+03 energy without entropy= -0.499907878554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1370489E-03 (-0.1606867E-03) number of electron 320.0000014 magnetization augmentation part 24.3025178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0630 1.0630 free energy = -0.499908015603E+03 energy without entropy= -0.499908015603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1266335E-04 (-0.3795884E-05) number of electron 320.0000014 magnetization augmentation part 24.3028190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 0.9903 2.0965 free energy = -0.499908002940E+03 energy without entropy= -0.499908002940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3440429E-05 (-0.2724844E-05) number of electron 320.0000014 magnetization augmentation part 24.3028190 magnetization free energy = -0.499907999499E+03 energy without entropy= -0.499907999499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6739 2 -41.6739 3 -44.3767 4 -44.3767 5 -99.7810 6 -96.7224 7 -99.7810 8 -96.7224 9 -79.4907 10 -76.2083 11 -79.4907 12 -76.2083 13 -79.8823 14 -76.2412 15 -79.8823 16 -76.2412 17 -79.1364 18 -76.7683 19 -79.1364 20 -76.7683 21 -79.5013 22 -76.5284 23 -79.5013 24 -76.5284 25 -78.5626 26 -76.9551 27 -78.5626 28 -76.9551 29 -78.0745 30 -77.0265 31 -78.0745 32 -77.0265 33 -77.8655 34 -77.3584 35 -77.8655 36 -77.3584 37 -80.4423 38 -80.4297 39 -80.4423 40 -80.4297 41 -80.5023 42 -80.3391 43 -80.5023 44 -80.3391 45 -81.2236 46 -79.6395 47 -81.2236 48 -79.6395 49 -42.4910 50 -39.9128 51 -42.4910 52 -39.9128 53 -42.2045 54 -39.9274 55 -42.2045 56 -39.9274 57 -41.0929 58 -40.3850 59 -41.0929 60 -40.3850 61 -42.1111 62 -40.3400 63 -42.1111 64 -40.3400 65 -41.8328 66 -40.2078 67 -41.8328 68 -40.2078 69 -40.6653 70 -40.8887 71 -40.6653 72 -40.8887 73 -43.3678 74 -43.9150 75 -43.3678 76 -43.9150 77 -43.7709 78 -43.8014 79 -43.7709 80 -43.8014 81 -43.9176 82 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----------------------------------------------------------------------------------- 7.11356 9.68203 15.15287 -0.007418 -0.005006 -0.002840 3.50832 4.73173 15.15287 -0.007418 -0.005006 -0.002840 6.75865 9.20212 21.22068 -0.008595 0.004379 0.011217 3.15342 4.25182 21.22068 -0.008595 0.004379 0.011217 3.16425 8.25042 19.03136 0.004842 -0.014056 -0.006492 4.16890 1.26402 12.83378 -0.007783 0.014086 0.003694 6.76949 3.30012 19.03136 0.004842 -0.014056 -0.006492 0.56367 6.21432 12.83378 -0.007783 0.014086 0.003694 0.80800 2.50977 18.91935 -0.005373 0.011576 0.002736 6.66301 6.92613 12.20196 -0.009767 0.004883 -0.012919 4.41324 7.46006 18.91935 -0.005373 0.011576 0.002736 3.05777 1.97584 12.20196 -0.009767 0.004883 -0.012919 3.10766 8.75180 20.52601 0.008213 0.011070 0.013274 4.46910 -0.02442 12.20904 0.004316 -0.021668 0.005956 6.71290 3.80150 20.52601 0.008213 0.011070 0.013274 0.86386 4.92587 12.20904 0.004316 -0.021668 0.005956 3.14952 9.44032 18.20626 -0.000392 0.015581 -0.001857 3.74209 0.96125 14.31443 0.004084 0.003106 0.003050 6.75476 4.49002 18.20626 -0.000392 0.015581 -0.001857 0.13685 5.91155 14.31443 0.004084 0.003106 0.003050 1.99701 7.35944 18.81786 -0.001696 -0.008780 0.008080 5.37885 2.14334 12.91300 0.001509 0.007968 -0.014219 5.60225 2.40915 18.81786 -0.001696 -0.008780 0.008080 1.77362 7.09364 12.91300 0.001509 0.007968 -0.014219 1.00077 0.53758 16.80954 -0.006842 -0.010646 -0.000625 5.77101 8.54680 13.99671 0.002076 0.003979 0.002074 4.60600 5.48788 16.80954 -0.006842 -0.010646 -0.000625 2.16577 3.59651 13.99671 0.002076 0.003979 0.002074 1.76031 5.00433 16.25652 0.001660 -0.025774 -0.025161 5.03452 4.60020 13.89221 -0.017842 -0.013225 -0.010714 5.36555 0.05403 16.25652 0.001660 -0.025774 -0.025161 1.42929 9.55049 13.89221 -0.017842 -0.013225 -0.010714 0.59383 7.82052 16.01029 -0.012437 -0.005008 -0.006836 7.07229 1.93230 14.80992 -0.007847 -0.012989 0.012292 4.19907 2.87023 16.01029 -0.012437 -0.005008 -0.006836 3.46705 6.88259 14.80992 -0.007847 -0.012989 0.012292 1.10624 0.62531 20.73416 -0.017670 0.019578 0.001830 1.02852 7.86883 21.98404 0.006938 0.015060 -0.001681 4.71148 5.57561 20.73416 -0.017670 0.019578 0.001830 4.63375 2.91854 21.98404 0.006938 0.015060 -0.001681 1.57381 5.56176 20.63840 0.018286 0.019798 -0.000605 1.64100 3.00866 21.98112 0.000138 0.005892 -0.000694 5.17905 0.61147 20.63840 0.018286 0.019798 -0.000605 5.24624 7.95895 21.98112 0.000138 0.005892 -0.000694 3.00508 5.25475 23.11444 -0.005255 0.011000 0.015498 3.20174 3.45325 19.38484 0.001644 0.014358 0.023811 6.61031 0.30445 23.11444 -0.005255 0.011000 0.015498 6.80698 8.40354 19.38484 0.001644 0.014358 0.023811 1.12568 1.49928 16.75085 -0.010298 0.012235 -0.005942 6.17314 7.89132 13.32869 -0.001107 0.009568 0.005647 4.73091 6.44957 16.75085 -0.010298 0.012235 -0.005942 2.56791 2.94102 13.32869 -0.001107 0.009568 0.005647 1.81574 0.16389 17.20682 0.030429 -0.018149 -0.002508 5.22529 9.09295 13.33161 -0.011019 0.002595 -0.000754 5.42097 5.11419 17.20682 0.030429 -0.018149 -0.002508 1.62006 4.14265 13.33161 -0.011019 0.002595 -0.000754 1.07815 5.18252 15.53714 0.019935 0.008095 -0.001920 5.89001 5.09261 14.00885 0.028917 0.005062 0.002634 4.68338 0.23222 15.53714 0.019935 0.008095 -0.001920 2.28478 0.14232 14.00885 0.028917 0.005062 0.002634 1.72836 5.79733 16.81977 -0.015923 0.019856 0.020199 5.19169 3.79571 13.33061 0.000785 -0.018716 0.007692 5.33360 0.84704 16.81977 -0.015923 0.019856 0.020199 1.58646 8.74600 13.33061 0.000785 -0.018716 0.007692 1.55373 7.88468 15.81937 0.009827 -0.004005 -0.016146 6.43787 2.02773 14.01607 -0.014532 -0.002917 -0.011646 5.15897 2.93438 15.81937 0.009827 -0.004005 -0.016146 2.83263 6.97803 14.01607 -0.014532 -0.002917 -0.011646 0.30445 7.11208 15.33044 -0.002125 0.000110 0.000882 0.68051 2.41901 14.53422 -0.004042 -0.011166 -0.007566 3.90968 2.16178 15.33044 -0.002125 0.000110 0.000882 4.28574 7.36930 14.53422 -0.004042 -0.011166 -0.007566 0.96970 1.22399 19.93134 -0.001746 0.002635 0.002183 0.96775 6.97161 21.55949 0.003999 -0.004453 0.005635 4.57494 6.17429 19.93134 -0.001746 0.002635 0.002183 4.57299 2.02132 21.55949 0.003999 -0.004453 0.005635 1.91479 0.07160 20.54066 0.010607 -0.000740 -0.005805 1.87395 8.19814 21.56236 -0.006660 -0.005785 -0.003742 5.52003 5.02190 20.54066 0.010607 -0.000740 -0.005805 5.47918 3.24784 21.56236 -0.006660 -0.005785 -0.003742 0.75573 5.02807 20.45151 -0.007421 -0.005885 -0.002175 0.79159 3.29222 21.53954 0.004043 -0.003232 0.006414 4.36096 0.07777 20.45151 -0.007421 -0.005885 -0.002175 4.39683 8.24251 21.53954 0.004043 -0.003232 0.006414 1.74683 6.14630 19.82596 0.007280 -0.007789 0.004686 1.66032 2.04745 21.74096 -0.009113 -0.003258 -0.001815 5.35206 1.19600 19.82596 0.007280 -0.007789 0.004686 5.26555 6.99774 21.74096 -0.009113 -0.003258 -0.001815 2.47423 6.07420 23.09364 0.009845 -0.005655 0.011072 2.36492 3.18143 18.93367 -0.021424 -0.008970 -0.003258 6.07947 1.12390 23.09364 0.009845 -0.005655 0.011072 5.97015 8.13172 18.93367 -0.021424 -0.008970 -0.003258 6.17878 9.62001 23.76301 0.011393 0.010019 -0.017483 0.37356 8.10962 18.85514 0.023562 -0.014617 -0.005155 2.57354 4.66972 23.76301 0.011393 0.010019 -0.017483 3.97879 3.15932 18.85514 0.023562 -0.014617 -0.005155 ----------------------------------------------------------------------------------- total drift: 0.011569 0.004708 0.022362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3508602944 eV energy without entropy= -505.3508602944 energy(sigma->0) = -505.35086029 d Force = 0.5090713E-03[ 0.392E-03, 0.626E-03] d Energy = 0.5258628E-03-0.168E-04 d Force = 0.5866689E+01[ 0.587E+01, 0.587E+01] d Ewald = 0.5866689E+01 0.209E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000526 1 .order -0.000509 -0.000626 -0.000392 (g-gl).g = 0.282E-02 g.g = 0.240E-02 gl.gl = 0.311E-02 g(Force) = 0.240E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03 gamma = 0.90773 trial = 0.27258 opt step = 0.73138 (harmonic = 0.73138) maximal distance =0.00209601 next E = -505.351174 (d E = -0.00084) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1112293E-02 (-0.2155730E-01) number of electron 320.0000015 magnetization augmentation part 24.3056221 magnetization free energy = -0.499909115233E+03 energy without entropy= -0.499909115233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4075135E-03 (-0.4695084E-03) number of electron 320.0000015 magnetization augmentation part 24.3046196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 1.0318 free energy = -0.499909522746E+03 energy without entropy= -0.499909522746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3761078E-04 (-0.1034401E-04) number of electron 320.0000015 magnetization augmentation part 24.3051155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5320 0.9872 2.0768 free energy = -0.499909485136E+03 energy without entropy= -0.499909485136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1072883E-04 (-0.7946157E-05) number of electron 320.0000015 magnetization augmentation part 24.3054269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.3775 0.9356 0.9356 free energy = -0.499909474407E+03 energy without entropy= -0.499909474407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1279295E-05 (-0.1766974E-05) number of electron 320.0000015 magnetization augmentation part 24.3054269 magnetization free energy = -0.499909473128E+03 energy without entropy= -0.499909473128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6715 2 -41.6715 3 -44.3837 4 -44.3837 5 -99.7807 6 -96.7144 7 -99.7807 8 -96.7144 9 -79.4886 10 -76.1982 11 -79.4886 12 -76.1982 13 -79.8894 14 -76.2319 15 -79.8894 16 -76.2319 17 -79.1337 18 -76.7642 19 -79.1337 20 -76.7642 21 -79.5003 22 -76.5236 23 -79.5003 24 -76.5236 25 -78.5614 26 -76.9505 27 -78.5614 28 -76.9505 29 -78.0763 30 -77.0204 31 -78.0763 32 -77.0204 33 -77.8642 34 -77.3591 35 -77.8642 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0.476E+02 -.244E+03 -.385E+02 -.528E+02 0.249E+03 0.354E+01 0.522E+01 -.558E+01 0.226E-03 0.124E-03 -.165E-03 -.342E+02 0.188E+02 -.336E+01 0.405E+02 -.212E+02 -.950E+00 -.634E+01 0.234E+01 0.427E+01 0.338E-04 -.394E-05 0.107E-02 ----------------------------------------------------------------------------------------------- -.608E+02 -.505E+01 0.195E+03 0.853E-12 0.615E-12 -.130E-12 0.608E+02 0.505E+01 -.196E+03 -.196E-02 0.778E-04 0.223E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11319 9.68154 15.15355 0.002646 -0.005648 -0.013447 3.50796 4.73125 15.15355 0.002646 -0.005648 -0.013447 6.75866 9.20265 21.22190 -0.006904 0.001088 -0.000128 3.15343 4.25235 21.22190 -0.006904 0.001088 -0.000128 3.16403 8.25075 19.03192 -0.001032 -0.024753 -0.033585 4.16860 1.26405 12.83356 -0.030758 0.013574 -0.016440 6.76927 3.30046 19.03192 -0.001032 -0.024753 -0.033585 0.56336 6.21435 12.83356 -0.030758 0.013574 -0.016440 0.80747 2.51077 18.91871 0.017590 -0.006365 0.008365 6.66263 6.92585 12.20139 -0.012446 0.011432 -0.009478 4.41270 7.46106 18.91871 0.017590 -0.006365 0.008365 3.05739 1.97556 12.20139 -0.012446 0.011432 -0.009478 3.10823 8.75243 20.52526 0.000988 0.014980 0.042948 4.46843 -0.02404 12.20870 0.009775 -0.040039 -0.001812 6.71346 3.80213 20.52526 0.000988 0.014980 0.042948 0.86319 4.92626 12.20870 0.009775 -0.040039 -0.001812 3.14899 9.43988 18.20637 -0.005989 0.036251 -0.012899 3.74206 0.96122 14.31340 -0.000599 0.001645 0.027951 6.75422 4.48958 18.20637 -0.005989 0.036251 -0.012899 0.13682 5.91152 14.31340 -0.000599 0.001645 0.027951 1.99727 7.35902 18.81840 -0.007312 -0.007608 0.014221 5.37811 2.14288 12.91267 0.023810 0.024487 -0.011639 5.60250 2.40873 18.81840 -0.007312 -0.007608 0.014221 1.77288 7.09318 12.91267 0.023810 0.024487 -0.011639 1.00169 0.53776 16.80876 -0.006986 -0.018824 0.001021 5.77076 8.54767 13.99638 0.008195 -0.006148 0.000790 4.60692 5.48806 16.80876 -0.006986 -0.018824 0.001021 2.16553 3.59737 13.99638 0.008195 -0.006148 0.000790 1.75977 5.00350 16.25602 0.014424 0.009488 0.019731 5.03474 4.59950 13.89168 -0.034177 -0.009028 0.003058 5.36500 0.05320 16.25602 0.014424 0.009488 0.019731 1.42950 9.54980 13.89168 -0.034177 -0.009028 0.003058 0.59345 7.82022 16.00993 -0.004734 -0.014962 -0.014912 7.07171 1.93128 14.80960 -0.009568 -0.015084 0.015911 4.19868 2.86993 16.00993 -0.004734 -0.014962 -0.014912 3.46647 6.88158 14.80960 -0.009568 -0.015084 0.015911 1.10649 0.62600 20.73412 -0.028540 0.025271 0.001711 1.02899 7.86952 21.98449 0.008566 0.011910 -0.001946 4.71173 5.57630 20.73412 -0.028540 0.025271 0.001711 4.63422 2.91923 21.98449 0.008566 0.011910 -0.001946 1.57419 5.56229 20.63900 0.022060 0.019054 0.002441 1.64076 3.00917 21.98137 -0.000936 0.002446 0.002116 5.17942 0.61199 20.63900 0.022060 0.019054 0.002441 5.24599 7.95946 21.98137 -0.000936 0.002446 0.002116 3.00586 5.25476 23.11526 -0.008672 0.047994 -0.000526 3.20184 3.45309 19.38521 -0.000567 0.024113 0.043822 6.61110 0.30446 23.11526 -0.008672 0.047994 -0.000526 6.80708 8.40339 19.38521 -0.000567 0.024113 0.043822 1.12558 1.49943 16.75050 -0.008703 0.020881 -0.006169 6.17305 7.89218 13.32821 -0.002005 0.010221 0.007510 4.73081 6.44972 16.75050 -0.008703 0.020881 -0.006169 2.56782 2.94189 13.32821 -0.002005 0.010221 0.007510 1.81690 0.16456 17.20607 0.029058 -0.018453 -0.002562 5.22469 9.09317 13.33135 -0.013837 0.008017 -0.004872 5.42213 5.11485 17.20607 0.029058 -0.018453 -0.002562 1.61945 4.14287 13.33135 -0.013837 0.008017 -0.004872 1.07925 5.18212 15.53612 0.000274 0.010515 -0.016410 5.89018 5.09129 14.00878 0.036559 0.010222 0.001744 4.68448 0.23183 15.53612 0.000274 0.010515 -0.016410 2.28495 0.14100 14.00878 0.036559 0.010222 0.001744 1.72698 5.79724 16.81985 -0.013950 -0.017683 -0.006291 5.19181 3.79424 13.33164 0.002797 -0.025905 -0.001685 5.33221 0.84694 16.81985 -0.013950 -0.017683 -0.006291 1.58658 8.74454 13.33164 0.002797 -0.025905 -0.001685 1.55357 7.88387 15.81877 0.000378 -0.002790 -0.013498 6.43762 2.02699 14.01571 -0.017481 -0.003552 -0.015112 5.15880 2.93358 15.81877 0.000378 -0.002790 -0.013498 2.83239 6.97729 14.01571 -0.017481 -0.003552 -0.015112 0.30400 7.11135 15.33000 -0.000734 0.007000 0.005519 0.67999 2.41769 14.53421 0.000224 -0.008155 -0.009382 3.90924 2.16105 15.33000 -0.000734 0.007000 0.005519 4.28523 7.36798 14.53421 0.000224 -0.008155 -0.009382 0.96950 1.22422 19.93096 -0.001331 0.003963 0.003318 0.96863 6.97197 21.56040 0.002298 -0.003004 0.004820 4.57473 6.17451 19.93096 -0.001331 0.003963 0.003318 4.57386 2.02168 21.56040 0.002298 -0.003004 0.004820 1.91445 0.07223 20.54012 0.019875 -0.005279 -0.006644 1.87425 8.19875 21.56257 -0.006187 -0.003941 -0.003234 5.51968 5.02252 20.54012 0.019875 -0.005279 -0.006644 5.47949 3.24846 21.56257 -0.006187 -0.003941 -0.003234 0.75645 5.02849 20.45143 -0.010004 -0.006767 -0.002223 0.79130 3.29297 21.54020 0.004344 -0.001608 0.004916 4.36168 0.07820 20.45143 -0.010004 -0.006767 -0.002223 4.39654 8.24326 21.54020 0.004344 -0.001608 0.004916 1.74789 6.14646 19.82633 0.006599 -0.004160 0.004228 1.65938 2.04790 21.74111 -0.006155 -0.002042 -0.002299 5.35312 1.19616 19.82633 0.006599 -0.004160 0.004228 5.26462 6.99819 21.74111 -0.006155 -0.002042 -0.002299 2.47476 6.07469 23.09495 0.024177 -0.027193 0.011578 2.36501 3.18189 18.93413 -0.027075 -0.012334 -0.008570 6.07999 1.12439 23.09495 0.024177 -0.027193 0.011578 5.97025 8.13219 18.93413 -0.027075 -0.012334 -0.008570 6.17966 9.61994 23.76307 0.000509 -0.004852 0.000926 0.37369 8.10879 18.85639 0.031539 -0.018373 -0.012880 2.57443 4.66965 23.76307 0.000509 -0.004852 0.000926 3.97892 3.15849 18.85639 0.031539 -0.018373 -0.012880 ----------------------------------------------------------------------------------- total drift: 0.004074 0.001070 0.001094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3512382039 eV energy without entropy= -505.3512382039 energy(sigma->0) = -505.35123820 d Force = 0.3615750E-03[ 0.625E-04, 0.661E-03] d Energy = 0.3779095E-03-0.163E-04 d Force = 0.9874624E+01[ 0.987E+01, 0.987E+01] d Ewald = 0.9874623E+01 0.124E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9551639E-03 (-0.8000910E-02) number of electron 320.0000015 magnetization augmentation part 24.3038478 magnetization free energy = -0.499910429571E+03 energy without entropy= -0.499910429571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1518589E-03 (-0.1726454E-03) number of electron 320.0000015 magnetization augmentation part 24.3042221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 0.9828 free energy = -0.499910581430E+03 energy without entropy= -0.499910581430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1207044E-04 (-0.3333382E-05) number of electron 320.0000015 magnetization augmentation part 24.3039343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 1.0123 1.7204 free energy = -0.499910569359E+03 energy without entropy= -0.499910569359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1904657E-05 (-0.2015514E-05) number of electron 320.0000015 magnetization augmentation part 24.3039343 magnetization free energy = -0.499910567455E+03 energy without entropy= -0.499910567455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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----------------------------------------------------------------------------------- 7.11302 9.68122 15.15378 0.006445 -0.005112 -0.016568 3.50778 4.73092 15.15378 0.006445 -0.005112 -0.016568 6.75859 9.20295 21.22257 -0.004960 0.000760 -0.003750 3.15336 4.25266 21.22257 -0.004960 0.000760 -0.003750 3.16390 8.25067 19.03187 -0.000790 -0.002404 -0.033788 4.16810 1.26422 12.83327 -0.014852 -0.003037 -0.023088 6.76914 3.30038 19.03187 -0.000790 -0.002404 -0.033788 0.56287 6.21451 12.83327 -0.014852 -0.003037 -0.023088 0.80736 2.51125 18.91845 0.025125 -0.013990 0.007315 6.66229 6.92582 12.20098 -0.013424 0.014017 -0.008234 4.41260 7.46155 18.91845 0.025125 -0.013990 0.007315 3.05705 1.97553 12.20098 -0.013424 0.014017 -0.008234 3.10854 8.75293 20.52530 -0.002369 0.012170 0.037608 4.46816 -0.02425 12.20850 0.005596 -0.024608 0.004737 6.71378 3.80264 20.52530 -0.002369 0.012170 0.037608 0.86293 4.92604 12.20850 0.005596 -0.024608 0.004737 3.14863 9.44002 18.20630 -0.007709 0.026616 -0.008146 3.74204 0.96122 14.31313 -0.003716 0.001159 0.029358 6.75387 4.48973 18.20630 -0.007709 0.026616 -0.008146 0.13680 5.91151 14.31313 -0.003716 0.001159 0.029358 1.99733 7.35871 18.81884 -0.009843 -0.006207 0.011622 5.37796 2.14289 12.91236 0.018401 0.021476 -0.011366 5.60256 2.40842 18.81884 -0.009843 -0.006207 0.011622 1.77273 7.09319 12.91236 0.018401 0.021476 -0.011366 1.00212 0.53766 16.80834 0.004527 -0.008213 0.006765 5.77071 8.54808 13.99621 0.005346 -0.007066 0.000148 4.60736 5.48796 16.80834 0.004527 -0.008213 0.006765 2.16548 3.59778 13.99621 0.005346 -0.007066 0.000148 1.75963 5.00314 16.25596 0.012241 0.016655 0.022784 5.03449 4.59903 13.89142 -0.012110 0.001482 0.006655 5.36486 0.05285 16.25596 0.012241 0.016655 0.022784 1.42926 9.54932 13.89142 -0.012110 0.001482 0.006655 0.59319 7.81990 16.00958 0.005093 -0.011998 -0.010925 7.07128 1.93057 14.80960 -0.009097 -0.009044 0.007758 4.19842 2.86961 16.00958 0.005093 -0.011998 -0.010925 3.46605 6.88086 14.80960 -0.009097 -0.009044 0.007758 1.10632 0.62665 20.73412 -0.014471 0.012188 0.001191 1.02934 7.87003 21.98471 0.001589 0.003723 -0.000901 4.71156 5.57695 20.73412 -0.014471 0.012188 0.001191 4.63458 2.91973 21.98471 0.001589 0.003723 -0.000901 1.57463 5.56278 20.63936 0.007989 0.006136 0.003388 1.64061 3.00947 21.98153 0.001953 -0.001628 0.004850 5.17987 0.61249 20.63936 0.007989 0.006136 0.003388 5.24585 7.95977 21.98153 0.001953 -0.001628 0.004850 3.00620 5.25527 23.11571 0.004559 0.022583 0.000495 3.20189 3.45326 19.38588 0.002194 0.010548 0.020235 6.61144 0.30498 23.11571 0.004559 0.022583 0.000495 6.80712 8.40356 19.38588 0.002194 0.010548 0.020235 1.12543 1.49973 16.75024 -0.009938 0.004910 -0.005441 6.17298 7.89277 13.32803 -0.001941 0.009616 0.007457 4.73067 6.45003 16.75024 -0.009938 0.004910 -0.005441 2.56775 2.94247 13.32803 -0.001941 0.009616 0.007457 1.81785 0.16473 17.20563 0.017518 -0.013073 -0.007659 5.22421 9.09337 13.33115 -0.012227 0.007937 -0.004066 5.42308 5.11502 17.20563 0.017518 -0.013073 -0.007659 1.61897 4.14308 13.33115 -0.012227 0.007937 -0.004066 1.07985 5.18202 15.53538 -0.001773 0.009449 -0.015282 5.89067 5.09068 14.00877 0.015992 0.000077 -0.000169 4.68509 0.23172 15.53538 -0.001773 0.009449 -0.015282 2.28543 0.14038 14.00877 0.015992 0.000077 -0.000169 1.72607 5.79700 16.81983 -0.012515 -0.023279 -0.009997 5.19191 3.79316 13.33218 0.001137 -0.023773 -0.002150 5.33130 0.84671 16.81983 -0.012515 -0.023279 -0.009997 1.58668 8.74346 13.33218 0.001137 -0.023773 -0.002150 1.55348 7.88340 15.81829 -0.007328 -0.002621 -0.011955 6.43730 2.02655 14.01535 -0.014996 -0.005313 -0.010355 5.15871 2.93311 15.81829 -0.007328 -0.002621 -0.011955 2.83206 6.97684 14.01535 -0.014996 -0.005313 -0.010355 0.30375 7.11102 15.32981 -0.002302 0.005096 0.002817 0.67972 2.41688 14.53410 -0.003499 -0.010417 -0.007460 3.90899 2.16072 15.32981 -0.002302 0.005096 0.002817 4.28495 7.36717 14.53410 -0.003499 -0.010417 -0.007460 0.96937 1.22439 19.93079 -0.002524 0.006419 0.000938 0.96913 6.97214 21.56094 0.001640 0.001894 0.006156 4.57460 6.17468 19.93079 -0.002524 0.006419 0.000938 4.57437 2.02185 21.56094 0.001640 0.001894 0.006156 1.91447 0.07252 20.53975 0.008338 0.002246 -0.002040 1.87435 8.19905 21.56265 0.000665 -0.000010 -0.006137 5.51971 5.02281 20.53975 0.008338 0.002246 -0.002040 5.47959 3.24876 21.56265 0.000665 -0.000010 -0.006137 0.75674 5.02866 20.45136 0.000553 0.000075 0.001331 0.79119 3.29336 21.54062 0.000809 0.000813 0.002342 4.36197 0.07836 20.45136 0.000553 0.000075 0.001331 4.39642 8.24366 21.54062 0.000809 0.000813 0.002342 1.74854 6.14650 19.82657 0.006884 -0.001356 0.001959 1.65881 2.04812 21.74118 -0.004422 0.000055 -0.002281 5.35378 1.19621 19.82657 0.006884 -0.001356 0.001959 5.26404 6.99842 21.74118 -0.004422 0.000055 -0.002281 2.47530 6.07466 23.09579 0.009595 -0.004905 0.010859 2.36478 3.18202 18.93429 -0.010776 -0.006599 0.001280 6.08054 1.12437 23.09579 0.009595 -0.004905 0.010859 5.97001 8.13231 18.93429 -0.010776 -0.006599 0.001280 6.18015 9.61985 23.76311 0.000861 -0.003228 0.000771 0.37409 8.10814 18.85694 0.012533 -0.010220 0.000938 2.57492 4.66956 23.76311 0.000861 -0.003228 0.000771 3.97933 3.15784 18.85694 0.012533 -0.010220 0.000938 ----------------------------------------------------------------------------------- total drift: 0.005440 0.001665 0.006250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3518655250 eV energy without entropy= -505.3518655250 energy(sigma->0) = -505.35186552 d Force = 0.6198344E-03[ 0.485E-03, 0.755E-03] d Energy = 0.6273211E-03-0.749E-05 d Force = 0.8331268E+01[ 0.833E+01, 0.833E+01] d Ewald = 0.8331268E+01 0.339E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000627 1 .order -0.000620 -0.000755 -0.000485 (g-gl).g = 0.274E-02 g.g = 0.327E-02 gl.gl = 0.240E-02 g(Force) = 0.327E-02 g(Stress)= 0.000E+00 ortho = 0.136E-03 gamma = 1.14194 trial = 0.22031 opt step = 0.61703 (harmonic = 0.61703) maximal distance =0.00264764 next E = -505.352295 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8865083E-03 (-0.2590405E-01) number of electron 320.0000016 magnetization augmentation part 24.3012547 magnetization free energy = -0.499911455868E+03 energy without entropy= -0.499911455868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4878421E-03 (-0.5534516E-03) number of electron 320.0000016 magnetization augmentation part 24.3020465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 0.9812 free energy = -0.499911943710E+03 energy without entropy= -0.499911943710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3808185E-04 (-0.1087789E-04) number of electron 320.0000016 magnetization augmentation part 24.3015134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 1.0142 1.7172 free energy = -0.499911905628E+03 energy without entropy= -0.499911905628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6243718E-05 (-0.6769345E-05) number of electron 320.0000016 magnetization augmentation part 24.3015134 magnetization free energy = -0.499911899384E+03 energy without entropy= -0.499911899384E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6662 2 -41.6662 3 -44.3858 4 -44.3858 5 -99.7851 6 -96.7153 7 -99.7851 8 -96.7153 9 -79.4960 10 -76.2013 11 -79.4960 12 -76.2013 13 -79.8890 14 -76.2245 15 -79.8890 16 -76.2245 17 -79.1329 18 -76.7683 19 -79.1329 20 -76.7683 21 -79.5107 22 -76.5228 23 -79.5107 24 -76.5228 25 -78.5565 26 -76.9480 27 -78.5565 28 -76.9480 29 -78.0767 30 -77.0093 31 -78.0767 32 -77.0093 33 -77.8641 34 -77.3581 35 -77.8641 36 -77.3581 37 -80.4503 38 -80.4385 39 -80.4503 40 -80.4385 41 -80.5061 42 -80.3477 43 -80.5061 44 -80.3477 45 -81.2402 46 -79.6360 47 -81.2402 48 -79.6360 49 -42.4780 50 -39.9093 51 -42.4780 52 -39.9093 53 -42.1871 54 -39.9151 55 -42.1871 56 -39.9151 57 -41.1015 58 -40.3581 59 -41.1015 60 -40.3581 61 -42.0964 62 -40.3238 63 -42.0964 64 -40.3238 65 -41.8221 66 -40.2004 67 -41.8221 68 -40.2004 69 -40.6624 70 -40.8890 71 -40.6624 72 -40.8890 73 -43.3791 74 -43.9163 75 -43.3791 76 -43.9163 77 -43.7685 78 -43.8178 79 -43.7685 80 -43.8178 81 -43.9108 82 -43.7560 83 -43.9108 84 -43.7560 85 -43.3143 86 -43.8279 87 -43.3143 88 -43.8279 89 -45.0230 90 -42.9615 91 -45.0230 92 -42.9615 93 -45.0584 94 -43.0249 95 -45.0584 96 -43.0249 E-fermi : -2.3370 XC(G=0): -4.2114 alpha+bet : -3.1374 Fermi energy: -2.3370464410 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2417 2.00000 2 -28.2229 2.00000 3 -25.9621 2.00000 4 -25.9474 2.00000 5 -25.4481 2.00000 6 -25.3639 2.00000 7 -25.2456 2.00000 8 -25.1851 2.00000 9 -25.1745 2.00000 10 -25.1684 2.00000 11 -25.1609 2.00000 12 -24.9333 2.00000 13 -24.8104 2.00000 14 -24.7649 2.00000 15 -24.3514 2.00000 16 -24.3453 2.00000 17 -24.1140 2.00000 18 -24.0809 2.00000 19 -24.0546 2.00000 20 -24.0418 2.00000 21 -23.8309 2.00000 22 -23.7363 2.00000 23 -23.2840 2.00000 24 -23.2635 2.00000 25 -22.8476 2.00000 26 -22.8294 2.00000 27 -22.5278 2.00000 28 -22.4920 2.00000 29 -22.0039 2.00000 30 -21.9858 2.00000 31 -21.7776 2.00000 32 -21.7269 2.00000 33 -21.6236 2.00000 34 -21.5659 2.00000 35 -21.1266 2.00000 36 -20.9585 2.00000 37 -20.9072 2.00000 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6.1104 0.00000 224 6.1136 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 0.001 0.001 -0.001 0.002 0.003 -0.003 9.687 30.979 0.003 0.005 -0.006 0.007 0.010 -0.013 0.001 0.003 6.909 -0.001 -0.001 10.345 -0.002 -0.002 0.001 0.005 -0.001 6.909 0.001 -0.002 10.346 0.003 -0.001 -0.006 -0.001 0.001 6.908 -0.002 0.003 10.344 0.002 0.007 10.345 -0.002 -0.002 14.569 -0.003 -0.003 0.003 0.010 -0.002 10.346 0.003 -0.003 14.570 0.005 -0.003 -0.013 -0.002 0.003 10.344 -0.003 0.005 14.566 -0.001 -0.002 -0.004 0.001 0.003 -0.004 0.001 0.004 -0.001 -0.003 0.003 0.003 0.001 0.004 0.003 0.001 0.000 0.001 -0.001 0.004 0.002 -0.001 0.004 0.002 0.002 0.005 0.001 -0.005 0.004 0.001 -0.005 0.004 -0.001 -0.002 -0.001 0.000 -0.004 -0.001 0.000 -0.004 total augmentation occupancy for first ion, spin component: 1 0.892 -0.042 -0.011 -0.019 0.019 0.001 0.002 -0.003 0.001 0.019 -0.009 -0.026 0.021 -0.042 0.002 0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.011 0.000 0.093 0.010 0.000 -0.010 -0.001 -0.000 0.003 0.001 -0.000 -0.008 -0.005 -0.019 0.000 0.010 0.098 -0.016 -0.001 -0.011 0.002 -0.009 -0.004 0.001 0.012 -0.004 0.019 -0.001 0.000 -0.016 0.117 -0.000 0.002 -0.013 -0.007 -0.007 0.005 -0.009 0.001 0.001 -0.000 -0.010 -0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 0.001 0.001 0.002 -0.000 -0.001 -0.011 0.002 0.000 0.001 -0.000 0.001 0.000 -0.000 -0.002 0.001 -0.003 0.000 -0.000 0.002 -0.013 0.000 -0.000 0.001 0.001 0.001 -0.001 0.001 -0.000 0.001 -0.000 0.003 -0.009 -0.007 -0.000 0.001 0.001 0.016 0.007 0.004 0.012 0.001 0.019 -0.001 0.001 -0.004 -0.007 -0.000 0.000 0.001 0.007 0.017 0.005 0.005 0.011 -0.009 0.000 -0.000 0.001 0.005 0.000 -0.000 -0.001 0.004 0.005 0.013 0.001 0.006 -0.026 0.001 -0.008 0.012 -0.009 0.001 -0.002 0.001 0.012 0.005 0.001 0.043 -0.016 0.021 -0.001 -0.005 -0.004 0.001 0.001 0.001 -0.000 0.001 0.011 0.006 -0.016 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288566 Edisp (eV): -5.44046 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 80882.81484 81333.87284-87955.35301 -486.09578 154.32139 600.23585 Hartree 85636.61685 86002.68906-80124.21763 -337.92796 82.79925 341.92152 E(xc) -1471.38050 -1470.92081 -1474.33792 -0.55665 0.13840 1.82589 Local ************************163719.01984 814.61484 -217.77207 -897.27281 n-local -841.52969 -836.64055 -858.97622 -2.67822 -2.36650 2.59825 augment 207.76761 208.54569 219.67854 0.37081 -1.39591 -2.65244 Kinetic 6078.89733 6081.63061 6265.78926 8.33501 -15.07970 -46.30733 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81935 -6.86155 -5.87120 0.15430 -0.11913 0.15958 ------------------------------------------------------------------------------------- Total 5.62689 4.15033 -1.52969 -3.78365 0.52575 0.50850 in kB 4.85715 3.58257 -1.32043 -3.26606 0.45382 0.43894 external pressure = 2.37 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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-.246E-03 0.662E-04 0.371E+02 0.152E+02 -.889E+01 -.437E+02 -.173E+02 0.536E+01 0.661E+01 0.206E+01 0.351E+01 0.407E-04 0.105E-03 0.158E-04 0.349E+02 0.477E+02 -.244E+03 -.384E+02 -.529E+02 0.249E+03 0.354E+01 0.524E+01 -.557E+01 -.106E-03 0.178E-03 -.829E-04 -.339E+02 0.189E+02 -.353E+01 0.402E+02 -.212E+02 -.712E+00 -.630E+01 0.234E+01 0.424E+01 0.225E-03 -.242E-03 -.302E-04 0.349E+02 0.477E+02 -.244E+03 -.384E+02 -.529E+02 0.249E+03 0.354E+01 0.524E+01 -.557E+01 -.106E-03 0.178E-03 -.829E-04 -.339E+02 0.189E+02 -.353E+01 0.402E+02 -.212E+02 -.712E+00 -.630E+01 0.234E+01 0.424E+01 0.225E-03 -.242E-03 -.302E-04 ----------------------------------------------------------------------------------------------- -.607E+02 -.484E+01 0.195E+03 -.313E-12 -.110E-12 -.107E-11 0.607E+02 0.485E+01 -.195E+03 -.103E-01 -.112E-01 0.906E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11271 9.68063 15.15419 0.013435 -0.004007 -0.021569 3.50748 4.73033 15.15419 0.013435 -0.004007 -0.021569 6.75847 9.20349 21.22377 -0.001420 0.000270 -0.009522 3.15323 4.25320 21.22377 -0.001420 0.000270 -0.009522 3.16367 8.25053 19.03179 -0.000624 0.038371 -0.032579 4.16721 1.26451 12.83274 0.014658 -0.033251 -0.033524 6.76890 3.30023 19.03179 -0.000624 0.038371 -0.032579 0.56198 6.21480 12.83274 0.014658 -0.033251 -0.033524 0.80717 2.51212 18.91798 0.038735 -0.027680 0.005103 6.66167 6.92576 12.20024 -0.017671 0.019635 -0.008085 4.41241 7.46242 18.91798 0.038735 -0.027680 0.005103 3.05644 1.97547 12.20024 -0.017671 0.019635 -0.008085 3.10912 8.75385 20.52538 -0.008519 0.007199 0.027608 4.46769 -0.02464 12.20813 -0.001389 0.000642 0.015236 6.71435 3.80355 20.52538 -0.008519 0.007199 0.027608 0.86245 4.92566 12.20813 -0.001389 0.000642 0.015236 3.14799 9.44028 18.20616 -0.010814 0.009645 0.000024 3.74200 0.96122 14.31265 -0.009776 0.000520 0.031294 6.75322 4.48998 18.20616 -0.010814 0.009645 0.000024 0.13676 5.91151 14.31265 -0.009776 0.000520 0.031294 1.99744 7.35816 18.81964 -0.014396 -0.003583 0.006533 5.37769 2.14291 12.91181 0.009206 0.017044 -0.011523 5.60267 2.40786 18.81964 -0.014396 -0.003583 0.006533 1.77245 7.09321 12.91181 0.009206 0.017044 -0.011523 1.00290 0.53748 16.80759 0.025073 0.011068 0.016587 5.77063 8.54881 13.99589 0.000791 -0.008684 -0.002042 4.60813 5.48777 16.80759 0.025073 0.011068 0.016587 2.16539 3.59852 13.99589 0.000791 -0.008684 -0.002042 1.75937 5.00251 16.25584 0.008604 0.029782 0.028846 5.03405 4.59817 13.89096 0.027143 0.020933 0.013262 5.36460 0.05221 16.25584 0.008604 0.029782 0.028846 1.42882 9.54846 13.89096 0.027143 0.020933 0.013262 0.59272 7.81932 16.00894 0.023201 -0.007264 -0.005261 7.07053 1.92928 14.80959 -0.007489 0.001880 -0.007110 4.19796 2.86903 16.00894 0.023201 -0.007264 -0.005261 3.46529 6.87957 14.80959 -0.007489 0.001880 -0.007110 1.10602 0.62782 20.73411 0.011182 -0.011510 0.000042 1.02997 7.87094 21.98511 -0.011717 -0.012225 0.000774 4.71126 5.57812 20.73411 0.011182 -0.011510 0.000042 4.63521 2.92065 21.98511 -0.011717 -0.012225 0.000774 1.57543 5.56367 20.64000 -0.017501 -0.017029 0.005297 1.64036 3.01002 21.98183 0.007544 -0.010120 0.009661 5.18066 0.61337 20.64000 -0.017501 -0.017029 0.005297 5.24559 7.96031 21.98183 0.007544 -0.010120 0.009661 3.00681 5.25620 23.11651 0.028542 -0.023484 0.002049 3.20197 3.45357 19.38708 0.006979 -0.014109 -0.023207 6.61205 0.30591 23.11651 0.028542 -0.023484 0.002049 6.80721 8.40386 19.38708 0.006979 -0.014109 -0.023207 1.12517 1.50028 16.74977 -0.012148 -0.023928 -0.003928 6.17286 7.89382 13.32770 -0.001975 0.008902 0.007663 4.73041 6.45058 16.74977 -0.012148 -0.023928 -0.003928 2.56762 2.94353 13.32770 -0.001975 0.008902 0.007663 1.81955 0.16503 17.20484 -0.003169 -0.003407 -0.016585 5.22334 9.09374 13.33080 -0.009247 0.007839 -0.002415 5.42478 5.11533 17.20484 -0.003169 -0.003407 -0.016585 1.61811 4.14344 13.33080 -0.009247 0.007839 -0.002415 1.08094 5.18183 15.53405 -0.005373 0.007540 -0.013034 5.89154 5.08957 14.00874 -0.020923 -0.018072 -0.003459 4.68618 0.23154 15.53405 -0.005373 0.007540 -0.013034 2.28630 0.13928 14.00874 -0.020923 -0.018072 -0.003459 1.72443 5.79657 16.81978 -0.009998 -0.033532 -0.016606 5.19209 3.79122 13.33317 -0.001888 -0.019938 -0.002879 5.32966 0.84628 16.81978 -0.009998 -0.033532 -0.016606 1.58685 8.74151 13.33317 -0.001888 -0.019938 -0.002879 1.55332 7.88256 15.81744 -0.021534 -0.002330 -0.009009 6.43672 2.02575 14.01470 -0.010475 -0.008532 -0.001571 5.15856 2.93226 15.81744 -0.021534 -0.002330 -0.009009 2.83148 6.97605 14.01470 -0.010475 -0.008532 -0.001571 0.30330 7.11043 15.32948 -0.005009 0.002060 -0.001546 0.67921 2.41542 14.53392 -0.010535 -0.014672 -0.003784 3.90854 2.16013 15.32948 -0.005009 0.002060 -0.001546 4.28445 7.36572 14.53392 -0.010535 -0.014672 -0.003784 0.96914 1.22469 19.93047 -0.004579 0.010653 -0.002833 0.97004 6.97244 21.56193 0.000576 0.011089 0.008917 4.57437 6.17498 19.93047 -0.004579 0.010653 -0.002833 4.57528 2.02215 21.56193 0.000576 0.011089 0.008917 1.91451 0.07303 20.53909 -0.012441 0.016009 0.006421 1.87454 8.19959 21.56279 0.012941 0.007134 -0.011071 5.51975 5.02333 20.53909 -0.012441 0.016009 0.006421 5.47977 3.24929 21.56279 0.012941 0.007134 -0.011071 0.75726 5.02895 20.45123 0.019420 0.012446 0.007926 0.79099 3.29407 21.54137 -0.005464 0.005225 -0.001985 4.36249 0.07865 20.45123 0.019420 0.012446 0.007926 4.39622 8.24437 21.54137 -0.005464 0.005225 -0.001985 1.74972 6.14658 19.82702 0.007432 0.003748 -0.001800 1.65777 2.04853 21.74128 -0.001346 0.004243 -0.001989 5.35495 1.19628 19.82702 0.007432 0.003748 -0.001800 5.26300 6.99882 21.74128 -0.001346 0.004243 -0.001989 2.47628 6.07463 23.09731 -0.016660 0.035433 0.009871 2.36435 3.18224 18.93457 0.018555 0.003779 0.019234 6.08152 1.12433 23.09731 -0.016660 0.035433 0.009871 5.96959 8.13253 18.93457 0.018555 0.003779 0.019234 6.18104 9.61969 23.76318 0.001620 -0.000227 0.000561 0.37482 8.10697 18.85792 -0.021558 0.004495 0.026007 2.57580 4.66940 23.76318 0.001620 -0.000227 0.000561 3.98006 3.15668 18.85792 -0.021558 0.004495 0.026007 ----------------------------------------------------------------------------------- total drift: 0.006651 -0.003994 0.009948 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3523560827 eV energy without entropy= -505.3523560827 energy(sigma->0) = -505.35235608 d Force = 0.4385481E-03[ 0.354E-05, 0.874E-03] d Energy = 0.4905578E-03-0.520E-04 d Force = 0.1500176E+02[ 0.150E+02, 0.150E+02] d Ewald = 0.1500176E+02-0.994E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7520810E-03 (-0.1056200E-01) number of electron 320.0000016 magnetization augmentation part 24.3000011 magnetization free energy = -0.499912657709E+03 energy without entropy= -0.499912657709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1990995E-03 (-0.2445104E-03) number of electron 320.0000016 magnetization augmentation part 24.3010270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0735 1.0735 free energy = -0.499912856808E+03 energy without entropy= -0.499912856808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1593155E-04 (-0.7655516E-05) number of electron 320.0000016 magnetization augmentation part 24.3000517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 0.9961 1.8088 free energy = -0.499912840877E+03 energy without entropy= -0.499912840877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2223096E-06 (-0.2873741E-05) number of electron 320.0000016 magnetization augmentation part 24.3000517 magnetization free energy = -0.499912841099E+03 energy without entropy= -0.499912841099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6654 2 -41.6654 3 -44.3842 4 -44.3842 5 -99.7870 6 -96.7190 7 -99.7870 8 -96.7190 9 -79.4946 10 -76.2043 11 -79.4946 12 -76.2043 13 -79.8846 14 -76.2331 15 -79.8846 16 -76.2331 17 -79.1396 18 -76.7671 19 -79.1396 20 -76.7671 21 -79.5130 22 -76.5243 23 -79.5130 24 -76.5243 25 -78.5541 26 -76.9492 27 -78.5541 28 -76.9492 29 -78.0763 30 -77.0062 31 -78.0763 32 -77.0062 33 -77.8635 34 -77.3592 35 -77.8635 36 -77.3592 37 -80.4475 38 -80.4360 39 -80.4475 40 -80.4360 41 -80.5041 42 -80.3452 43 -80.5041 44 -80.3452 45 -81.2398 46 -79.6332 47 -81.2398 48 -79.6332 49 -42.4778 50 -39.9145 51 -42.4778 52 -39.9145 53 -42.1862 54 -39.9141 55 -42.1862 56 -39.9141 57 -41.0962 58 -40.3573 59 -41.0962 60 -40.3573 61 -42.1058 62 -40.3149 63 -42.1058 64 -40.3149 65 -41.8256 66 -40.1991 67 -41.8256 68 -40.1991 69 -40.6628 70 -40.8912 71 -40.6628 72 -40.8912 73 -43.3763 74 -43.9151 75 -43.3763 76 -43.9151 77 -43.7649 78 -43.8129 79 -43.7649 80 -43.8129 81 -43.9097 82 -43.7517 83 -43.9097 84 -43.7517 85 -43.3116 86 -43.8253 87 -43.3116 88 -43.8253 89 -45.0195 90 -42.9578 91 -45.0195 92 -42.9578 93 -45.0583 94 -43.0233 95 -45.0583 96 -43.0233 E-fermi : -2.3373 XC(G=0): -4.2053 alpha+bet : -3.1374 Fermi energy: -2.3373470555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2381 2.00000 2 -28.2193 2.00000 3 -25.9608 2.00000 4 -25.9461 2.00000 5 -25.4459 2.00000 6 -25.3617 2.00000 7 -25.2430 2.00000 8 -25.1838 2.00000 9 -25.1721 2.00000 10 -25.1656 2.00000 11 -25.1596 2.00000 12 -24.9310 2.00000 13 -24.8078 2.00000 14 -24.7624 2.00000 15 -24.3498 2.00000 16 -24.3443 2.00000 17 -24.1117 2.00000 18 -24.0779 2.00000 19 -24.0556 2.00000 20 -24.0445 2.00000 21 -23.8247 2.00000 22 -23.7291 2.00000 23 -23.2821 2.00000 24 -23.2617 2.00000 25 -22.8492 2.00000 26 -22.8311 2.00000 27 -22.5295 2.00000 28 -22.4937 2.00000 29 -22.0045 2.00000 30 -21.9860 2.00000 31 -21.7795 2.00000 32 -21.7232 2.00000 33 -21.6215 2.00000 34 -21.5651 2.00000 35 -21.1319 2.00000 36 -20.9598 2.00000 37 -20.9054 2.00000 38 -20.7915 2.00000 39 -20.7542 2.00000 40 -20.6946 2.00000 41 -14.5314 2.00000 42 -14.1685 2.00000 43 -13.7741 2.00000 44 -13.7369 2.00000 45 -13.5768 2.00000 46 -13.4833 2.00000 47 -13.2208 2.00000 48 -12.8960 2.00000 49 -12.6635 2.00000 50 -12.6346 2.00000 51 -12.6107 2.00000 52 -12.4931 2.00000 53 -12.3594 2.00000 54 -12.3256 2.00000 55 -11.7076 2.00000 56 -11.6694 2.00000 57 -11.5834 2.00000 58 -11.4798 2.00000 59 -11.4290 2.00000 60 -11.4032 2.00000 61 -11.3037 2.00000 62 -10.9419 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2.00000 114 -7.3052 2.00000 115 -7.2656 2.00000 116 -7.2367 2.00000 117 -7.2305 2.00000 118 -7.0702 2.00000 119 -7.0661 2.00000 120 -6.8481 2.00000 121 -6.7219 2.00000 122 -6.7160 2.00000 123 -6.5683 2.00000 124 -6.4815 2.00000 125 -6.4271 2.00000 126 -6.2806 2.00000 127 -6.1322 2.00000 128 -5.9969 2.00000 129 -5.9826 2.00000 130 -5.8869 2.00000 131 -5.8121 2.00000 132 -5.7276 2.00000 133 -5.5854 2.00000 134 -5.4789 2.00000 135 -5.3447 2.00000 136 -5.2669 2.00000 137 -5.2108 2.00000 138 -5.1340 2.00000 139 -5.0848 2.00000 140 -4.9067 2.00000 141 -4.8728 2.00000 142 -4.7969 2.00000 143 -4.7199 2.00000 144 -4.5976 2.00000 145 -4.5563 2.00000 146 -4.4480 2.00000 147 -4.4459 2.00000 148 -4.4227 2.00000 149 -4.4097 2.00000 150 -4.3162 2.00000 151 -4.2190 2.00000 152 -4.1999 2.00000 153 -3.8660 2.00000 154 -3.7823 2.00000 155 -2.9819 2.00000 156 -2.9586 2.00000 157 -2.9374 2.00000 158 -2.8517 2.00000 159 -2.6189 2.00000 160 -2.6103 2.00000 161 -1.1049 0.00000 162 0.1935 0.00000 163 0.3655 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Alpha Z 212.73865 212.73865 212.73865 Ewald 80871.24332 81324.44156-87945.57836 -486.81940 153.78179 600.35061 Hartree 85625.98556 85992.48600-80114.30123 -338.04830 82.45291 342.01843 E(xc) -1471.35349 -1470.89129 -1474.31143 -0.55962 0.13781 1.82662 Local ************************163699.20976 815.32438 -216.83206 -897.56650 n-local -841.53286 -836.57678 -858.96771 -2.69901 -2.39488 2.60881 augment 207.75473 208.52732 219.67200 0.38046 -1.39826 -2.64899 Kinetic 6078.79299 6081.32937 6265.78107 8.51731 -15.06534 -46.28123 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81722 -6.86048 -5.87101 0.15384 -0.11903 0.15955 ------------------------------------------------------------------------------------- Total 5.47236 4.14427 -1.62826 -3.75035 0.56293 0.46729 in kB 4.72376 3.57734 -1.40552 -3.23731 0.48592 0.40337 external pressure = 2.30 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 ----------------------------------------------------------------------------------------------- 0.120E+01 -.432E+01 0.151E+03 -.492E+00 0.393E+01 -.152E+03 -.704E+00 0.388E+00 0.611E+00 -.367E-03 0.126E-03 -.101E-02 0.120E+01 -.432E+01 0.151E+03 -.492E+00 0.393E+01 -.152E+03 -.704E+00 0.388E+00 0.611E+00 -.367E-03 0.126E-03 -.101E-02 -.318E+01 0.907E+00 -.284E+03 0.311E+01 -.148E+01 0.283E+03 0.928E-01 0.575E+00 0.106E+01 -.125E-03 0.106E-03 0.552E-04 -.318E+01 0.907E+00 -.284E+03 0.311E+01 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-.339E+02 0.189E+02 -.359E+01 0.402E+02 -.213E+02 -.649E+00 -.630E+01 0.234E+01 0.423E+01 0.552E-04 -.154E-03 -.618E-03 ----------------------------------------------------------------------------------------------- -.608E+02 -.470E+01 0.196E+03 0.313E-12 -.711E-14 0.117E-12 0.608E+02 0.470E+01 -.195E+03 -.440E-02 0.194E-02 -.126E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11268 9.68020 15.15419 0.015914 -0.002282 -0.019349 3.50744 4.72990 15.15419 0.015914 -0.002282 -0.019349 6.75837 9.20385 21.22443 0.001172 -0.001188 -0.012793 3.15313 4.25355 21.22443 0.001172 -0.001188 -0.012793 3.16351 8.25091 19.03132 0.012112 0.013027 0.002227 4.16682 1.26428 12.83198 0.009299 -0.002326 -0.011083 6.76874 3.30062 19.03132 0.012112 0.013027 0.002227 0.56158 6.21457 12.83198 0.009299 -0.002326 -0.011083 0.80753 2.51234 18.91774 0.016214 -0.012128 0.002496 6.66105 6.92597 12.19967 -0.000935 0.005297 -0.002404 4.41277 7.46263 18.91774 0.016214 -0.012128 0.002496 3.05582 1.97567 12.19967 -0.000935 0.005297 -0.002404 3.10938 8.75452 20.52578 -0.009369 0.001417 0.004665 4.46737 -0.02488 12.20809 -0.000798 -0.008538 0.005110 6.71462 3.80423 20.52578 -0.009369 0.001417 0.004665 0.86213 4.92542 12.20809 -0.000798 -0.008538 0.005110 3.14744 9.44056 18.20607 -0.010463 0.015256 -0.007825 3.74185 0.96122 14.31273 -0.004989 0.000548 0.010925 6.75267 4.49027 18.20607 -0.010463 0.015256 -0.007825 0.13661 5.91152 14.31273 -0.004989 0.000548 0.010925 1.99733 7.35775 18.82024 -0.002176 0.009037 0.002729 5.37762 2.14314 12.91132 -0.005223 0.004405 -0.015365 5.60256 2.40746 18.82024 -0.002176 0.009037 0.002729 1.77239 7.09343 12.91132 -0.005223 0.004405 -0.015365 1.00371 0.53750 16.80731 0.018356 0.003556 0.012262 5.77058 8.54918 13.99567 -0.009028 0.002889 -0.003017 4.60895 5.48779 16.80731 0.018356 0.003556 0.012262 2.16535 3.59888 13.99567 -0.009028 0.002889 -0.003017 1.75931 5.00247 16.25613 -0.001354 -0.000523 -0.007692 5.03411 4.59788 13.89083 0.025910 0.000929 0.002129 5.36454 0.05217 16.25613 -0.001354 -0.000523 -0.007692 1.42887 9.54817 13.89083 0.025910 0.000929 0.002129 0.59271 7.81886 16.00847 0.009617 -0.002756 0.002308 7.06994 1.92847 14.80949 -0.009730 0.003214 -0.013021 4.19794 2.86856 16.00847 0.009617 -0.002756 0.002308 3.46471 6.87877 14.80949 -0.009730 0.003214 -0.013021 1.10597 0.62843 20.73411 0.011209 -0.012407 -0.002136 1.03023 7.87138 21.98538 -0.005839 -0.006229 0.001565 4.71120 5.57873 20.73411 0.011209 -0.012407 -0.002136 4.63547 2.92108 21.98538 -0.005839 -0.006229 0.001565 1.57572 5.56402 20.64048 -0.009672 -0.013337 0.003654 1.64028 3.01025 21.98214 0.002200 -0.006451 0.009239 5.18096 0.61373 20.64048 -0.009672 -0.013337 0.003654 5.24552 7.96054 21.98214 0.002200 -0.006451 0.009239 3.00756 5.25651 23.11705 0.019779 -0.012241 0.002742 3.20211 3.45359 19.38757 0.002877 -0.013681 -0.022315 6.61280 0.30621 23.11705 0.019779 -0.012241 0.002742 6.80735 8.40388 19.38757 0.002877 -0.013681 -0.022315 1.12485 1.50034 16.74942 -0.008290 -0.020326 -0.002583 6.17275 7.89461 13.32758 0.001279 0.002982 0.003310 4.73008 6.45063 16.74942 -0.008290 -0.020326 -0.002583 2.56751 2.94432 13.32758 0.001279 0.002982 0.003310 1.82061 0.16518 17.20412 -0.003478 0.000269 -0.016564 5.22267 9.09408 13.33055 -0.001874 0.001559 0.005348 5.42584 5.11548 17.20412 -0.003478 0.000269 -0.016564 1.61743 4.14378 13.33055 -0.001874 0.001559 0.005348 1.08158 5.18181 15.53303 0.001590 0.004962 -0.001500 5.89184 5.08863 14.00867 -0.018818 -0.014999 -0.001705 4.68681 0.23151 15.53303 0.001590 0.004962 -0.001500 2.28660 0.13834 14.00867 -0.018818 -0.014999 -0.001705 1.72325 5.79587 16.81955 -0.009526 -0.002651 0.005771 5.19218 3.78971 13.33377 -0.005865 -0.003877 0.006542 5.32848 0.84558 16.81955 -0.009526 -0.002651 0.005771 1.58694 8.74001 13.33377 -0.005865 -0.003877 0.006542 1.55295 7.88198 15.81677 -0.007572 -0.001444 -0.011310 6.43621 2.02513 14.01426 -0.007672 -0.009944 0.003216 5.15819 2.93169 15.81677 -0.007572 -0.001444 -0.011310 2.83098 6.97542 14.01426 -0.007672 -0.009944 0.003216 0.30295 7.11007 15.32924 -0.005891 -0.001641 -0.005410 0.67876 2.41430 14.53375 -0.010993 -0.014968 -0.003011 3.90818 2.15978 15.32924 -0.005891 -0.001641 -0.005410 4.28399 7.36459 14.53375 -0.010993 -0.014968 -0.003011 0.96893 1.22502 19.93024 -0.004876 0.010728 -0.000611 0.97064 6.97278 21.56268 -0.001567 0.006632 0.006262 4.57417 6.17531 19.93024 -0.004876 0.010728 -0.000611 4.57587 2.02248 21.56268 -0.001567 0.006632 0.006262 1.91439 0.07357 20.53874 -0.012643 0.016244 0.009289 1.87482 8.20002 21.56274 0.009720 0.007346 -0.009136 5.51962 5.02386 20.53874 -0.012643 0.016244 0.009289 5.48006 3.24972 21.56274 0.009720 0.007346 -0.009136 0.75784 5.02929 20.45125 0.013405 0.009099 0.008776 0.79079 3.29460 21.54183 -0.002258 0.005659 -0.000986 4.36307 0.07900 20.45125 0.013405 0.009099 0.008776 4.39602 8.24489 21.54183 -0.002258 0.005659 -0.000986 1.75057 6.14668 19.82728 0.006252 0.003204 0.002829 1.65708 2.04884 21.74133 0.001214 0.001458 -0.002470 5.35580 1.19638 19.82728 0.006252 0.003204 0.002829 5.26231 6.99914 21.74133 0.001214 0.001458 -0.002470 2.47670 6.07504 23.09842 -0.009437 0.025613 0.009303 2.36431 3.18243 18.93500 0.023326 0.004515 0.021307 6.08194 1.12475 23.09842 -0.009437 0.025613 0.009303 5.96955 8.13273 18.93500 0.023326 0.004515 0.021307 6.18163 9.61958 23.76323 0.001630 -0.001106 0.002245 0.37503 8.10627 18.85889 -0.022740 0.005197 0.026033 2.57639 4.66929 23.76323 0.001630 -0.001106 0.002245 3.98026 3.15598 18.85889 -0.022740 0.005197 0.026033 ----------------------------------------------------------------------------------- total drift: -0.000101 -0.006122 -0.010400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3529898658 eV energy without entropy= -505.3529898658 energy(sigma->0) = -505.35298987 d Force = 0.6003125E-03[ 0.416E-03, 0.785E-03] d Energy = 0.6337831E-03-0.335E-04 d Force = 0.1122818E+02[ 0.112E+02, 0.112E+02] d Ewald = 0.1122818E+02 0.587E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000634 1 .order -0.000600 -0.000785 -0.000416 (g-gl).g = 0.323E-02 g.g = 0.302E-02 gl.gl = 0.327E-02 g(Force) = 0.302E-02 g(Stress)= 0.000E+00 ortho = 0.892E-05 gamma = 0.98846 trial = 0.25910 opt step = 0.55040 (harmonic = 0.55040) maximal distance =0.00234640 next E = -505.353190 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3678015E-03 (-0.1334168E-01) number of electron 320.0000016 magnetization augmentation part 24.2983347 magnetization free energy = -0.499913208678E+03 energy without entropy= -0.499913208678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2517212E-03 (-0.3088740E-03) number of electron 320.0000016 magnetization augmentation part 24.2994984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 1.0752 free energy = -0.499913460399E+03 energy without entropy= -0.499913460399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2088811E-04 (-0.9478984E-05) number of electron 320.0000016 magnetization augmentation part 24.2984078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 0.9971 1.7943 free energy = -0.499913439511E+03 energy without entropy= -0.499913439511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1498709E-05 (-0.3451233E-05) number of electron 320.0000016 magnetization augmentation part 24.2984078 magnetization free energy = -0.499913438013E+03 energy without entropy= -0.499913438013E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6652 2 -41.6652 3 -44.3810 4 -44.3810 5 -99.7878 6 -96.7243 7 -99.7878 8 -96.7243 9 -79.4925 10 -76.2082 11 -79.4925 12 -76.2082 13 -79.8784 14 -76.2439 15 -79.8784 16 -76.2439 17 -79.1464 18 -76.7673 19 -79.1464 20 -76.7673 21 -79.5142 22 -76.5276 23 -79.5142 24 -76.5276 25 -78.5517 26 -76.9517 27 -78.5517 28 -76.9517 29 -78.0755 30 -77.0042 31 -78.0755 32 -77.0042 33 -77.8631 34 -77.3610 35 -77.8631 36 -77.3610 37 -80.4430 38 -80.4315 39 -80.4430 40 -80.4315 41 -80.5002 42 -80.3407 43 -80.5002 44 -80.3407 45 -81.2379 46 -79.6290 47 -81.2379 48 -79.6290 49 -42.4774 50 -39.9217 51 -42.4774 52 -39.9217 53 -42.1851 54 -39.9143 55 -42.1851 56 -39.9143 57 -41.0902 58 -40.3576 59 -41.0902 60 -40.3576 61 -42.1161 62 -40.3063 63 -42.1161 64 -40.3063 65 -41.8296 66 -40.1984 67 -41.8296 68 -40.1984 69 -40.6636 70 -40.8944 71 -40.6636 72 -40.8944 73 -43.3719 74 -43.9122 75 -43.3719 76 -43.9122 77 -43.7595 78 -43.8060 79 -43.7595 80 -43.8060 81 -43.9071 82 -43.7454 83 -43.9071 84 -43.7454 85 -43.3073 86 -43.8208 87 -43.3073 88 -43.8208 89 -45.0141 90 -42.9524 91 -45.0141 92 -42.9524 93 -45.0565 94 -43.0202 95 -45.0565 96 -43.0202 E-fermi : -2.3358 XC(G=0): -4.2077 alpha+bet : -3.1374 Fermi energy: -2.3358018455 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2329 2.00000 2 -28.2141 2.00000 3 -25.9578 2.00000 4 -25.9431 2.00000 5 -25.4419 2.00000 6 -25.3577 2.00000 7 -25.2387 2.00000 8 -25.1837 2.00000 9 -25.1678 2.00000 10 -25.1610 2.00000 11 -25.1594 2.00000 12 -24.9270 2.00000 13 -24.8035 2.00000 14 -24.7581 2.00000 15 -24.3472 2.00000 16 -24.3422 2.00000 17 -24.1081 2.00000 18 -24.0735 2.00000 19 -24.0556 2.00000 20 -24.0464 2.00000 21 -23.8165 2.00000 22 -23.7196 2.00000 23 -23.2801 2.00000 24 -23.2597 2.00000 25 -22.8510 2.00000 26 -22.8330 2.00000 27 -22.5317 2.00000 28 -22.4958 2.00000 29 -22.0061 2.00000 30 -21.9870 2.00000 31 -21.7827 2.00000 32 -21.7203 2.00000 33 -21.6207 2.00000 34 -21.5653 2.00000 35 -21.1391 2.00000 36 -20.9629 2.00000 37 -20.9047 2.00000 38 -20.7948 2.00000 39 -20.7530 2.00000 40 -20.6919 2.00000 41 -14.5301 2.00000 42 -14.1683 2.00000 43 -13.7702 2.00000 44 -13.7328 2.00000 45 -13.5727 2.00000 46 -13.4790 2.00000 47 -13.2160 2.00000 48 -12.8912 2.00000 49 -12.6584 2.00000 50 -12.6315 2.00000 51 -12.6070 2.00000 52 -12.4905 2.00000 53 -12.3549 2.00000 54 -12.3209 2.00000 55 -11.7046 2.00000 56 -11.6704 2.00000 57 -11.5859 2.00000 58 -11.4781 2.00000 59 -11.4282 2.00000 60 -11.4065 2.00000 61 -11.3077 2.00000 62 -10.9394 2.00000 63 -10.8827 2.00000 64 -10.8481 2.00000 65 -10.6999 2.00000 66 -10.6534 2.00000 67 -10.5448 2.00000 68 -10.5438 2.00000 69 -10.3564 2.00000 70 -10.3249 2.00000 71 -10.2781 2.00000 72 -10.2172 2.00000 73 -10.1212 2.00000 74 -10.0488 2.00000 75 -9.9506 2.00000 76 -9.9100 2.00000 77 -9.8961 2.00000 78 -9.7406 2.00000 79 -9.7332 2.00000 80 -9.7039 2.00000 81 -9.5834 2.00000 82 -9.4826 2.00000 83 -9.4495 2.00000 84 -9.3595 2.00000 85 -9.3035 2.00000 86 -9.0932 2.00000 87 -8.7103 2.00000 88 -8.5919 2.00000 89 -8.5658 2.00000 90 -8.4254 2.00000 91 -8.4119 2.00000 92 -8.2729 2.00000 93 -8.2653 2.00000 94 -8.2026 2.00000 95 -8.0872 2.00000 96 -8.0661 2.00000 97 -7.9953 2.00000 98 -7.9396 2.00000 99 -7.8377 2.00000 100 -7.7961 2.00000 101 -7.7113 2.00000 102 -7.6884 2.00000 103 -7.6691 2.00000 104 -7.6627 2.00000 105 -7.6549 2.00000 106 -7.6112 2.00000 107 -7.5528 2.00000 108 -7.5398 2.00000 109 -7.4689 2.00000 110 -7.4587 2.00000 111 -7.4565 2.00000 112 -7.3858 2.00000 113 -7.3231 2.00000 114 -7.3032 2.00000 115 -7.2621 2.00000 116 -7.2329 2.00000 117 -7.2324 2.00000 118 -7.0692 2.00000 119 -7.0668 2.00000 120 -6.8482 2.00000 121 -6.7239 2.00000 122 -6.7166 2.00000 123 -6.5695 2.00000 124 -6.4776 2.00000 125 -6.4233 2.00000 126 -6.2827 2.00000 127 -6.1313 2.00000 128 -5.9989 2.00000 129 -5.9812 2.00000 130 -5.8883 2.00000 131 -5.8137 2.00000 132 -5.7290 2.00000 133 -5.5858 2.00000 134 -5.4784 2.00000 135 -5.3451 2.00000 136 -5.2675 2.00000 137 -5.2099 2.00000 138 -5.1332 2.00000 139 -5.0844 2.00000 140 -4.9077 2.00000 141 -4.8740 2.00000 142 -4.7992 2.00000 143 -4.7206 2.00000 144 -4.6000 2.00000 145 -4.5577 2.00000 146 -4.4500 2.00000 147 -4.4488 2.00000 148 -4.4262 2.00000 149 -4.4124 2.00000 150 -4.3198 2.00000 151 -4.2198 2.00000 152 -4.2021 2.00000 153 -3.8653 2.00000 154 -3.7823 2.00000 155 -2.9855 2.00000 156 -2.9619 2.00000 157 -2.9430 2.00000 158 -2.8568 2.00000 159 -2.6251 2.00000 160 -2.6164 2.00000 161 -1.1026 0.00000 162 0.1953 0.00000 163 0.3667 0.00000 164 0.8064 0.00000 165 1.3921 0.00000 166 1.5191 0.00000 167 2.0347 0.00000 168 2.1313 0.00000 169 2.2509 0.00000 170 2.2627 0.00000 171 2.3726 0.00000 172 2.5246 0.00000 173 2.6618 0.00000 174 2.7470 0.00000 175 2.8945 0.00000 176 2.9993 0.00000 177 3.0914 0.00000 178 3.1213 0.00000 179 3.1643 0.00000 180 3.3118 0.00000 181 3.3404 0.00000 182 3.3974 0.00000 183 3.4639 0.00000 184 3.5837 0.00000 185 3.6310 0.00000 186 3.7872 0.00000 187 3.8271 0.00000 188 3.8919 0.00000 189 3.9394 0.00000 190 4.0235 0.00000 191 4.0353 0.00000 192 4.0918 0.00000 193 4.1803 0.00000 194 4.3023 0.00000 195 4.4080 0.00000 196 4.4376 0.00000 197 4.4631 0.00000 198 4.5886 0.00000 199 4.6485 0.00000 200 4.8404 0.00000 201 4.9453 0.00000 202 5.0621 0.00000 203 5.0662 0.00000 204 5.1340 0.00000 205 5.1516 0.00000 206 5.2635 0.00000 207 5.3125 0.00000 208 5.3443 0.00000 209 5.4285 0.00000 210 5.4829 0.00000 211 5.5489 0.00000 212 5.5695 0.00000 213 5.5898 0.00000 214 5.6541 0.00000 215 5.7096 0.00000 216 5.7885 0.00000 217 5.8714 0.00000 218 5.8995 0.00000 219 5.9426 0.00000 220 5.9732 0.00000 221 6.0195 0.00000 222 6.0470 0.00000 223 6.1243 0.00000 224 6.1320 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2259 2.00000 2 -28.2165 2.00000 3 -25.9534 2.00000 4 -25.9460 2.00000 5 -25.4264 2.00000 6 -25.3862 2.00000 7 -25.2203 2.00000 8 -25.1855 2.00000 9 -25.1770 2.00000 10 -25.1649 2.00000 11 -25.1105 2.00000 12 -24.9942 2.00000 13 -24.7987 2.00000 14 -24.7761 2.00000 15 -24.4047 2.00000 16 -24.3933 2.00000 17 -24.1578 2.00000 18 -24.1417 2.00000 19 -23.9239 2.00000 20 -23.9022 2.00000 21 -23.7966 2.00000 22 -23.7292 2.00000 23 -23.2759 2.00000 24 -23.2656 2.00000 25 -22.8471 2.00000 26 -22.8381 2.00000 27 -22.5213 2.00000 28 -22.5035 2.00000 29 -22.0304 2.00000 30 -22.0199 2.00000 31 -21.7729 2.00000 32 -21.6908 2.00000 33 -21.6289 2.00000 34 -21.5540 2.00000 35 -21.0642 2.00000 36 -20.9776 2.00000 37 -20.8970 2.00000 38 -20.8369 2.00000 39 -20.7428 2.00000 40 -20.7166 2.00000 41 -14.5166 2.00000 42 -14.3573 2.00000 43 -13.7619 2.00000 44 -13.7415 2.00000 45 -13.5793 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-.101E-02 ----------------------------------------------------------------------------------------------- -.608E+02 -.453E+01 0.196E+03 0.327E-12 0.107E-12 -.416E-11 0.608E+02 0.453E+01 -.195E+03 -.460E-02 0.103E-02 -.223E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11264 9.67972 15.15418 0.018580 -0.000377 -0.016338 3.50741 4.72942 15.15418 0.018580 -0.000377 -0.016338 6.75826 9.20425 21.22517 0.004030 -0.002871 -0.016365 3.15302 4.25395 21.22517 0.004030 -0.002871 -0.016365 3.16333 8.25135 19.03080 0.025923 -0.016437 0.042496 4.16638 1.26402 12.83113 0.002678 0.033316 0.015177 6.76857 3.30105 19.03080 0.025923 -0.016437 0.042496 0.56114 6.21432 12.83113 0.002678 0.033316 0.015177 0.80794 2.51258 18.91747 -0.007288 0.003866 -0.000662 6.66036 6.92620 12.19902 0.017534 -0.009491 0.004166 4.41317 7.46288 18.91747 -0.007288 0.003866 -0.000662 3.05512 1.97591 12.19902 0.017534 -0.009491 0.004166 3.10968 8.75529 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0.008654 0.30255 7.10968 15.32898 -0.006823 -0.005721 -0.009723 0.67825 2.41303 14.53355 -0.011672 -0.015273 -0.002229 3.90779 2.15938 15.32898 -0.006823 -0.005721 -0.009723 4.28348 7.36333 14.53355 -0.011672 -0.015273 -0.002229 0.96870 1.22538 19.92997 -0.005313 0.010811 0.001749 0.97130 6.97315 21.56352 -0.004094 0.001617 0.003111 4.57394 6.17568 19.92997 -0.005313 0.010811 0.001749 4.57654 2.02286 21.56352 -0.004094 0.001617 0.003111 1.91424 0.07417 20.53835 -0.013032 0.016442 0.012435 1.87514 8.20051 21.56269 0.006112 0.007510 -0.007286 5.51948 5.02446 20.53835 -0.013032 0.016442 0.012435 5.48037 3.25021 21.56269 0.006112 0.007510 -0.007286 0.75849 5.02968 20.45127 0.006665 0.005326 0.009601 0.79056 3.29519 21.54234 0.001221 0.006041 -0.000115 4.36372 0.07938 20.45127 0.006665 0.005326 0.009601 4.39580 8.24548 21.54234 0.001221 0.006041 -0.000115 1.75153 6.14679 19.82758 0.004799 0.002517 0.007817 1.65631 2.04919 21.74138 0.004065 -0.001683 -0.003143 5.35676 1.19649 19.82758 0.004799 0.002517 0.007817 5.26154 6.99949 21.74138 0.004065 -0.001683 -0.003143 2.47718 6.07551 23.09966 -0.001400 0.014517 0.008337 2.36427 3.18265 18.93547 0.028556 0.005272 0.023462 6.08242 1.12522 23.09966 -0.001400 0.014517 0.008337 5.96950 8.13294 18.93547 0.028556 0.005272 0.023462 6.18229 9.61947 23.76329 0.001555 -0.002128 0.003715 0.37525 8.10549 18.85997 -0.024094 0.005940 0.025913 2.57706 4.66917 23.76329 0.001555 -0.002128 0.003715 3.98049 3.15519 18.85997 -0.024094 0.005940 0.025913 ----------------------------------------------------------------------------------- total drift: -0.000498 -0.006528 -0.011408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3532412909 eV energy without entropy= -505.3532412909 energy(sigma->0) = -505.35324129 d Force = 0.2235598E-03[-0.200E-04, 0.467E-03] d Energy = 0.2514251E-03-0.279E-04 d Force = 0.1262323E+02[ 0.126E+02, 0.126E+02] d Ewald = 0.1262323E+02 0.810E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5991195E-03 (-0.1482099E-01) number of electron 320.0000017 magnetization augmentation part 24.2981855 magnetization free energy = -0.499914038631E+03 energy without entropy= -0.499914038631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2733339E-03 (-0.3153566E-03) number of electron 320.0000017 magnetization augmentation part 24.2990737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9973 0.9973 free energy = -0.499914311965E+03 energy without entropy= -0.499914311965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1761808E-04 (-0.7925291E-05) number of electron 320.0000017 magnetization augmentation part 24.2983154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 1.0143 1.8099 free energy = -0.499914294347E+03 energy without entropy= -0.499914294347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1102402E-05 (-0.3933248E-05) number of electron 320.0000017 magnetization augmentation part 24.2983154 magnetization free energy = -0.499914293244E+03 energy without entropy= -0.499914293244E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6655 2 -41.6655 3 -44.3809 4 -44.3809 5 -99.7876 6 -96.7254 7 -99.7876 8 -96.7254 9 -79.4943 10 -76.2113 11 -79.4943 12 -76.2113 13 -79.8773 14 -76.2425 15 -79.8773 16 -76.2425 17 -79.1427 18 -76.7658 19 -79.1427 20 -76.7658 21 -79.5138 22 -76.5312 23 -79.5138 24 -76.5312 25 -78.5497 26 -76.9524 27 -78.5497 28 -76.9524 29 -78.0738 30 -77.0055 31 -78.0738 32 -77.0055 33 -77.8618 34 -77.3651 35 -77.8618 36 -77.3651 37 -80.4428 38 -80.4300 39 -80.4428 40 -80.4300 41 -80.4997 42 -80.3395 43 -80.4997 44 -80.3395 45 -81.2367 46 -79.6301 47 -81.2367 48 -79.6301 49 -42.4801 50 -39.9249 51 -42.4801 52 -39.9249 53 -42.1871 54 -39.9159 55 -42.1871 56 -39.9159 57 -41.0913 58 -40.3646 59 -41.0913 60 -40.3646 61 -42.1066 62 -40.3085 63 -42.1066 64 -40.3085 65 -41.8298 66 -40.2037 67 -41.8298 68 -40.2037 69 -40.6605 70 -40.9010 71 -40.6605 72 -40.9010 73 -43.3693 74 -43.9124 75 -43.3693 76 -43.9124 77 -43.7645 78 -43.8003 79 -43.7645 80 -43.8003 81 -43.9109 82 -43.7423 83 -43.9109 84 -43.7423 85 -43.3046 86 -43.8190 87 -43.3046 88 -43.8190 89 -45.0062 90 -42.9601 91 -45.0062 92 -42.9601 93 -45.0545 94 -43.0285 95 -45.0545 96 -43.0285 E-fermi : -2.3330 XC(G=0): -4.2079 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4.5879 0.00000 199 4.6503 0.00000 200 4.8422 0.00000 201 4.9450 0.00000 202 5.0636 0.00000 203 5.0645 0.00000 204 5.1331 0.00000 205 5.1505 0.00000 206 5.2669 0.00000 207 5.3192 0.00000 208 5.3453 0.00000 209 5.4322 0.00000 210 5.4819 0.00000 211 5.5473 0.00000 212 5.5716 0.00000 213 5.5895 0.00000 214 5.6547 0.00000 215 5.7105 0.00000 216 5.7889 0.00000 217 5.8731 0.00000 218 5.8993 0.00000 219 5.9441 0.00000 220 5.9748 0.00000 221 6.0202 0.00000 222 6.0471 0.00000 223 6.1243 0.00000 224 6.1299 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2211 2.00000 2 -28.2116 2.00000 3 -25.9496 2.00000 4 -25.9422 2.00000 5 -25.4252 2.00000 6 -25.3852 2.00000 7 -25.2197 2.00000 8 -25.1848 2.00000 9 -25.1756 2.00000 10 -25.1634 2.00000 11 -25.1095 2.00000 12 -24.9934 2.00000 13 -24.7981 2.00000 14 -24.7754 2.00000 15 -24.4080 2.00000 16 -24.3965 2.00000 17 -24.1528 2.00000 18 -24.1369 2.00000 19 -23.9242 2.00000 20 -23.9038 2.00000 21 -23.7943 2.00000 22 -23.7280 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2.00000 73 -10.0193 2.00000 74 -9.9917 2.00000 75 -9.9007 2.00000 76 -9.8808 2.00000 77 -9.8534 2.00000 78 -9.7887 2.00000 79 -9.7745 2.00000 80 -9.6639 2.00000 81 -9.6539 2.00000 82 -9.6419 2.00000 83 -9.4180 2.00000 84 -9.3345 2.00000 85 -9.3120 2.00000 86 -9.2319 2.00000 87 -8.6435 2.00000 88 -8.5502 2.00000 89 -8.4729 2.00000 90 -8.4633 2.00000 91 -8.3726 2.00000 92 -8.3588 2.00000 93 -8.2750 2.00000 94 -8.1095 2.00000 95 -8.0667 2.00000 96 -8.0019 2.00000 97 -7.9978 2.00000 98 -7.9311 2.00000 99 -7.8448 2.00000 100 -7.8378 2.00000 101 -7.7877 2.00000 102 -7.7533 2.00000 103 -7.7340 2.00000 104 -7.7304 2.00000 105 -7.7013 2.00000 106 -7.6663 2.00000 107 -7.6433 2.00000 108 -7.5734 2.00000 109 -7.4967 2.00000 110 -7.4621 2.00000 111 -7.4118 2.00000 112 -7.3895 2.00000 113 -7.3266 2.00000 114 -7.2942 2.00000 115 -7.2505 2.00000 116 -7.2414 2.00000 117 -7.1626 2.00000 118 -7.1315 2.00000 119 -7.0108 2.00000 120 -6.9025 2.00000 121 -6.6189 2.00000 122 -6.6117 2.00000 123 -6.5636 2.00000 124 -6.4718 2.00000 125 -6.4638 2.00000 126 -6.3865 2.00000 127 -6.1133 2.00000 128 -6.0627 2.00000 129 -5.9586 2.00000 130 -5.9067 2.00000 131 -5.8470 2.00000 132 -5.8225 2.00000 133 -5.5329 2.00000 134 -5.4727 2.00000 135 -5.3608 2.00000 136 -5.2442 2.00000 137 -5.2398 2.00000 138 -5.1427 2.00000 139 -5.0357 2.00000 140 -4.9649 2.00000 141 -4.8664 2.00000 142 -4.8029 2.00000 143 -4.7387 2.00000 144 -4.6820 2.00000 145 -4.5483 2.00000 146 -4.5005 2.00000 147 -4.4665 2.00000 148 -4.4307 2.00000 149 -4.3723 2.00000 150 -4.3385 2.00000 151 -4.1762 2.00000 152 -4.1748 2.00000 153 -3.8414 2.00000 154 -3.7997 2.00000 155 -2.9748 2.00000 156 -2.9665 2.00000 157 -2.9213 2.00000 158 -2.8786 2.00000 159 -2.6277 2.00000 160 -2.6217 2.00000 161 -0.7308 0.00000 162 0.0239 0.00000 163 0.7215 0.00000 164 0.9625 0.00000 165 1.0795 0.00000 166 1.6337 0.00000 167 1.7650 0.00000 168 1.9817 0.00000 169 2.0721 0.00000 170 2.2875 0.00000 171 2.4949 0.00000 172 2.5946 0.00000 173 2.6861 0.00000 174 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----------------------------------------------------------------------------------- total drift: 0.002256 0.001758 0.007032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3538081055 eV energy without entropy= -505.3538081055 energy(sigma->0) = -505.35380811 d Force = 0.5271648E-03[ 0.273E-03, 0.782E-03] d Energy = 0.5668146E-03-0.396E-04 d Force = 0.1254654E+02[ 0.125E+02, 0.125E+02] d Ewald = 0.1254654E+02-0.177E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000567 1 .order -0.000527 -0.000782 -0.000273 (g-gl).g = 0.268E-02 g.g = 0.252E-02 gl.gl = 0.302E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.688E-04 gamma = 0.88558 trial = 0.31736 opt step = 0.48727 (harmonic = 0.48727) maximal distance =0.00221152 next E = -505.353841 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1809875E-03 (-0.4260316E-02) number of electron 320.0000017 magnetization augmentation part 24.2981347 magnetization free energy = -0.499914475334E+03 energy without entropy= -0.499914475334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7854609E-04 (-0.9109960E-04) number of electron 320.0000017 magnetization augmentation part 24.2986209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 1.0077 free energy = -0.499914553880E+03 energy without entropy= -0.499914553880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4964808E-05 (-0.2279933E-05) number of electron 320.0000017 magnetization augmentation part 24.2986209 magnetization free energy = -0.499914548915E+03 energy without entropy= -0.499914548915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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----------------------------------------------------------------------------------- 7.11303 9.67899 15.15379 0.017787 0.001653 -0.010482 3.50779 4.72870 15.15379 0.017787 0.001653 -0.010482 6.75819 9.20477 21.22588 0.007351 -0.005750 -0.018905 3.15295 4.25447 21.22588 0.007351 -0.005750 -0.018905 3.16367 8.25160 19.03103 0.004378 0.024448 0.016586 4.16579 1.26443 12.83022 0.001289 -0.012808 0.022946 6.76891 3.30131 19.03103 0.004378 0.024448 0.016586 0.56055 6.21472 12.83022 0.001289 -0.012808 0.022946 0.80837 2.51303 18.91706 -0.012794 0.008863 0.001049 6.65974 6.92633 12.19815 0.016185 -0.009573 0.003590 4.41361 7.46333 18.91706 -0.012794 0.008863 0.001049 3.05451 1.97603 12.19815 0.016185 -0.009573 0.003590 3.10986 8.75630 20.52639 -0.004681 -0.012416 -0.027304 4.46646 -0.02594 12.20785 -0.009817 0.019742 0.004206 6.71509 3.80600 20.52639 -0.004681 -0.012416 -0.027304 0.86123 4.92435 12.20785 -0.009817 0.019742 0.004206 3.14567 9.44187 18.20542 0.000186 -0.027385 0.017518 3.74143 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0.97220 6.97374 21.56484 -0.007001 -0.006700 -0.001991 4.57347 6.17648 19.92962 -0.001367 0.003451 0.010271 4.57743 2.02345 21.56484 -0.007001 -0.006700 -0.001991 1.91372 0.07544 20.53807 0.011237 0.001055 0.005889 1.87575 8.20141 21.56244 -0.008887 0.002556 -0.000028 5.51896 5.02573 20.53807 0.011237 0.001055 0.005889 5.48098 3.25111 21.56244 -0.008887 0.002556 -0.000028 0.75961 5.03038 20.45153 -0.014019 -0.005782 0.005169 0.79026 3.29620 21.54310 0.009289 0.004305 0.003971 4.36484 0.08008 20.45153 -0.014019 -0.005782 0.005169 4.39549 8.24650 21.54310 0.009289 0.004305 0.003971 1.75306 6.14701 19.82821 0.000603 0.001518 0.013325 1.65526 2.04968 21.74138 0.007199 -0.004329 -0.002973 5.35829 1.19671 19.82821 0.000603 0.001518 0.013325 5.26049 6.99997 21.74138 0.007199 -0.004329 -0.002973 2.47785 6.07655 23.10170 0.022145 -0.020021 0.006776 2.36487 3.18309 18.93673 0.000452 -0.007307 0.000793 6.08309 1.12626 23.10170 0.022145 -0.020021 0.006776 5.97010 8.13338 18.93673 0.000452 -0.007307 0.000793 6.18331 9.61924 23.76346 0.004260 -0.000317 0.001630 0.37502 8.10446 18.86218 0.011108 -0.008087 -0.003852 2.57808 4.66894 23.76346 0.004260 -0.000317 0.001630 3.98026 3.15417 18.86218 0.011108 -0.008087 -0.003852 ----------------------------------------------------------------------------------- total drift: 0.002284 0.000114 -0.000607 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3539095764 eV energy without entropy= -505.3539095764 energy(sigma->0) = -505.35390958 d Force = 0.8855375E-04[ 0.312E-04, 0.146E-03] d Energy = 0.1014709E-03-0.129E-04 d Force = 0.6716885E+01[ 0.672E+01, 0.672E+01] d Ewald = 0.6716885E+01-0.133E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6310027E-03 (-0.1248399E-01) number of electron 320.0000018 magnetization augmentation part 24.2994167 magnetization free energy = -0.499915184883E+03 energy without entropy= -0.499915184883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2276654E-03 (-0.2572410E-03) number of electron 320.0000018 magnetization augmentation part 24.2989238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.499915412548E+03 energy without entropy= -0.499915412548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1787688E-04 (-0.5066214E-05) number of electron 320.0000018 magnetization augmentation part 24.2992054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 1.0044 2.0038 free energy = -0.499915394672E+03 energy without entropy= -0.499915394672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) 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0.479E+02 -.243E+03 -.385E+02 -.531E+02 0.249E+03 0.354E+01 0.525E+01 -.554E+01 -.120E-03 0.102E-03 -.251E-03 -.340E+02 0.192E+02 -.380E+01 0.404E+02 -.216E+02 -.459E+00 -.633E+01 0.237E+01 0.423E+01 -.797E-03 0.473E-03 0.928E-03 ----------------------------------------------------------------------------------------------- -.609E+02 -.423E+01 0.195E+03 -.178E-12 -.423E-12 -.330E-12 0.609E+02 0.421E+01 -.195E+03 0.610E-02 0.195E-01 0.987E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11351 9.67868 15.15343 0.011688 0.001650 -0.007054 3.50828 4.72838 15.15343 0.011688 0.001650 -0.007054 6.75828 9.20492 21.22589 0.007659 -0.003796 -0.013495 3.15304 4.25462 21.22589 0.007659 -0.003796 -0.013495 3.16391 8.25214 19.03142 -0.003552 0.010755 0.000355 4.16553 1.26440 12.83018 -0.002511 -0.015929 -0.000064 6.76915 3.30184 19.03142 -0.003552 0.010755 0.000355 0.56030 6.21469 12.83018 -0.002511 -0.015929 -0.000064 0.80836 2.51339 18.91688 -0.007371 0.009405 0.003524 6.65972 6.92622 12.19781 0.007367 -0.004910 0.007143 4.41359 7.46369 18.91688 -0.007371 0.009405 0.003524 3.05449 1.97593 12.19781 0.007367 -0.004910 0.007143 3.10987 8.75656 20.52600 -0.000226 -0.004056 -0.009066 4.46604 -0.02599 12.20783 -0.008444 0.017510 0.004948 6.71510 3.80627 20.52600 -0.000226 -0.004056 -0.009066 0.86081 4.92431 12.20783 -0.008444 0.017510 0.004948 3.14513 9.44187 18.20546 0.007150 -0.015369 0.012896 3.74138 0.96140 14.31215 0.000037 0.006956 -0.012888 6.75037 4.49157 18.20546 0.007150 -0.015369 0.012896 0.13615 5.91170 14.31215 0.000037 0.006956 -0.012888 1.99769 7.35757 18.82229 0.014094 0.019460 0.000442 5.37640 2.14348 12.90853 -0.003132 -0.003797 -0.010586 5.60293 2.40728 18.82229 0.014094 0.019460 0.000442 1.77116 7.09377 12.90853 -0.003132 -0.003797 -0.010586 1.00656 0.53711 16.80640 -0.015912 -0.010290 -0.008835 5.76961 8.55107 13.99475 0.004230 -0.009778 0.007340 4.61179 5.48741 16.80640 -0.015912 -0.010290 -0.008835 2.16437 3.60077 13.99475 0.004230 -0.009778 0.007340 1.75863 5.00127 16.25533 0.003811 0.022286 0.012094 5.03500 4.59562 13.88995 -0.007493 0.002979 0.017654 5.36386 0.05098 16.25533 0.003811 0.022286 0.012094 1.42977 9.54591 13.88995 -0.007493 0.002979 0.017654 0.59230 7.81730 16.00728 0.006190 -0.004353 -0.003792 7.06715 1.92568 14.80826 -0.004136 -0.007078 0.000299 4.19754 2.86700 16.00728 0.006190 -0.004353 -0.003792 3.46191 6.87598 14.80826 -0.004136 -0.007078 0.000299 1.10585 0.63029 20.73380 -0.014303 0.003405 -0.000532 1.03146 7.87319 21.98639 0.007548 0.003238 -0.002730 4.71109 5.58058 20.73380 -0.014303 0.003405 -0.000532 4.63669 2.92289 21.98639 0.007548 0.003238 -0.002730 1.57707 5.56501 20.64225 0.009032 -0.005503 0.002244 1.63969 3.01103 21.98362 -0.005267 -0.001947 0.004428 5.18230 0.61471 20.64225 0.009032 -0.005503 0.002244 5.24492 7.96132 21.98362 -0.005267 -0.001947 0.004428 3.01037 5.25808 23.11920 -0.003003 -0.003873 0.008895 3.20244 3.45347 19.38909 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-0.005059 0.000462 0.006793 4.39551 8.24705 21.54353 0.004729 0.004592 0.002016 1.75379 6.14714 19.82873 0.001007 0.005910 0.008210 1.65488 2.04983 21.74134 0.006145 0.001504 -0.001682 5.35902 1.19684 19.82873 0.001007 0.005910 0.008210 5.26012 7.00013 21.74134 0.006145 0.001504 -0.001682 2.47855 6.07670 23.10277 0.005896 0.004341 0.006513 2.36516 3.18317 18.93734 -0.008685 -0.009714 -0.003584 6.08378 1.12641 23.10277 0.005896 0.004341 0.006513 5.97039 8.13347 18.93734 -0.008685 -0.009714 -0.003584 6.18387 9.61912 23.76357 0.007665 0.006036 -0.003355 0.37510 8.10384 18.86316 0.009112 -0.005272 -0.000900 2.57863 4.66883 23.76357 0.007665 0.006036 -0.003355 3.98034 3.15355 18.86316 0.009112 -0.005272 -0.000900 ----------------------------------------------------------------------------------- total drift: 0.007579 -0.002055 0.013000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3544470542 eV energy without entropy= -505.3544470542 energy(sigma->0) = -505.35444705 d Force = 0.5146782E-03[ 0.312E-03, 0.718E-03] d Energy = 0.5374778E-03-0.228E-04 d Force = 0.7998487E+01[ 0.800E+01, 0.800E+01] d Ewald = 0.7998487E+01 0.490E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000537 1 .order -0.000515 -0.000718 -0.000312 (g-gl).g = 0.165E-02 g.g = 0.192E-02 gl.gl = 0.252E-02 g(Force) = 0.192E-02 g(Stress)= 0.000E+00 ortho = 0.183E-03 gamma = 0.65403 trial = 0.35134 opt step = 0.62131 (harmonic = 0.62131) maximal distance =0.00199107 next E = -505.354544 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2625499E-03 (-0.7437275E-02) number of electron 320.0000019 magnetization augmentation part 24.3003578 magnetization free energy = -0.499915657221E+03 energy without entropy= -0.499915657221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1400942E-03 (-0.1571417E-03) number of electron 320.0000019 magnetization augmentation part 24.2999021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 0.9438 free energy = -0.499915797316E+03 energy without entropy= -0.499915797316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1085267E-04 (-0.2780124E-05) number of electron 320.0000019 magnetization augmentation part 24.3000817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5217 0.9941 2.0493 free energy = -0.499915786463E+03 energy without entropy= -0.499915786463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3157875E-05 (-0.3018857E-05) number of electron 320.0000019 magnetization augmentation part 24.3000817 magnetization free energy = -0.499915783305E+03 energy without entropy= -0.499915783305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6649 2 -41.6649 3 -44.3858 4 -44.3858 5 -99.7866 6 -96.7197 7 -99.7866 8 -96.7197 9 -79.4952 10 -76.2047 11 -79.4952 12 -76.2047 13 -79.8850 14 -76.2339 15 -79.8850 16 -76.2339 17 -79.1408 18 -76.7688 19 -79.1408 20 -76.7688 21 -79.5086 22 -76.5288 23 -79.5086 24 -76.5288 25 -78.5472 26 -76.9513 27 -78.5472 28 -76.9513 29 -78.0716 30 -77.0093 31 -78.0716 32 -77.0093 33 -77.8589 34 -77.3735 35 -77.8589 36 -77.3735 37 -80.4483 38 -80.4343 39 -80.4483 40 -80.4343 41 -80.5053 42 -80.3447 43 -80.5053 44 -80.3447 45 -81.2399 46 -79.6353 47 -81.2399 48 -79.6353 49 -42.4765 50 -39.9227 51 -42.4765 52 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-.606E-03 0.406E-03 0.904E-03 ----------------------------------------------------------------------------------------------- -.609E+02 -.417E+01 0.195E+03 -.355E-13 -.433E-12 -.167E-11 0.609E+02 0.415E+01 -.195E+03 0.314E-02 0.167E-01 0.103E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11388 9.67844 15.15315 0.006929 0.001666 -0.004613 3.50865 4.72814 15.15315 0.006929 0.001666 -0.004613 6.75835 9.20503 21.22590 0.007906 -0.002310 -0.009489 3.15311 4.25474 21.22590 0.007906 -0.002310 -0.009489 3.16409 8.25255 19.03172 -0.009890 -0.000869 -0.012517 4.16533 1.26438 12.83015 -0.005366 -0.017703 -0.018480 6.76933 3.30226 19.03172 -0.009890 -0.000869 -0.012517 0.56010 6.21467 12.83015 -0.005366 -0.017703 -0.018480 0.80835 2.51367 18.91674 -0.002591 0.010114 0.005314 6.65971 6.92614 12.19754 0.000938 -0.001945 0.008654 4.41358 7.46397 18.91674 -0.002591 0.010114 0.005314 3.05448 1.97585 12.19754 0.000938 -0.001945 0.008654 3.10987 8.75676 20.52571 0.003166 0.002726 0.004704 4.46572 -0.02602 12.20782 -0.008306 0.014986 0.005255 6.71511 3.80647 20.52571 0.003166 0.002726 0.004704 0.86048 4.92428 12.20782 -0.008306 0.014986 0.005255 3.14472 9.44187 18.20549 0.011331 -0.005510 0.009269 3.74135 0.96152 14.31173 -0.003310 0.005538 -0.000789 6.74995 4.49157 18.20549 0.011331 -0.005510 0.009269 0.13611 5.91182 14.31173 -0.003310 0.005538 -0.000789 1.99802 7.35788 18.82263 0.008092 0.014693 0.001875 5.37597 2.14344 12.90781 0.006272 -0.000864 -0.004991 5.60325 2.40758 18.82263 0.008092 0.014693 0.001875 1.77073 7.09373 12.90781 0.006272 -0.000864 -0.004991 1.00679 0.53685 16.80614 -0.006438 -0.005147 -0.006260 5.76932 8.55146 13.99462 0.011929 -0.018373 0.010367 4.61203 5.48715 16.80614 -0.006438 -0.005147 -0.006260 2.16408 3.60117 13.99462 0.011929 -0.018373 0.010367 1.75845 5.00104 16.25497 0.008153 0.034052 0.026813 5.03510 4.59488 13.88974 -0.003956 0.026061 0.033045 5.36369 0.05074 16.25497 0.008153 0.034052 0.026813 1.42987 9.54518 13.88974 -0.003956 0.026061 0.033045 0.59210 7.81705 16.00719 0.019202 -0.008896 -0.012415 7.06647 1.92517 14.80789 0.004424 -0.009134 0.008126 4.19734 2.86676 16.00719 0.019202 -0.008896 -0.012415 3.46123 6.87546 14.80789 0.004424 -0.009134 0.008126 1.10567 0.63066 20.73365 -0.010754 -0.000999 0.004517 1.03184 7.87365 21.98655 0.001096 -0.005193 -0.003463 4.71091 5.58095 20.73365 -0.010754 -0.000999 0.004517 4.63708 2.92336 21.98655 0.001096 -0.005193 -0.003463 1.57751 5.56519 20.64256 -0.000126 -0.012490 0.004131 1.63945 3.01119 21.98394 -0.000023 -0.006074 0.005182 5.18275 0.61489 20.64256 -0.000126 -0.012490 0.004131 5.24468 7.96148 21.98394 -0.000023 -0.006074 0.005182 3.01072 5.25865 23.11963 0.007056 -0.029108 0.011981 3.20242 3.45359 19.38961 0.015739 0.011378 0.025832 6.61596 0.30836 23.11963 0.007056 -0.029108 0.011981 6.80766 8.40388 19.38961 0.015739 0.011378 0.025832 1.12348 1.49999 16.74794 0.002319 -0.012268 0.002778 6.17256 7.89767 13.32698 -0.003717 0.000789 -0.000158 4.72871 6.45029 16.74794 0.002319 -0.012268 0.002778 2.56732 2.94737 13.32698 -0.003717 0.000789 -0.000158 1.82546 0.16597 17.20032 -0.000971 0.005034 -0.011408 5.22017 9.09525 13.33027 -0.007459 0.008665 -0.007138 5.43069 5.11627 17.20032 -0.000971 0.005034 -0.011408 1.61493 4.14496 13.33027 -0.007459 0.008665 -0.007138 1.08448 5.18185 15.52932 -0.017709 0.002150 -0.008497 5.89277 5.08433 14.00848 -0.000326 -0.005186 -0.003878 4.68972 0.23156 15.52932 -0.017709 0.002150 -0.008497 2.28753 0.13403 14.00848 -0.000326 -0.005186 -0.003878 1.71779 5.79415 16.82002 -0.000715 -0.036537 -0.018430 5.19196 3.78434 13.33721 0.005690 -0.029237 -0.026904 5.32302 0.84385 16.82002 -0.000715 -0.036537 -0.018430 1.58672 8.73463 13.33721 0.005690 -0.029237 -0.026904 1.55221 7.87955 15.81301 -0.018633 -0.002215 -0.003193 6.43372 2.02176 14.01287 -0.018105 -0.004292 -0.019100 5.15744 2.92926 15.81301 -0.018633 -0.002215 -0.003193 2.82849 6.97206 14.01287 -0.018105 -0.004292 -0.019100 0.30100 7.10819 15.32759 -0.002082 0.006044 0.003060 0.67627 2.40875 14.53272 -0.007085 -0.003800 -0.009736 3.90624 2.15789 15.32759 -0.002082 0.006044 0.003060 4.28150 7.35904 14.53272 -0.007085 -0.003800 -0.009736 0.96781 1.22696 19.92963 -0.002016 0.009634 -0.000948 0.97273 6.97404 21.56588 -0.003254 0.010501 0.004261 4.57304 6.17725 19.92963 -0.002016 0.009634 -0.000948 4.57797 2.02374 21.56588 -0.003254 0.010501 0.004261 1.91362 0.07653 20.53801 0.005801 0.004611 0.004355 1.87599 8.20223 21.56223 0.000645 0.004510 -0.004227 5.51886 5.02683 20.53801 0.005801 0.004611 0.004355 5.48123 3.25194 21.56223 0.000645 0.004510 -0.004227 0.76012 5.03078 20.45190 0.002132 0.005322 0.008223 0.79028 3.29718 21.54386 0.001362 0.004776 0.000684 4.36536 0.08049 20.45190 0.002132 0.005322 0.008223 4.39552 8.24747 21.54386 0.001362 0.004776 0.000684 1.75435 6.14724 19.82913 0.001516 0.009341 0.004409 1.65460 2.04995 21.74130 0.005398 0.005967 -0.000553 5.35959 1.19694 19.82913 0.001516 0.009341 0.004409 5.25983 7.00025 21.74130 0.005398 0.005967 -0.000553 2.47908 6.07682 23.10360 -0.006615 0.023094 0.006412 2.36538 3.18324 18.93781 -0.015594 -0.011473 -0.006661 6.08431 1.12652 23.10360 -0.006615 0.023094 0.006412 5.97062 8.13353 18.93781 -0.015594 -0.011473 -0.006661 6.18429 9.61904 23.76366 0.010336 0.011005 -0.007016 0.37517 8.10337 18.86391 0.007608 -0.003032 0.001614 2.57906 4.66874 23.76366 0.010336 0.011005 -0.007016 3.98040 3.15307 18.86391 0.007608 -0.003032 0.001614 ----------------------------------------------------------------------------------- total drift: 0.006445 -0.000946 0.010374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3546077759 eV energy without entropy= -505.3546077759 energy(sigma->0) = -505.35460778 d Force = 0.1339829E-03[ 0.284E-04, 0.240E-03] d Energy = 0.1607217E-03-0.267E-04 d Force = 0.6145484E+01[ 0.615E+01, 0.615E+01] d Ewald = 0.6145484E+01-0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4708413E-03 (-0.1495224E-01) number of electron 320.0000020 magnetization augmentation part 24.3020787 magnetization free energy = -0.499916257304E+03 energy without entropy= -0.499916257304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2826027E-03 (-0.3235665E-03) number of electron 320.0000020 magnetization augmentation part 24.3011047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 1.0168 free energy = -0.499916539907E+03 energy without entropy= -0.499916539907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1883272E-04 (-0.7082814E-05) number of electron 320.0000020 magnetization augmentation part 24.3015392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 1.0115 2.0753 free energy = -0.499916521074E+03 energy without entropy= -0.499916521074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1290799E-05 (-0.4400136E-05) number of electron 320.0000020 magnetization augmentation part 24.3015392 magnetization free energy = -0.499916519783E+03 energy without entropy= -0.499916519783E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6637 2 -41.6637 3 -44.3849 4 -44.3849 5 -99.7851 6 -96.7201 7 -99.7851 8 -96.7201 9 -79.4940 10 -76.2032 11 -79.4940 12 -76.2032 13 -79.8854 14 -76.2393 15 -79.8854 16 -76.2393 17 -79.1410 18 -76.7709 19 -79.1410 20 -76.7709 21 -79.5085 22 -76.5282 23 -79.5085 24 -76.5282 25 -78.5464 26 -76.9519 27 -78.5464 28 -76.9519 29 -78.0700 30 -77.0101 31 -78.0700 32 -77.0101 33 -77.8579 34 -77.3745 35 -77.8579 36 -77.3745 37 -80.4484 38 -80.4352 39 -80.4484 40 -80.4352 41 -80.5061 42 -80.3445 43 -80.5061 44 -80.3445 45 -81.2384 46 -79.6359 47 -81.2384 48 -79.6359 49 -42.4750 50 -39.9242 51 -42.4750 52 -39.9242 53 -42.1763 54 -39.9162 55 -42.1763 56 -39.9162 57 -41.0927 58 -40.3701 59 -41.0927 60 -40.3701 61 -42.1030 62 -40.3150 63 -42.1030 64 -40.3150 65 -41.8213 66 -40.2156 67 -41.8213 68 -40.2156 69 -40.6518 70 -40.9129 71 -40.6518 72 -40.9129 73 -43.3751 74 -43.9156 75 -43.3751 76 -43.9156 77 -43.7719 78 -43.8093 79 -43.7719 80 -43.8093 81 -43.9156 82 -43.7532 83 -43.9156 84 -43.7532 85 -43.3094 86 -43.8204 87 -43.3094 88 -43.8204 89 -45.0141 90 -42.9654 91 -45.0141 92 -42.9654 93 -45.0586 94 -43.0294 95 -45.0586 96 -43.0294 E-fermi : -2.3363 XC(G=0): -4.2074 alpha+bet : -3.1374 Fermi energy: -2.3363428889 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2386 2.00000 2 -28.2198 2.00000 3 -25.9581 2.00000 4 -25.9434 2.00000 5 -25.4456 2.00000 6 -25.3614 2.00000 7 -25.2442 2.00000 8 -25.1891 2.00000 9 -25.1723 2.00000 10 -25.1653 2.00000 11 -25.1648 2.00000 12 -24.9317 2.00000 13 -24.8085 2.00000 14 -24.7625 2.00000 15 -24.3548 2.00000 16 -24.3501 2.00000 17 -24.1067 2.00000 18 -24.0749 2.00000 19 -24.0595 2.00000 20 -24.0464 2.00000 21 -23.8287 2.00000 22 -23.7327 2.00000 23 -23.2742 2.00000 24 -23.2537 2.00000 25 -22.8452 2.00000 26 -22.8270 2.00000 27 -22.5242 2.00000 28 -22.4881 2.00000 29 -22.0186 2.00000 30 -22.0019 2.00000 31 -21.7862 2.00000 32 -21.7304 2.00000 33 -21.6281 2.00000 34 -21.5700 2.00000 35 -21.1381 2.00000 36 -20.9649 2.00000 37 -20.9107 2.00000 38 -20.7965 2.00000 39 -20.7575 2.00000 40 -20.6986 2.00000 41 -14.5320 2.00000 42 -14.1688 2.00000 43 -13.7712 2.00000 44 -13.7333 2.00000 45 -13.5776 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288598 Edisp (eV): -5.43854 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 80811.03899 81268.96800-87884.19466 -490.40537 151.64878 600.47243 Hartree 85566.89176 85935.42001-80053.03235 -338.70336 80.73335 342.56440 E(xc) -1471.39393 -1470.92005 -1474.34463 -0.57241 0.13926 1.82209 Local ************************163576.24243 818.78063 -212.80564 -898.57723 n-local -841.65772 -836.57739 -859.02626 -2.76414 -2.42542 2.61630 augment 207.76007 208.52408 219.70997 0.43642 -1.40723 -2.62383 Kinetic 6078.97272 6081.12523 6266.28748 9.43420 -15.16889 -45.90542 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81229 -6.85399 -5.86640 0.15064 -0.11891 0.15823 ------------------------------------------------------------------------------------- Total 5.63103 4.20780 -1.48577 -3.64339 0.59529 0.52698 in kB 4.86072 3.63219 -1.28252 -3.14498 0.51386 0.45489 external pressure = 2.40 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 ----------------------------------------------------------------------------------------------- 0.123E+01 -.434E+01 0.151E+03 -.520E+00 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0.349E+02 0.480E+02 -.243E+03 -.385E+02 -.532E+02 0.249E+03 0.354E+01 0.527E+01 -.554E+01 0.207E-04 -.319E-04 -.783E-04 -.339E+02 0.193E+02 -.388E+01 0.402E+02 -.217E+02 -.353E+00 -.631E+01 0.238E+01 0.422E+01 -.419E-03 0.451E-03 0.648E-03 0.349E+02 0.480E+02 -.243E+03 -.385E+02 -.532E+02 0.249E+03 0.354E+01 0.527E+01 -.554E+01 0.207E-04 -.319E-04 -.783E-04 -.339E+02 0.193E+02 -.388E+01 0.402E+02 -.217E+02 -.353E+00 -.631E+01 0.238E+01 0.422E+01 -.419E-03 0.451E-03 0.648E-03 ----------------------------------------------------------------------------------------------- -.611E+02 -.424E+01 0.195E+03 0.497E-12 0.128E-12 0.186E-11 0.611E+02 0.422E+01 -.195E+03 0.929E-02 0.172E-01 -.139E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11451 9.67815 15.15269 -0.003543 0.002777 0.003220 3.50928 4.72785 15.15269 -0.003543 0.002777 0.003220 6.75860 9.20514 21.22573 0.006278 0.000741 0.001388 3.15336 4.25485 21.22573 0.006278 0.000741 0.001388 3.16415 8.25309 19.03188 0.000091 -0.010425 -0.005334 4.16496 1.26401 12.82975 -0.008054 0.019355 -0.009006 6.76938 3.30279 19.03188 0.000091 -0.010425 -0.005334 0.55973 6.21430 12.82975 -0.008054 0.019355 -0.009006 0.80828 2.51424 18.91666 0.007805 0.005719 0.005230 6.65971 6.92600 12.19735 -0.012002 0.003571 0.001689 4.41352 7.46454 18.91666 0.007805 0.005719 0.005230 3.05448 1.97570 12.19735 -0.012002 0.003571 0.001689 3.10994 8.75709 20.52540 0.004592 0.009909 0.018476 4.46512 -0.02577 12.20790 0.001680 -0.022428 -0.010915 6.71518 3.80680 20.52540 0.004592 0.009909 0.018476 0.85989 4.92453 12.20790 0.001680 -0.022428 -0.010915 3.14438 9.44176 18.20571 0.013983 0.021328 -0.008285 3.74124 0.96179 14.31114 -0.003137 -0.001062 0.009987 6.74962 4.49147 18.20571 0.013983 0.021328 -0.008285 0.13600 5.91209 14.31114 -0.003137 -0.001062 0.009987 1.99861 7.35858 18.82312 -0.015800 -0.005726 -0.000486 5.37552 2.14336 12.90674 0.014044 0.000316 0.002207 5.60385 2.40828 18.82312 -0.015800 -0.005726 -0.000486 1.77028 7.09366 12.90674 0.014044 0.000316 0.002207 1.00698 0.53640 16.80568 0.008822 -0.002418 0.001204 5.76915 8.55164 13.99464 0.004100 -0.008552 0.000031 4.61222 5.48669 16.80568 0.008822 -0.002418 0.001204 2.16392 3.60134 13.99464 0.004100 -0.008552 0.000031 1.75837 5.00138 16.25501 0.000797 -0.013576 -0.021089 5.03516 4.59440 13.89011 0.005419 -0.002091 0.009584 5.36361 0.05109 16.25501 0.000797 -0.013576 -0.021089 1.42993 9.54469 13.89011 0.005419 -0.002091 0.009584 0.59221 7.81655 16.00682 0.003432 -0.009132 -0.010394 7.06564 1.92430 14.80755 0.002312 -0.006908 0.001533 4.19744 2.86625 16.00682 0.003432 -0.009132 -0.010394 3.46040 6.87459 14.80755 0.002312 -0.006908 0.001533 1.10522 0.63114 20.73355 0.001672 -0.006365 0.003993 1.03238 7.87417 21.98670 -0.005806 -0.005195 0.000854 4.71046 5.58144 20.73355 0.001672 -0.006365 0.003993 4.63761 2.92388 21.98670 -0.005806 -0.005195 0.000854 1.57811 5.56518 20.64305 -0.002958 -0.008337 -0.000649 1.63912 3.01128 21.98446 0.006467 -0.002663 0.005731 5.18335 0.61489 20.64305 -0.002958 -0.008337 -0.000649 5.24436 7.96158 21.98446 0.006467 -0.002663 0.005731 3.01134 5.25886 23.12046 0.009601 0.000604 -0.009887 3.20270 3.45396 19.39083 0.003059 -0.009232 -0.008717 6.61657 0.30856 23.12046 0.009601 0.000604 -0.009887 6.80793 8.40425 19.39083 0.003059 -0.009232 -0.008717 1.12330 1.49969 16.74772 -0.000214 -0.014893 0.002635 6.17248 7.89823 13.32685 -0.003217 -0.001592 -0.001270 4.72853 6.44998 16.74772 -0.000214 -0.014893 0.002635 2.56724 2.94793 13.32685 -0.003217 -0.001592 -0.001270 1.82660 0.16622 17.19927 -0.013199 0.006850 -0.015529 5.21957 9.09564 13.33018 0.000934 0.000020 0.001780 5.43184 5.11652 17.19927 -0.013199 0.006850 -0.015529 1.61433 4.14534 13.33018 0.000934 0.000020 0.001780 1.08467 5.18194 15.52849 -0.007582 0.000071 0.004226 5.89305 5.08340 14.00838 0.000874 -0.002161 -0.002782 4.68991 0.23164 15.52849 -0.007582 0.000071 0.004226 2.28781 0.13311 14.00838 0.000874 -0.002161 -0.002782 1.71663 5.79312 16.81989 -0.001764 0.009267 0.013058 5.19193 3.78288 13.33749 0.000139 -0.006859 -0.012111 5.32187 0.84282 16.81989 -0.001764 0.009267 0.013058 1.58670 8.73318 13.33749 0.000139 -0.006859 -0.012111 1.55190 7.87904 15.81202 -0.005818 -0.002425 -0.004189 6.43280 2.02088 14.01227 -0.014163 -0.004165 -0.015690 5.15713 2.92874 15.81202 -0.005818 -0.002425 -0.004189 2.82756 6.97117 14.01227 -0.014163 -0.004165 -0.015690 0.30049 7.10786 15.32721 0.000080 0.008229 0.005041 0.67558 2.40748 14.53223 -0.007750 -0.002799 -0.009633 3.90573 2.15756 15.32721 0.000080 0.008229 0.005041 4.28081 7.35777 14.53223 -0.007750 -0.002799 -0.009633 0.96751 1.22759 19.92962 -0.002213 0.009745 -0.002043 0.97298 6.97441 21.56657 -0.001641 0.009748 0.003349 4.57275 6.17789 19.92962 -0.002213 0.009745 -0.002043 4.57822 2.02412 21.56657 -0.001641 0.009748 0.003349 1.91368 0.07726 20.53806 -0.002837 0.009518 0.005528 1.87615 8.20281 21.56203 0.005873 0.004635 -0.006453 5.51891 5.02756 20.53806 -0.002837 0.009518 0.005528 5.48138 3.25251 21.56203 0.005873 0.004635 -0.006453 0.76047 5.03113 20.45227 0.004194 0.006380 0.007925 0.79032 3.29784 21.54431 -0.001396 0.003502 -0.000366 4.36570 0.08083 20.45227 0.004194 0.006380 0.007925 4.39556 8.24814 21.54431 -0.001396 0.003502 -0.000366 1.75514 6.14755 19.82975 -0.000013 0.006987 0.007274 1.65431 2.05023 21.74124 0.003708 0.005002 -0.000379 5.36037 1.19726 19.82975 -0.000013 0.006987 0.007274 5.25955 7.00052 21.74124 0.003708 0.005002 -0.000379 2.47967 6.07742 23.10483 0.002648 0.008209 0.006680 2.36538 3.18310 18.93831 0.003551 -0.002668 0.008714 6.08490 1.12713 23.10483 0.002648 0.008209 0.006680 5.97062 8.13340 18.93831 0.003551 -0.002668 0.008714 6.18507 9.61914 23.76363 -0.002301 -0.004939 0.012135 0.37540 8.10267 18.86495 -0.000745 0.004127 0.011737 2.57983 4.66884 23.76363 -0.002301 -0.004939 0.012135 3.98063 3.15237 18.86495 -0.000745 0.004127 0.011737 ----------------------------------------------------------------------------------- total drift: 0.001883 -0.007952 -0.009078 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3550555135 eV energy without entropy= -505.3550555135 energy(sigma->0) = -505.35505551 d Force = 0.4011745E-03[ 0.776E-04, 0.725E-03] d Energy = 0.4477377E-03-0.466E-04 d Force = 0.8263534E+01[ 0.826E+01, 0.826E+01] d Ewald = 0.8263534E+01 0.107E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000448 1 .order -0.000401 -0.000725 -0.000078 (g-gl).g = 0.173E-02 g.g = 0.170E-02 gl.gl = 0.192E-02 g(Force) = 0.170E-02 g(Stress)= 0.000E+00 ortho = 0.105E-03 gamma = 0.90032 trial = 0.40360 opt step = 0.43658 (harmonic = 0.45198) maximal distance =0.00133749 next E = -505.355059 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2920218E-04 (-0.1045637E-03) number of electron 320.0000020 magnetization augmentation part 24.3018271 magnetization free energy = -0.499916550276E+03 energy without entropy= -0.499916550276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2361870E-05 (-0.2459654E-05) number of electron 320.0000020 magnetization augmentation part 24.3018271 magnetization free energy = -0.499916552638E+03 energy without entropy= -0.499916552638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6636 2 -41.6636 3 -44.3848 4 -44.3848 5 -99.7862 6 -96.7213 7 -99.7862 8 -96.7213 9 -79.4937 10 -76.2045 11 -79.4937 12 -76.2045 13 -79.8858 14 -76.2407 15 -79.8858 16 -76.2407 17 -79.1413 18 -76.7703 19 -79.1413 20 -76.7703 21 -79.5072 22 -76.5285 23 -79.5072 24 -76.5285 25 -78.5462 26 -76.9514 27 -78.5462 28 -76.9514 29 -78.0691 30 -77.0101 31 -78.0691 32 -77.0101 33 -77.8570 34 -77.3745 35 -77.8570 36 -77.3745 37 -80.4483 38 -80.4354 39 -80.4483 40 -80.4354 41 -80.5068 42 -80.3448 43 -80.5068 44 -80.3448 45 -81.2384 46 -79.6366 47 -81.2384 48 -79.6366 49 -42.4746 50 -39.9244 51 -42.4746 52 -39.9244 53 -42.1759 54 -39.9160 55 -42.1759 56 -39.9160 57 -41.0921 58 -40.3703 59 -41.0921 60 -40.3703 61 -42.1042 62 -40.3144 63 -42.1042 64 -40.3144 65 -41.8215 66 -40.2157 67 -41.8215 68 -40.2157 69 -40.6518 70 -40.9127 71 -40.6518 72 -40.9127 73 -43.3751 74 -43.9155 75 -43.3751 76 -43.9155 77 -43.7714 78 -43.8097 79 -43.7714 80 -43.8097 81 -43.9154 82 -43.7534 83 -43.9154 84 -43.7534 85 -43.3092 86 -43.8203 87 -43.3092 88 -43.8203 89 -45.0134 90 -42.9644 91 -45.0134 92 -42.9644 93 -45.0591 94 -43.0288 95 -45.0591 96 -43.0288 E-fermi : -2.3358 XC(G=0): -4.2052 alpha+bet : -3.1374 Fermi energy: -2.3358068629 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2394 2.00000 2 -28.2206 2.00000 3 -25.9580 2.00000 4 -25.9433 2.00000 5 -25.4458 2.00000 6 -25.3616 2.00000 7 -25.2441 2.00000 8 -25.1903 2.00000 9 -25.1723 2.00000 10 -25.1661 2.00000 11 -25.1654 2.00000 12 -24.9319 2.00000 13 -24.8085 2.00000 14 -24.7626 2.00000 15 -24.3549 2.00000 16 -24.3502 2.00000 17 -24.1067 2.00000 18 -24.0750 2.00000 19 -24.0598 2.00000 20 -24.0468 2.00000 21 -23.8293 2.00000 22 -23.7332 2.00000 23 -23.2740 2.00000 24 -23.2534 2.00000 25 -22.8450 2.00000 26 -22.8268 2.00000 27 -22.5239 2.00000 28 -22.4878 2.00000 29 -22.0186 2.00000 30 -22.0019 2.00000 31 -21.7864 2.00000 32 -21.7304 2.00000 33 -21.6280 2.00000 34 -21.5698 2.00000 35 -21.1395 2.00000 36 -20.9657 2.00000 37 -20.9111 2.00000 38 -20.7972 2.00000 39 -20.7579 2.00000 40 -20.6988 2.00000 41 -14.5319 2.00000 42 -14.1686 2.00000 43 -13.7712 2.00000 44 -13.7332 2.00000 45 -13.5777 2.00000 46 -13.4834 2.00000 47 -13.2211 2.00000 48 -12.8954 2.00000 49 -12.6622 2.00000 50 -12.6387 2.00000 51 -12.6143 2.00000 52 -12.4958 2.00000 53 -12.3610 2.00000 54 -12.3263 2.00000 55 -11.7079 2.00000 56 -11.6718 2.00000 57 -11.5860 2.00000 58 -11.4794 2.00000 59 -11.4317 2.00000 60 -11.4068 2.00000 61 -11.3049 2.00000 62 -10.9398 2.00000 63 -10.8809 2.00000 64 -10.8471 2.00000 65 -10.6995 2.00000 66 -10.6508 2.00000 67 -10.5423 2.00000 68 -10.5419 2.00000 69 -10.3537 2.00000 70 -10.3274 2.00000 71 -10.2801 2.00000 72 -10.2161 2.00000 73 -10.1232 2.00000 74 -10.0511 2.00000 75 -9.9586 2.00000 76 -9.9145 2.00000 77 -9.9032 2.00000 78 -9.7436 2.00000 79 -9.7349 2.00000 80 -9.7064 2.00000 81 -9.5933 2.00000 82 -9.4903 2.00000 83 -9.4565 2.00000 84 -9.3643 2.00000 85 -9.3045 2.00000 86 -9.0944 2.00000 87 -8.7118 2.00000 88 -8.5890 2.00000 89 -8.5621 2.00000 90 -8.4210 2.00000 91 -8.4153 2.00000 92 -8.2763 2.00000 93 -8.2682 2.00000 94 -8.2046 2.00000 95 -8.0899 2.00000 96 -8.0683 2.00000 97 -7.9996 2.00000 98 -7.9420 2.00000 99 -7.8365 2.00000 100 -7.7984 2.00000 101 -7.7111 2.00000 102 -7.6905 2.00000 103 -7.6712 2.00000 104 -7.6641 2.00000 105 -7.6588 2.00000 106 -7.6142 2.00000 107 -7.5555 2.00000 108 -7.5416 2.00000 109 -7.4722 2.00000 110 -7.4623 2.00000 111 -7.4603 2.00000 112 -7.3862 2.00000 113 -7.3222 2.00000 114 -7.2999 2.00000 115 -7.2662 2.00000 116 -7.2361 2.00000 117 -7.2322 2.00000 118 -7.0688 2.00000 119 -7.0677 2.00000 120 -6.8467 2.00000 121 -6.7314 2.00000 122 -6.7159 2.00000 123 -6.5728 2.00000 124 -6.4845 2.00000 125 -6.4307 2.00000 126 -6.2821 2.00000 127 -6.1296 2.00000 128 -5.9962 2.00000 129 -5.9795 2.00000 130 -5.8869 2.00000 131 -5.8106 2.00000 132 -5.7257 2.00000 133 -5.5840 2.00000 134 -5.4775 2.00000 135 -5.3449 2.00000 136 -5.2638 2.00000 137 -5.2080 2.00000 138 -5.1324 2.00000 139 -5.0773 2.00000 140 -4.9090 2.00000 141 -4.8768 2.00000 142 -4.8041 2.00000 143 -4.7213 2.00000 144 -4.6025 2.00000 145 -4.5647 2.00000 146 -4.4523 2.00000 147 -4.4512 2.00000 148 -4.4287 2.00000 149 -4.4185 2.00000 150 -4.3218 2.00000 151 -4.2206 2.00000 152 -4.2024 2.00000 153 -3.8715 2.00000 154 -3.7902 2.00000 155 -2.9870 2.00000 156 -2.9620 2.00000 157 -2.9412 2.00000 158 -2.8554 2.00000 159 -2.6234 2.00000 160 -2.6142 2.00000 161 -1.1039 0.00000 162 0.1950 0.00000 163 0.3713 0.00000 164 0.8065 0.00000 165 1.3918 0.00000 166 1.5312 0.00000 167 2.0382 0.00000 168 2.1461 0.00000 169 2.2558 0.00000 170 2.2646 0.00000 171 2.3723 0.00000 172 2.5381 0.00000 173 2.6639 0.00000 174 2.7548 0.00000 175 2.9068 0.00000 176 3.0097 0.00000 177 3.0891 0.00000 178 3.1281 0.00000 179 3.1808 0.00000 180 3.3160 0.00000 181 3.3440 0.00000 182 3.3888 0.00000 183 3.4713 0.00000 184 3.5959 0.00000 185 3.6264 0.00000 186 3.8006 0.00000 187 3.8304 0.00000 188 3.9069 0.00000 189 3.9409 0.00000 190 4.0352 0.00000 191 4.0402 0.00000 192 4.1048 0.00000 193 4.1786 0.00000 194 4.3016 0.00000 195 4.4273 0.00000 196 4.4395 0.00000 197 4.4707 0.00000 198 4.5914 0.00000 199 4.6541 0.00000 200 4.8419 0.00000 201 4.9452 0.00000 202 5.0567 0.00000 203 5.0682 0.00000 204 5.1305 0.00000 205 5.1522 0.00000 206 5.2758 0.00000 207 5.3446 0.00000 208 5.3491 0.00000 209 5.4401 0.00000 210 5.4855 0.00000 211 5.5555 0.00000 212 5.5735 0.00000 213 5.5820 0.00000 214 5.6655 0.00000 215 5.7081 0.00000 216 5.7887 0.00000 217 5.8784 0.00000 218 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-.217E+02 -.348E+00 -.631E+01 0.238E+01 0.422E+01 -.112E-03 -.242E-03 -.169E-03 ----------------------------------------------------------------------------------------------- -.611E+02 -.422E+01 0.195E+03 0.107E-12 0.263E-12 0.597E-11 0.611E+02 0.424E+01 -.195E+03 0.832E-03 -.147E-01 -.329E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11457 9.67812 15.15265 -0.004374 0.002809 0.003818 3.50933 4.72783 15.15265 -0.004374 0.002809 0.003818 6.75862 9.20515 21.22572 0.006076 0.000894 0.001945 3.15338 4.25486 21.22572 0.006076 0.000894 0.001945 3.16415 8.25313 19.03189 0.000382 -0.011705 -0.005219 4.16493 1.26398 12.82971 -0.008412 0.022362 -0.007782 6.76938 3.30284 19.03189 0.000382 -0.011705 -0.005219 0.55970 6.21427 12.82971 -0.008412 0.022362 -0.007782 0.80828 2.51429 18.91666 0.008437 0.006513 0.004901 6.65971 6.92598 12.19733 -0.012457 0.002956 0.000329 4.41351 7.46459 18.91666 0.008437 0.006513 0.004901 3.05448 1.97569 12.19733 -0.012457 0.002956 0.000329 3.10995 8.75712 20.52537 0.004873 0.010948 0.018556 4.46507 -0.02575 12.20791 0.000860 -0.024155 -0.011969 6.71518 3.80682 20.52537 0.004873 0.010948 0.018556 0.85984 4.92455 12.20791 0.000860 -0.024155 -0.011969 3.14435 9.44175 18.20573 0.013313 0.022468 -0.008681 3.74123 0.96181 14.31109 -0.003606 -0.000730 0.009049 6.74959 4.49146 18.20573 0.013313 0.022468 -0.008681 0.13599 5.91211 14.31109 -0.003606 -0.000730 0.009049 1.99866 7.35864 18.82316 -0.015308 -0.004873 0.000278 5.37548 2.14336 12.90665 0.014411 0.000699 0.000194 5.60390 2.40834 18.82316 -0.015308 -0.004873 0.000278 1.77024 7.09365 12.90665 0.014411 0.000699 0.000194 1.00700 0.53636 16.80564 0.009969 -0.003524 0.000376 5.76914 8.55165 13.99465 0.003275 -0.007738 -0.000134 4.61223 5.48666 16.80564 0.009969 -0.003524 0.000376 2.16390 3.60136 13.99465 0.003275 -0.007738 -0.000134 1.75837 5.00141 16.25502 -0.000135 -0.015379 -0.023837 5.03517 4.59436 13.89014 0.005839 -0.004887 0.009318 5.36360 0.05111 16.25502 -0.000135 -0.015379 -0.023837 1.42993 9.54465 13.89014 0.005839 -0.004887 0.009318 0.59222 7.81650 16.00679 0.002763 -0.010426 -0.011139 7.06557 1.92423 14.80752 0.001216 -0.008588 0.000404 4.19745 2.86621 16.00679 0.002763 -0.010426 -0.011139 3.46034 6.87452 14.80752 0.001216 -0.008588 0.000404 1.10518 0.63118 20.73354 0.001597 -0.006118 0.003758 1.03242 7.87422 21.98671 -0.005309 -0.004703 0.001121 4.71042 5.58148 20.73354 0.001597 -0.006118 0.003758 4.63766 2.92392 21.98671 -0.005309 -0.004703 0.001121 1.57816 5.56518 20.64309 -0.001859 -0.008425 -0.000159 1.63910 3.01129 21.98451 0.006101 -0.002474 0.006761 5.18340 0.61489 20.64309 -0.001859 -0.008425 -0.000159 5.24433 7.96159 21.98451 0.006101 -0.002474 0.006761 3.01139 5.25887 23.12052 0.011214 0.002902 -0.009913 3.20272 3.45399 19.39092 0.002859 -0.009882 -0.008635 6.61662 0.30858 23.12052 0.011214 0.002902 -0.009913 6.80796 8.40428 19.39092 0.002859 -0.009882 -0.008635 1.12329 1.49966 16.74770 -0.000378 -0.015072 0.002437 6.17247 7.89827 13.32683 -0.003318 -0.001763 -0.001351 4.72852 6.44996 16.74770 -0.000378 -0.015072 0.002437 2.56724 2.94798 13.32683 -0.003318 -0.001763 -0.001351 1.82670 0.16624 17.19918 -0.014268 0.006794 -0.016046 5.21952 9.09567 13.33018 0.001616 -0.000893 0.002584 5.43193 5.11654 17.19918 -0.014268 0.006794 -0.016046 1.61428 4.14537 13.33018 0.001616 -0.000893 0.002584 1.08469 5.18194 15.52842 -0.006931 -0.000097 0.005133 5.89307 5.08333 14.00838 0.001023 -0.002029 -0.002712 4.68992 0.23165 15.52842 -0.006931 -0.000097 0.005133 2.28783 0.13303 14.00838 0.001023 -0.002029 -0.002712 1.71654 5.79304 16.81988 -0.001926 0.012955 0.015452 5.19193 3.78276 13.33751 -0.000387 -0.005201 -0.011023 5.32177 0.84274 16.81988 -0.001926 0.012955 0.015452 1.58670 8.73306 13.33751 -0.000387 -0.005201 -0.011023 1.55187 7.87900 15.81194 -0.004584 -0.002670 -0.004467 6.43272 2.02081 14.01223 -0.013815 -0.004443 -0.015319 5.15711 2.92870 15.81194 -0.004584 -0.002670 -0.004467 2.82748 6.97110 14.01223 -0.013815 -0.004443 -0.015319 0.30045 7.10783 15.32718 0.000269 0.008250 0.005047 0.67552 2.40737 14.53219 -0.007727 -0.002817 -0.009867 3.90569 2.15754 15.32718 0.000269 0.008250 0.005047 4.28076 7.35767 14.53219 -0.007727 -0.002817 -0.009867 0.96749 1.22765 19.92962 -0.002296 0.009636 -0.002229 0.97300 6.97444 21.56663 -0.001538 0.009637 0.003198 4.57273 6.17794 19.92962 -0.002296 0.009636 -0.002229 4.57824 2.02415 21.56663 -0.001538 0.009637 0.003198 1.91368 0.07732 20.53806 -0.003510 0.009793 0.005449 1.87616 8.20285 21.56201 0.006062 0.004485 -0.006608 5.51892 5.02762 20.53806 -0.003510 0.009793 0.005449 5.48139 3.25256 21.56201 0.006062 0.004485 -0.006608 0.76049 5.03115 20.45230 0.004469 0.006385 0.007881 0.79033 3.29790 21.54435 -0.001592 0.003263 -0.000446 4.36573 0.08086 20.45230 0.004469 0.006385 0.007881 4.39556 8.24819 21.54435 -0.001592 0.003263 -0.000446 1.75520 6.14758 19.82980 -0.000067 0.006685 0.007452 1.65429 2.05025 21.74123 0.003482 0.004791 -0.000447 5.36044 1.19728 19.82980 -0.000067 0.006685 0.007452 5.25953 7.00055 21.74123 0.003482 0.004791 -0.000447 2.47971 6.07747 23.10493 0.003377 0.006959 0.006622 2.36538 3.18309 18.93835 0.004919 -0.002055 0.009875 6.08495 1.12718 23.10493 0.003377 0.006959 0.006622 5.97062 8.13339 18.93835 0.004919 -0.002055 0.009875 6.18513 9.61914 23.76363 -0.003261 -0.006219 0.013527 0.37542 8.10261 18.86503 -0.001347 0.004684 0.012520 2.57989 4.66885 23.76363 -0.003261 -0.006219 0.013527 3.98065 3.15231 18.86503 -0.001347 0.004684 0.012520 ----------------------------------------------------------------------------------- total drift: 0.005790 0.002529 0.002353 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3550648342 eV energy without entropy= -505.3550648342 energy(sigma->0) = -505.35506483 d Force = 0.6497102E-05[ 0.666E-05, 0.634E-05] d Energy = 0.9320679E-05-0.282E-05 d Force = 0.6751504E+00[ 0.675E+00, 0.675E+00] d Ewald = 0.6751504E+00 0.742E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4873393E-04 (-0.3971335E-03) number of electron 320.0000020 magnetization augmentation part 24.3020383 magnetization free energy = -0.499916599010E+03 energy without entropy= -0.499916599010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7530085E-05 (-0.8340425E-05) number of electron 320.0000020 magnetization augmentation part 24.3020383 magnetization free energy = -0.499916606540E+03 energy without entropy= -0.499916606540E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6635 2 -41.6635 3 -44.3846 4 -44.3846 5 -99.7863 6 -96.7218 7 -99.7863 8 -96.7218 9 -79.4935 10 -76.2045 11 -79.4935 12 -76.2045 13 -79.8858 14 -76.2418 15 -79.8858 16 -76.2418 17 -79.1415 18 -76.7709 19 -79.1415 20 -76.7709 21 -79.5074 22 -76.5287 23 -79.5074 24 -76.5287 25 -78.5460 26 -76.9515 27 -78.5460 28 -76.9515 29 -78.0689 30 -77.0101 31 -78.0689 32 -77.0101 33 -77.8569 34 -77.3745 35 -77.8569 36 -77.3745 37 -80.4482 38 -80.4355 39 -80.4482 40 -80.4355 41 -80.5067 42 -80.3447 43 -80.5067 44 -80.3447 45 -81.2381 46 -79.6365 47 -81.2381 48 -79.6365 49 -42.4742 50 -39.9247 51 -42.4742 52 -39.9247 53 -42.1753 54 -39.9157 55 -42.1753 56 -39.9157 57 -41.0913 58 -40.3707 59 -41.0913 60 -40.3707 61 -42.1066 62 -40.3130 63 -42.1066 64 -40.3130 65 -41.8220 66 -40.2156 67 -41.8220 68 -40.2156 69 -40.6518 70 -40.9126 71 -40.6518 72 -40.9126 73 -43.3752 74 -43.9155 75 -43.3752 76 -43.9155 77 -43.7708 78 -43.8102 79 -43.7708 80 -43.8102 81 -43.9152 82 -43.7536 83 -43.9152 84 -43.7536 85 -43.3091 86 -43.8202 87 -43.3091 88 -43.8202 89 -45.0124 90 -42.9628 91 -45.0124 92 -42.9628 93 -45.0601 94 -43.0279 95 -45.0601 96 -43.0279 E-fermi : -2.3353 XC(G=0): -4.2041 alpha+bet : -3.1374 Fermi energy: -2.3353143768 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2405 2.00000 2 -28.2218 2.00000 3 -25.9579 2.00000 4 -25.9431 2.00000 5 -25.4458 2.00000 6 -25.3615 2.00000 7 -25.2440 2.00000 8 -25.1916 2.00000 9 -25.1722 2.00000 10 -25.1675 2.00000 11 -25.1654 2.00000 12 -24.9319 2.00000 13 -24.8084 2.00000 14 -24.7626 2.00000 15 -24.3547 2.00000 16 -24.3499 2.00000 17 -24.1072 2.00000 18 -24.0753 2.00000 19 -24.0600 2.00000 20 -24.0474 2.00000 21 -23.8298 2.00000 22 -23.7336 2.00000 23 -23.2737 2.00000 24 -23.2531 2.00000 25 -22.8453 2.00000 26 -22.8272 2.00000 27 -22.5241 2.00000 28 -22.4881 2.00000 29 -22.0186 2.00000 30 -22.0019 2.00000 31 -21.7866 2.00000 32 -21.7302 2.00000 33 -21.6279 2.00000 34 -21.5696 2.00000 35 -21.1409 2.00000 36 -20.9665 2.00000 37 -20.9114 2.00000 38 -20.7979 2.00000 39 -20.7589 2.00000 40 -20.6996 2.00000 41 -14.5317 2.00000 42 -14.1683 2.00000 43 -13.7711 2.00000 44 -13.7332 2.00000 45 -13.5777 2.00000 46 -13.4833 2.00000 47 -13.2210 2.00000 48 -12.8955 2.00000 49 -12.6622 2.00000 50 -12.6380 2.00000 51 -12.6138 2.00000 52 -12.4955 2.00000 53 -12.3606 2.00000 54 -12.3262 2.00000 55 -11.7080 2.00000 56 -11.6716 2.00000 57 -11.5858 2.00000 58 -11.4794 2.00000 59 -11.4316 2.00000 60 -11.4068 2.00000 61 -11.3051 2.00000 62 -10.9398 2.00000 63 -10.8806 2.00000 64 -10.8469 2.00000 65 -10.6993 2.00000 66 -10.6510 2.00000 67 -10.5426 2.00000 68 -10.5421 2.00000 69 -10.3540 2.00000 70 -10.3273 2.00000 71 -10.2799 2.00000 72 -10.2162 2.00000 73 -10.1232 2.00000 74 -10.0510 2.00000 75 -9.9585 2.00000 76 -9.9144 2.00000 77 -9.9030 2.00000 78 -9.7436 2.00000 79 -9.7348 2.00000 80 -9.7065 2.00000 81 -9.5933 2.00000 82 -9.4907 2.00000 83 -9.4569 2.00000 84 -9.3643 2.00000 85 -9.3045 2.00000 86 -9.0944 2.00000 87 -8.7121 2.00000 88 -8.5895 2.00000 89 -8.5622 2.00000 90 -8.4211 2.00000 91 -8.4155 2.00000 92 -8.2765 2.00000 93 -8.2684 2.00000 94 -8.2046 2.00000 95 -8.0898 2.00000 96 -8.0683 2.00000 97 -7.9997 2.00000 98 -7.9421 2.00000 99 -7.8368 2.00000 100 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-4.3225 2.00000 151 -4.2208 2.00000 152 -4.2027 2.00000 153 -3.8717 2.00000 154 -3.7904 2.00000 155 -2.9874 2.00000 156 -2.9623 2.00000 157 -2.9416 2.00000 158 -2.8558 2.00000 159 -2.6238 2.00000 160 -2.6146 2.00000 161 -1.1038 0.00000 162 0.1952 0.00000 163 0.3715 0.00000 164 0.8066 0.00000 165 1.3919 0.00000 166 1.5313 0.00000 167 2.0384 0.00000 168 2.1462 0.00000 169 2.2559 0.00000 170 2.2649 0.00000 171 2.3723 0.00000 172 2.5394 0.00000 173 2.6640 0.00000 174 2.7556 0.00000 175 2.9075 0.00000 176 3.0106 0.00000 177 3.0903 0.00000 178 3.1288 0.00000 179 3.1813 0.00000 180 3.3165 0.00000 181 3.3447 0.00000 182 3.3917 0.00000 183 3.4714 0.00000 184 3.5962 0.00000 185 3.6276 0.00000 186 3.8009 0.00000 187 3.8311 0.00000 188 3.9077 0.00000 189 3.9415 0.00000 190 4.0359 0.00000 191 4.0403 0.00000 192 4.1056 0.00000 193 4.1793 0.00000 194 4.3019 0.00000 195 4.4298 0.00000 196 4.4397 0.00000 197 4.4714 0.00000 198 4.5920 0.00000 199 4.6559 0.00000 200 4.8421 0.00000 201 4.9450 0.00000 202 5.0596 0.00000 203 5.0688 0.00000 204 5.1328 0.00000 205 5.1527 0.00000 206 5.2772 0.00000 207 5.3462 0.00000 208 5.3493 0.00000 209 5.4401 0.00000 210 5.4862 0.00000 211 5.5555 0.00000 212 5.5738 0.00000 213 5.5849 0.00000 214 5.6656 0.00000 215 5.7089 0.00000 216 5.7893 0.00000 217 5.8787 0.00000 218 5.9019 0.00000 219 5.9424 0.00000 220 5.9850 0.00000 221 6.0196 0.00000 222 6.0480 0.00000 223 6.1332 0.00000 224 6.1369 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2336 2.00000 2 -28.2242 2.00000 3 -25.9534 2.00000 4 -25.9461 2.00000 5 -25.4303 2.00000 6 -25.3901 2.00000 7 -25.2251 2.00000 8 -25.1899 2.00000 9 -25.1850 2.00000 10 -25.1729 2.00000 11 -25.1154 2.00000 12 -24.9993 2.00000 13 -24.8035 2.00000 14 -24.7806 2.00000 15 -24.4118 2.00000 16 -24.4006 2.00000 17 -24.1569 2.00000 18 -24.1408 2.00000 19 -23.9293 2.00000 20 -23.9073 2.00000 21 -23.8096 2.00000 22 -23.7417 2.00000 23 -23.2694 2.00000 24 -23.2590 2.00000 25 -22.8414 2.00000 26 -22.8324 2.00000 27 -22.5137 2.00000 28 -22.4957 2.00000 29 -22.0428 2.00000 30 -22.0333 2.00000 31 -21.7782 2.00000 32 -21.6963 2.00000 33 -21.6378 2.00000 34 -21.5618 2.00000 35 -21.0670 2.00000 36 -20.9819 2.00000 37 -20.9014 2.00000 38 -20.8388 2.00000 39 -20.7497 2.00000 40 -20.7247 2.00000 41 -14.5177 2.00000 42 -14.3576 2.00000 43 -13.7628 2.00000 44 -13.7420 2.00000 45 -13.5845 2.00000 46 -13.5259 2.00000 47 -13.0883 2.00000 48 -13.0155 2.00000 49 -12.8399 2.00000 50 -12.7940 2.00000 51 -12.5308 2.00000 52 -12.5154 2.00000 53 -12.2940 2.00000 54 -12.2166 2.00000 55 -11.6758 2.00000 56 -11.6690 2.00000 57 -11.4942 2.00000 58 -11.4366 2.00000 59 -11.3386 2.00000 60 -11.3214 2.00000 61 -11.2427 2.00000 62 -10.9490 2.00000 63 -10.9105 2.00000 64 -10.8848 2.00000 65 -10.6632 2.00000 66 -10.6522 2.00000 67 -10.5385 2.00000 68 -10.4613 2.00000 69 -10.3342 2.00000 70 -10.2625 2.00000 71 -10.2473 2.00000 72 -10.2306 2.00000 73 -10.0245 2.00000 74 -9.9951 2.00000 75 -9.9073 2.00000 76 -9.8871 2.00000 77 -9.8569 2.00000 78 -9.7944 2.00000 79 -9.7778 2.00000 80 -9.6681 2.00000 81 -9.6549 2.00000 82 -9.6452 2.00000 83 -9.4259 2.00000 84 -9.3335 2.00000 85 -9.3188 2.00000 86 -9.2308 2.00000 87 -8.6450 2.00000 88 -8.5501 2.00000 89 -8.4766 2.00000 90 -8.4624 2.00000 91 -8.3743 2.00000 92 -8.3632 2.00000 93 -8.2744 2.00000 94 -8.1125 2.00000 95 -8.0698 2.00000 96 -8.0062 2.00000 97 -8.0028 2.00000 98 -7.9373 2.00000 99 -7.8436 2.00000 100 -7.8412 2.00000 101 -7.7891 2.00000 102 -7.7578 2.00000 103 -7.7380 2.00000 104 -7.7339 2.00000 105 -7.7034 2.00000 106 -7.6691 2.00000 107 -7.6442 2.00000 108 -7.5776 2.00000 109 -7.5004 2.00000 110 -7.4663 2.00000 111 -7.4167 2.00000 112 -7.3931 2.00000 113 -7.3262 2.00000 114 -7.2945 2.00000 115 -7.2553 2.00000 116 -7.2458 2.00000 117 -7.1621 2.00000 118 -7.1309 2.00000 119 -7.0113 2.00000 120 -6.9015 2.00000 121 -6.6198 2.00000 122 -6.6159 2.00000 123 -6.5663 2.00000 124 -6.4769 2.00000 125 -6.4693 2.00000 126 -6.3868 2.00000 127 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----------------------------------------------------------------------------------- total drift: 0.007281 0.001656 0.002552 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3550716956 eV energy without entropy= -505.3550716956 energy(sigma->0) = -505.35507170 d Force = 0.4510432E-05[-0.429E-05, 0.133E-04] d Energy = 0.6861423E-05-0.235E-05 d Force = 0.1350263E+01[ 0.135E+01, 0.135E+01] d Ewald = 0.1350263E+01-0.247E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3207684E-03 (-0.1234100E-01) number of electron 320.0000020 magnetization augmentation part 24.3018398 magnetization free energy = -0.499916919779E+03 energy without entropy= -0.499916919779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2214993E-03 (-0.2496498E-03) number of electron 320.0000020 magnetization augmentation part 24.3021221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0666 1.0666 free energy = -0.499917141278E+03 energy without entropy= -0.499917141278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1310625E-04 (-0.5567457E-05) number of electron 320.0000020 magnetization augmentation part 24.3016965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 0.9851 1.7869 free energy = -0.499917128172E+03 energy without entropy= -0.499917128172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4931499E-06 (-0.2445350E-05) number of electron 320.0000020 magnetization augmentation part 24.3016965 magnetization free energy = -0.499917127679E+03 energy without entropy= -0.499917127679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6619 2 -41.6619 3 -44.3828 4 -44.3828 5 -99.7859 6 -96.7238 7 -99.7859 8 -96.7238 9 -79.4964 10 -76.2086 11 -79.4964 12 -76.2086 13 -79.8838 14 -76.2404 15 -79.8838 16 -76.2404 17 -79.1383 18 -76.7717 19 -79.1383 20 -76.7717 21 -79.5105 22 -76.5325 23 -79.5105 24 -76.5325 25 -78.5471 26 -76.9517 27 -78.5471 28 -76.9517 29 -78.0673 30 -77.0109 31 -78.0673 32 -77.0109 33 -77.8570 34 -77.3745 35 -77.8570 36 -77.3745 37 -80.4476 38 -80.4348 39 -80.4476 40 -80.4348 41 -80.5056 42 -80.3427 43 -80.5056 44 -80.3427 45 -81.2350 46 -79.6374 47 -81.2350 48 -79.6374 49 -42.4777 50 -39.9284 51 -42.4777 52 -39.9284 53 -42.1806 54 -39.9122 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0.120E-03 ----------------------------------------------------------------------------------------------- -.612E+02 -.424E+01 0.195E+03 0.711E-14 0.178E-13 0.512E-11 0.612E+02 0.424E+01 -.195E+03 0.593E-05 0.134E-01 -.844E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11511 9.67788 15.15227 -0.012869 0.003015 0.009121 3.50988 4.72758 15.15227 -0.012869 0.003015 0.009121 6.75900 9.20529 21.22561 0.003124 0.002824 0.011677 3.15376 4.25500 21.22561 0.003124 0.002824 0.011677 3.16425 8.25342 19.03197 0.002292 0.017691 -0.004503 4.16436 1.26416 12.82917 0.007585 -0.004224 -0.000715 6.76948 3.30313 19.03197 0.002292 0.017691 -0.004503 0.55913 6.21445 12.82917 0.007585 -0.004224 -0.000715 0.80841 2.51501 18.91667 0.015792 -0.003722 0.004232 6.65943 6.92590 12.19712 -0.025771 0.012822 -0.011286 4.41364 7.46531 18.91667 0.015792 -0.003722 0.004232 3.05419 1.97561 12.19712 -0.025771 0.012822 -0.011286 3.11012 8.75771 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0.29993 7.10766 15.32688 -0.001089 0.000522 -0.001973 0.67464 2.40598 14.53148 -0.007086 -0.001532 -0.009163 3.90516 2.15737 15.32688 -0.001089 0.000522 -0.001973 4.27987 7.35627 14.53148 -0.007086 -0.001532 -0.009163 0.96714 1.22851 19.92955 -0.000239 0.002579 0.005214 0.97324 6.97503 21.56742 -0.001190 -0.000718 -0.001415 4.57237 6.17881 19.92955 -0.000239 0.002579 0.005214 4.57847 2.02474 21.56742 -0.001190 -0.000718 -0.001415 1.91364 0.07831 20.53823 -0.002097 0.007917 0.003773 1.87646 8.20354 21.56165 0.002295 0.000933 -0.004300 5.51888 5.02860 20.53823 -0.002097 0.007917 0.003773 5.48170 3.25325 21.56165 0.002295 0.000933 -0.004300 0.76095 5.03165 20.45286 -0.003196 0.001166 0.004200 0.79033 3.29866 21.54481 0.002233 -0.000010 0.001913 4.36619 0.08135 20.45286 -0.003196 0.001166 0.004200 4.39556 8.24895 21.54481 0.002233 -0.000010 0.001913 1.75602 6.14804 19.83062 -0.003177 0.001608 0.011220 1.65406 2.05064 21.74116 0.002334 0.000148 -0.000356 5.36126 1.19774 19.83062 -0.003177 0.001608 0.011220 5.25930 7.00093 21.74116 0.002334 0.000148 -0.000356 2.48043 6.07820 23.10637 0.013665 -0.008498 0.005538 2.36554 3.18294 18.93912 0.013991 0.002132 0.015709 6.08567 1.12791 23.10637 0.013665 -0.008498 0.005538 5.97078 8.13323 18.93912 0.013991 0.002132 0.015709 6.18584 9.61907 23.76394 0.000078 -0.002112 0.008974 0.37560 8.10199 18.86642 0.002677 0.005173 0.010340 2.58060 4.66877 23.76394 0.000078 -0.002112 0.008974 3.98084 3.15170 18.86642 0.002677 0.005173 0.010340 ----------------------------------------------------------------------------------- total drift: -0.002728 0.003994 -0.004746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3554253140 eV energy without entropy= -505.3554253140 energy(sigma->0) = -505.35542531 d Force = 0.3304400E-03[ 0.171E-03, 0.490E-03] d Energy = 0.3536184E-03-0.232E-04 d Force = 0.1033352E+02[ 0.103E+02, 0.103E+02] d Ewald = 0.1033352E+02 0.106E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000354 1 .order -0.000330 -0.000490 -0.000171 (g-gl).g = 0.144E-02 g.g = 0.121E-02 gl.gl = 0.170E-02 g(Force) = 0.121E-02 g(Stress)= 0.000E+00 ortho =-0.650E-04 gamma = 0.84837 trial = 0.42339 opt step = 0.64977 (harmonic = 0.64977) maximal distance =0.00189367 next E = -505.355448 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9560163E-04 (-0.3536857E-02) number of electron 320.0000021 magnetization augmentation part 24.3015907 magnetization free energy = -0.499917223773E+03 energy without entropy= -0.499917223773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6369889E-04 (-0.7251672E-04) number of electron 320.0000021 magnetization augmentation part 24.3017558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 1.0728 free energy = -0.499917287472E+03 energy without entropy= -0.499917287472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3134548E-05 (-0.1580855E-05) number of electron 320.0000021 magnetization augmentation part 24.3017558 magnetization free energy = -0.499917284338E+03 energy without entropy= -0.499917284338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6613 2 -41.6613 3 -44.3819 4 -44.3819 5 -99.7859 6 -96.7248 7 -99.7859 8 -96.7248 9 -79.4976 10 -76.2120 11 -79.4976 12 -76.2120 13 -79.8827 14 -76.2405 15 -79.8827 16 -76.2405 17 -79.1370 18 -76.7707 19 -79.1370 20 -76.7707 21 -79.5114 22 -76.5353 23 -79.5114 24 -76.5353 25 -78.5476 26 -76.9511 27 -78.5476 28 -76.9511 29 -78.0659 30 -77.0108 31 -78.0659 32 -77.0108 33 -77.8559 34 -77.3740 35 -77.8559 36 -77.3740 37 -80.4472 38 -80.4346 39 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-.385E+02 -.533E+02 0.249E+03 0.354E+01 0.527E+01 -.553E+01 -.574E-03 -.124E-03 -.231E-03 -.339E+02 0.194E+02 -.396E+01 0.402E+02 -.218E+02 -.281E+00 -.631E+01 0.239E+01 0.422E+01 -.255E-03 -.385E-03 -.816E-03 ----------------------------------------------------------------------------------------------- -.612E+02 -.424E+01 0.195E+03 -.931E-12 0.199E-12 0.291E-11 0.613E+02 0.423E+01 -.195E+03 -.279E-01 0.172E-01 -.105E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11535 9.67777 15.15210 -0.016675 0.003133 0.011156 3.51011 4.72748 15.15210 -0.016675 0.003133 0.011156 6.75918 9.20536 21.22557 0.001582 0.003605 0.015640 3.15395 4.25507 21.22557 0.001582 0.003605 0.015640 3.16429 8.25353 19.03200 0.002193 0.033356 -0.004869 4.16409 1.26429 12.82891 0.016053 -0.021704 0.002888 6.76953 3.30324 19.03200 0.002193 0.033356 -0.004869 0.55886 6.21458 12.82891 0.016053 -0.021704 0.002888 0.80848 2.51535 18.91669 0.018886 -0.006843 0.003830 6.65927 6.92588 12.19703 -0.030975 0.016875 -0.016109 4.41372 7.46564 18.91669 0.018886 -0.006843 0.003830 3.05404 1.97558 12.19703 -0.030975 0.016875 -0.016109 3.11021 8.75799 20.52556 0.005109 0.008146 0.017021 4.46425 -0.02629 12.20758 -0.002595 -0.001852 -0.003113 6.71545 3.80770 20.52556 0.005109 0.008146 0.017021 0.85902 4.92400 12.20758 -0.002595 -0.001852 -0.003113 3.14428 9.44241 18.20571 0.015506 0.008683 -0.000188 3.74095 0.96217 14.31052 -0.001732 -0.000936 0.000555 6.74951 4.49212 18.20571 0.015506 0.008683 -0.000188 0.13572 5.91246 14.31052 -0.001732 -0.000936 0.000555 1.99899 7.35946 18.82389 -0.028159 -0.022006 -0.001806 5.37527 2.14326 12.90508 0.012293 0.002766 0.003151 5.60422 2.40916 18.82389 -0.028159 -0.022006 -0.001806 1.77003 7.09355 12.90508 0.012293 0.002766 0.003151 1.00768 0.53556 16.80498 -0.011800 -0.001480 -0.007707 5.76896 8.55172 13.99462 -0.005932 0.005059 -0.009737 4.61291 5.48586 16.80498 -0.011800 -0.001480 -0.007707 2.16372 3.60143 13.99462 -0.005932 0.005059 -0.009737 1.75821 5.00122 16.25410 -0.000845 -0.007949 -0.014924 5.03549 4.59333 13.89087 0.013136 -0.047916 -0.023974 5.36344 0.05093 16.25410 -0.000845 -0.007949 -0.014924 1.43025 9.54362 13.89087 0.013136 -0.047916 -0.023974 0.59239 7.81540 16.00590 -0.017772 0.006146 0.009422 7.06431 1.92265 14.80697 -0.016072 -0.005510 -0.023161 4.19762 2.86511 16.00590 -0.017772 0.006146 0.009422 3.45908 6.87294 14.80697 -0.016072 -0.005510 -0.023161 1.10460 0.63170 20.73350 -0.000816 0.008806 -0.007738 1.03304 7.87487 21.98700 0.002772 0.016592 0.004870 4.70983 5.58200 20.73350 -0.000816 0.008806 -0.007738 4.63828 2.92458 21.98700 0.002772 0.016592 0.004870 1.57901 5.56494 20.64382 0.012672 0.009021 -0.004058 1.63882 3.01138 21.98553 0.003950 0.011370 0.002784 5.18425 0.61464 20.64382 0.012672 0.009021 -0.004058 5.24406 7.96168 21.98553 0.003950 0.011370 0.002784 3.01269 5.25941 23.12136 -0.009790 0.014602 -0.001962 3.20318 3.45415 19.39234 -0.016749 -0.018768 -0.021687 6.61792 0.30912 23.12136 -0.009790 0.014602 -0.001962 6.80841 8.40445 19.39234 -0.016749 -0.018768 -0.021687 1.12299 1.49871 16.74743 -0.001728 0.000733 0.000102 6.17225 7.89906 13.32658 -0.003794 -0.004090 -0.001862 4.72822 6.44901 16.74743 -0.001728 0.000733 0.000102 2.56702 2.94877 13.32658 -0.003794 -0.004090 -0.001862 1.82794 0.16685 17.19705 0.007461 -0.008993 -0.002831 5.21869 9.09619 13.33018 0.009898 -0.009646 0.011098 5.43317 5.11714 17.19705 0.007461 -0.008993 -0.002831 1.61346 4.14589 13.33018 0.009898 -0.009646 0.011098 1.08480 5.18206 15.52738 -0.006245 -0.000751 0.005117 5.89353 5.08187 14.00816 0.006706 0.003244 -0.000965 4.69004 0.23176 15.52738 -0.006245 -0.000751 0.005117 2.28829 0.13157 14.00816 0.006706 0.003244 -0.000965 1.71471 5.79210 16.82032 0.000478 0.003307 0.006624 5.19186 3.78049 13.33766 -0.007022 0.031309 0.012820 5.31994 0.84180 16.82032 0.000478 0.003307 0.006624 1.58662 8.73078 13.33766 -0.007022 0.031309 0.012820 1.55132 7.87812 15.81029 0.019478 -0.003295 -0.008293 6.43089 2.01932 14.01086 0.002638 -0.007034 0.004638 5.15656 2.92783 15.81029 0.019478 -0.003295 -0.008293 2.82566 6.96962 14.01086 0.002638 -0.007034 0.004638 0.29969 7.10760 15.32675 -0.002006 -0.003856 -0.006081 0.67423 2.40534 14.53115 -0.006264 -0.000706 -0.009134 3.90493 2.15730 15.32675 -0.002006 -0.003856 -0.006081 4.27946 7.35564 14.53115 -0.006264 -0.000706 -0.009134 0.96697 1.22892 19.92952 0.000722 -0.001103 0.009135 0.97334 6.97532 21.56778 -0.001253 -0.006157 -0.003840 4.57221 6.17922 19.92952 0.000722 -0.001103 0.009135 4.57858 2.02502 21.56778 -0.001253 -0.006157 -0.003840 1.91362 0.07877 20.53831 -0.000584 0.006463 0.002638 1.87661 8.20387 21.56148 -0.000409 -0.000985 -0.002852 5.51885 5.02907 20.53831 -0.000584 0.006463 0.002638 5.48184 3.25357 21.56148 -0.000409 -0.000985 -0.002852 0.76117 5.03188 20.45312 -0.007340 -0.001612 0.002306 0.79033 3.29901 21.54502 0.004366 -0.001594 0.003189 4.36640 0.08159 20.45312 -0.007340 -0.001612 0.002306 4.39556 8.24930 21.54502 0.004366 -0.001594 0.003189 1.75639 6.14826 19.83100 -0.004660 -0.000834 0.012971 1.65396 2.05082 21.74112 0.001788 -0.002260 -0.000407 5.36163 1.19796 19.83100 -0.004660 -0.000834 0.012971 5.25920 7.00111 21.74112 0.001788 -0.002260 -0.000407 2.48076 6.07854 23.10703 0.018288 -0.015526 0.004711 2.36563 3.18287 18.93949 0.016910 0.003664 0.017508 6.08600 1.12824 23.10703 0.018288 -0.015526 0.004711 5.97086 8.13316 18.93949 0.016910 0.003664 0.017508 6.18614 9.61902 23.76411 0.002929 0.001552 0.004680 0.37568 8.10172 18.86707 0.005405 0.004974 0.008446 2.58091 4.66872 23.76411 0.002929 0.001552 0.004680 3.98092 3.15143 18.86707 0.005405 0.004974 0.008446 ----------------------------------------------------------------------------------- total drift: 0.002980 0.003135 0.004042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3554926097 eV energy without entropy= -505.3554926097 energy(sigma->0) = -505.35549261 d Force = 0.5722066E-04[ 0.231E-04, 0.913E-04] d Energy = 0.6729569E-04-0.101E-04 d Force = 0.5525078E+01[ 0.553E+01, 0.553E+01] d Ewald = 0.5525079E+01-0.664E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3373480E-03 (-0.1111892E-01) number of electron 320.0000021 magnetization augmentation part 24.3006960 magnetization free energy = -0.499917624820E+03 energy without entropy= -0.499917624820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2064621E-03 (-0.2360670E-03) number of electron 320.0000021 magnetization augmentation part 24.3015368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 0.9194 free energy = -0.499917831282E+03 energy without entropy= -0.499917831282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1440840E-04 (-0.4893584E-05) number of electron 320.0000021 magnetization augmentation part 24.3008357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.0010 1.9078 free energy = -0.499917816874E+03 energy without entropy= -0.499917816874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1228589E-05 (-0.4194325E-05) number of electron 320.0000021 magnetization augmentation part 24.3008357 magnetization free energy = -0.499917815645E+03 energy without entropy= -0.499917815645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6605 2 -41.6605 3 -44.3812 4 -44.3812 5 -99.7883 6 -96.7265 7 -99.7883 8 -96.7265 9 -79.4983 10 -76.2092 11 -79.4983 12 -76.2092 13 -79.8833 14 -76.2411 15 -79.8833 16 -76.2411 17 -79.1411 18 -76.7734 19 -79.1411 20 -76.7734 21 -79.5119 22 -76.5357 23 -79.5119 24 -76.5357 25 -78.5498 26 -76.9515 27 -78.5498 28 -76.9515 29 -78.0658 30 -77.0120 31 -78.0658 32 -77.0120 33 -77.8559 34 -77.3752 35 -77.8559 36 -77.3752 37 -80.4479 38 -80.4343 39 -80.4479 40 -80.4343 41 -80.5049 42 -80.3406 43 -80.5049 44 -80.3406 45 -81.2323 46 -79.6394 47 -81.2323 48 -79.6394 49 -42.4823 50 -39.9312 51 -42.4823 52 -39.9312 53 -42.1862 54 -39.9122 55 -42.1862 56 -39.9122 57 -41.0919 58 -40.3728 59 -41.0919 60 -40.3728 61 -42.0915 62 -40.3086 63 -42.0915 64 -40.3086 65 -41.8224 66 -40.2065 67 -41.8224 68 -40.2065 69 -40.6587 70 -40.9162 71 -40.6587 72 -40.9162 73 -43.3706 74 -43.9216 75 -43.3706 76 -43.9216 77 -43.7746 78 -43.8024 79 -43.7746 80 -43.8024 81 -43.9179 82 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0.760E+02 0.191E+03 0.436E+01 -.709E+01 0.228E+00 0.178E-04 -.635E-04 -.213E-03 0.371E+02 0.152E+02 -.900E+01 -.437E+02 -.173E+02 0.545E+01 0.662E+01 0.206E+01 0.352E+01 0.148E-03 0.471E-05 -.799E-05 0.349E+02 0.480E+02 -.243E+03 -.384E+02 -.533E+02 0.249E+03 0.354E+01 0.526E+01 -.552E+01 -.327E-04 0.782E-04 -.124E-03 -.339E+02 0.194E+02 -.402E+01 0.403E+02 -.218E+02 -.221E+00 -.632E+01 0.239E+01 0.422E+01 -.289E-03 0.295E-04 0.201E-04 0.349E+02 0.480E+02 -.243E+03 -.384E+02 -.533E+02 0.249E+03 0.354E+01 0.526E+01 -.552E+01 -.327E-04 0.782E-04 -.124E-03 -.339E+02 0.194E+02 -.402E+01 0.403E+02 -.218E+02 -.221E+00 -.632E+01 0.239E+01 0.422E+01 -.289E-03 0.295E-04 0.201E-04 ----------------------------------------------------------------------------------------------- -.611E+02 -.427E+01 0.195E+03 0.284E-12 -.746E-12 -.459E-11 0.611E+02 0.426E+01 -.195E+03 -.200E-03 0.176E-01 -.439E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11547 9.67766 15.15201 -0.017800 0.001218 0.009412 3.51023 4.72736 15.15201 -0.017800 0.001218 0.009412 6.75947 9.20551 21.22573 -0.000479 0.004101 0.017827 3.15424 4.25521 21.22573 -0.000479 0.004101 0.017827 3.16439 8.25416 19.03198 -0.001478 0.009380 0.004075 4.16391 1.26419 12.82857 0.003384 -0.010496 -0.008000 6.76963 3.30386 19.03198 -0.001478 0.009380 0.004075 0.55867 6.21448 12.82857 0.003384 -0.010496 -0.008000 0.80886 2.51575 18.91676 0.002119 -0.001544 0.003375 6.65862 6.92606 12.19666 -0.007836 0.003672 -0.005019 4.41409 7.46605 18.91676 0.002119 -0.001544 0.003375 3.05338 1.97577 12.19666 -0.007836 0.003672 -0.005019 3.11041 8.75853 20.52591 0.004054 0.006039 0.005656 4.46384 -0.02662 12.20736 -0.003552 0.006753 -0.000494 6.71565 3.80824 20.52591 0.004054 0.006039 0.005656 0.85861 4.92367 12.20736 -0.003552 0.006753 -0.000494 3.14448 9.44289 18.20568 0.013923 0.009779 -0.001932 3.74080 0.96231 14.31029 -0.000836 -0.002511 -0.003291 6.74972 4.49259 18.20568 0.013923 0.009779 -0.001932 0.13556 5.91261 14.31029 -0.000836 -0.002511 -0.003291 1.99872 7.35952 18.82421 -0.006663 -0.005033 -0.000997 5.37537 2.14325 12.90440 0.000691 -0.006811 0.002489 5.60395 2.40923 18.82421 -0.006663 -0.005033 -0.000997 1.77013 7.09355 12.90440 0.000691 -0.006811 0.002489 1.00785 0.53516 16.80458 -0.013463 -0.002720 -0.007164 5.76880 8.55181 13.99448 -0.004590 0.005816 -0.003938 4.61308 5.48546 16.80458 -0.013463 -0.002720 -0.007164 2.16356 3.60152 13.99448 -0.004590 0.005816 -0.003938 1.75812 5.00099 16.25342 0.000309 0.012584 0.009532 5.03583 4.59218 13.89089 0.013815 -0.018196 -0.006157 5.36335 0.05069 16.25342 0.000309 0.012584 0.009532 1.43059 9.54247 13.89089 0.013815 -0.018196 -0.006157 0.59222 7.81496 16.00559 -0.003389 0.012451 0.011495 7.06351 1.92183 14.80640 -0.008154 -0.002382 -0.021485 4.19746 2.86467 16.00559 -0.003389 0.012451 0.011495 3.45827 6.87212 14.80640 -0.008154 -0.002382 -0.021485 1.10432 0.63205 20.73338 -0.000960 0.009927 -0.005074 1.03336 7.87540 21.98720 0.003416 0.012885 0.000929 4.70956 5.58235 20.73338 -0.000960 0.009927 -0.005074 4.63859 2.92510 21.98720 0.003416 0.012885 0.000929 1.57957 5.56493 20.64410 0.007021 0.005605 0.001517 1.63876 3.01158 21.98605 0.003953 0.008707 -0.001687 5.18481 0.61464 20.64410 0.007021 0.005605 0.001517 5.24400 7.96187 21.98605 0.003953 0.008707 -0.001687 3.01317 5.25988 23.12169 -0.010090 -0.008006 0.007126 3.20316 3.45395 19.39267 -0.003397 -0.008271 -0.004103 6.61841 0.30958 23.12169 -0.010090 -0.008006 0.007126 6.80839 8.40425 19.39267 -0.003397 -0.008271 -0.004103 1.12283 1.49826 16.74731 -0.002519 0.007690 -0.000809 6.17209 7.89937 13.32643 -0.002551 -0.007262 -0.005076 4.72806 6.44855 16.74731 -0.002519 0.007690 -0.000809 2.56686 2.94908 13.32643 -0.002551 -0.007262 -0.005076 1.82859 0.16701 17.19599 0.008799 -0.012291 -0.001289 5.21845 9.09629 13.33033 0.008629 -0.009226 0.008934 5.43382 5.11731 17.19599 0.008799 -0.012291 -0.001289 1.61322 4.14599 13.33033 0.008629 -0.009226 0.008934 1.08476 5.18210 15.52697 -0.009402 -0.000514 0.000430 5.89383 5.08123 14.00804 -0.000145 -0.002040 -0.003315 4.69000 0.23180 15.52697 -0.009402 -0.000514 0.000430 2.28860 0.13094 14.00804 -0.000145 -0.002040 -0.003315 1.71386 5.79175 16.82066 0.002438 -0.017452 -0.009045 5.19173 3.77986 13.33789 -0.001159 0.013213 -0.001356 5.31910 0.84145 16.82066 0.002438 -0.017452 -0.009045 1.58649 8.73016 13.33789 -0.001159 0.013213 -0.001356 1.55133 7.87767 15.80940 0.006975 -0.004369 -0.005358 6.43006 2.01853 14.01026 0.002416 -0.006509 0.003186 5.15657 2.92737 15.80940 0.006975 -0.004369 -0.005358 2.82483 6.96883 14.01026 0.002416 -0.006509 0.003186 0.29932 7.10745 15.32648 -0.003239 -0.006622 -0.008706 0.67353 2.40439 14.53052 -0.009429 -0.001622 -0.008239 3.90455 2.15716 15.32648 -0.003239 -0.006622 -0.008706 4.27876 7.35469 14.53052 -0.009429 -0.001622 -0.008239 0.96674 1.22952 19.92960 0.000822 -0.000868 0.007384 0.97348 6.97565 21.56827 -0.000201 -0.002860 -0.001895 4.57197 6.17981 19.92960 0.000822 -0.000868 0.007384 4.57871 2.02536 21.56827 -0.000201 -0.002860 -0.001895 1.91357 0.07955 20.53847 0.001478 0.004802 0.001337 1.87682 8.20433 21.56118 -0.002126 -0.002296 -0.001236 5.51881 5.02984 20.53847 0.001478 0.004802 0.001337 5.48206 3.25403 21.56118 -0.002126 -0.002296 -0.001236 0.76138 5.03221 20.45354 -0.004626 -0.000338 0.002193 0.79038 3.29950 21.54538 0.006182 -0.002653 0.004501 4.36662 0.08192 20.45354 -0.004626 -0.000338 0.002193 4.39562 8.24980 21.54538 0.006182 -0.002653 0.004501 1.75688 6.14857 19.83175 -0.004260 0.001680 0.006871 1.65384 2.05106 21.74106 0.001212 0.001479 0.001446 5.36212 1.19828 19.83175 -0.004260 0.001680 0.006871 5.25908 7.00135 21.74106 0.001212 0.001479 0.001446 2.48151 6.07883 23.10808 0.010946 -0.003928 0.003924 2.36598 3.18281 18.94028 -0.000754 -0.002867 0.004776 6.08674 1.12853 23.10808 0.010946 -0.003928 0.003924 5.97122 8.13310 18.94028 -0.000754 -0.002867 0.004776 6.18665 9.61897 23.76443 0.009261 0.010304 -0.004468 0.37588 8.10139 18.86815 0.011258 0.001602 0.001718 2.58141 4.66867 23.76443 0.009261 0.010304 -0.004468 3.98111 3.15109 18.86815 0.011258 0.001602 0.001718 ----------------------------------------------------------------------------------- total drift: 0.004558 0.002790 0.006239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3559046289 eV energy without entropy= -505.3559046289 energy(sigma->0) = -505.35590463 d Force = 0.3873196E-03[ 0.238E-03, 0.537E-03] d Energy = 0.4120192E-03-0.247E-04 d Force = 0.1066951E+02[ 0.107E+02, 0.107E+02] d Ewald = 0.1066951E+02 0.324E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000412 1 .order -0.000387 -0.000537 -0.000238 (g-gl).g = 0.144E-02 g.g = 0.177E-02 gl.gl = 0.121E-02 g(Force) = 0.177E-02 g(Stress)= 0.000E+00 ortho = 0.102E-03 gamma = 1.18342 trial = 0.28461 opt step = 0.51026 (harmonic = 0.51026) maximal distance =0.00194015 next E = -505.355974 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1086302E-03 (-0.7052505E-02) number of electron 320.0000021 magnetization augmentation part 24.3000013 magnetization free energy = -0.499917925504E+03 energy without entropy= -0.499917925504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1354348E-03 (-0.1540744E-03) number of electron 320.0000021 magnetization augmentation part 24.3007185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 0.9127 free energy = -0.499918060939E+03 energy without entropy= -0.499918060939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9335650E-05 (-0.3128027E-05) number of electron 320.0000021 magnetization augmentation part 24.3007185 magnetization free energy = -0.499918051603E+03 energy without entropy= -0.499918051603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6601 2 -41.6601 3 -44.3811 4 -44.3811 5 -99.7884 6 -96.7259 7 -99.7884 8 -96.7259 9 -79.4976 10 -76.2096 11 -79.4976 12 -76.2096 13 -79.8836 14 -76.2425 15 -79.8836 16 -76.2425 17 -79.1450 18 -76.7726 19 -79.1450 20 -76.7726 21 -79.5105 22 -76.5367 23 -79.5105 24 -76.5367 25 -78.5511 26 -76.9506 27 -78.5511 28 -76.9506 29 -78.0651 30 -77.0116 31 -78.0651 32 -77.0116 33 -77.8544 34 -77.3750 35 -77.8544 36 -77.3750 37 -80.4483 38 -80.4343 39 -80.4483 40 -80.4343 41 -80.5051 42 -80.3405 43 -80.5051 44 -80.3405 45 -81.2321 46 -79.6404 47 -81.2321 48 -79.6404 49 -42.4839 50 -39.9317 51 -42.4839 52 -39.9317 53 -42.1882 54 -39.9137 55 -42.1882 56 -39.9137 57 -41.0938 58 -40.3707 59 -41.0938 60 -40.3707 61 -42.0849 62 -40.3154 63 -42.0849 64 -40.3154 65 -41.8188 66 -40.2068 67 -41.8188 68 -40.2068 69 -40.6601 70 -40.9152 71 -40.6601 72 -40.9152 73 -43.3712 74 -43.9208 75 -43.3712 76 -43.9208 77 -43.7758 78 -43.8015 79 -43.7758 80 -43.8015 81 -43.9168 82 -43.7463 83 -43.9168 84 -43.7463 85 -43.3119 86 -43.8170 87 -43.3119 88 -43.8170 89 -45.0080 90 -42.9751 91 -45.0080 92 -42.9751 93 -45.0428 94 -43.0374 95 -45.0428 96 -43.0374 E-fermi : -2.3370 XC(G=0): -4.2119 alpha+bet : -3.1374 Fermi energy: -2.3370482877 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2350 2.00000 2 -28.2162 2.00000 3 -25.9480 2.00000 4 -25.9330 2.00000 5 -25.4436 2.00000 6 -25.3599 2.00000 7 -25.2423 2.00000 8 -25.1878 2.00000 9 -25.1700 2.00000 10 -25.1636 2.00000 11 -25.1628 2.00000 12 -24.9309 2.00000 13 -24.8065 2.00000 14 -24.7605 2.00000 15 -24.3600 2.00000 16 -24.3566 2.00000 17 -24.1066 2.00000 18 -24.0758 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2.00000 69 -10.3541 2.00000 70 -10.3236 2.00000 71 -10.2760 2.00000 72 -10.2184 2.00000 73 -10.1239 2.00000 74 -10.0485 2.00000 75 -9.9621 2.00000 76 -9.9148 2.00000 77 -9.9023 2.00000 78 -9.7405 2.00000 79 -9.7326 2.00000 80 -9.7054 2.00000 81 -9.5937 2.00000 82 -9.4908 2.00000 83 -9.4583 2.00000 84 -9.3655 2.00000 85 -9.3062 2.00000 86 -9.0949 2.00000 87 -8.7139 2.00000 88 -8.5898 2.00000 89 -8.5644 2.00000 90 -8.4241 2.00000 91 -8.4162 2.00000 92 -8.2752 2.00000 93 -8.2690 2.00000 94 -8.2019 2.00000 95 -8.0868 2.00000 96 -8.0660 2.00000 97 -7.9972 2.00000 98 -7.9397 2.00000 99 -7.8384 2.00000 100 -7.7951 2.00000 101 -7.7115 2.00000 102 -7.6900 2.00000 103 -7.6717 2.00000 104 -7.6648 2.00000 105 -7.6586 2.00000 106 -7.6137 2.00000 107 -7.5554 2.00000 108 -7.5414 2.00000 109 -7.4707 2.00000 110 -7.4618 2.00000 111 -7.4603 2.00000 112 -7.3870 2.00000 113 -7.3247 2.00000 114 -7.3030 2.00000 115 -7.2651 2.00000 116 -7.2352 2.00000 117 -7.2340 2.00000 118 -7.0709 2.00000 119 -7.0674 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-.670E-03 ----------------------------------------------------------------------------------------------- -.610E+02 -.431E+01 0.195E+03 -.134E-11 0.771E-12 -.142E-11 0.610E+02 0.427E+01 -.195E+03 0.330E-01 0.394E-01 0.100E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11556 9.67757 15.15194 -0.018689 -0.000048 0.008287 3.51033 4.72727 15.15194 -0.018689 -0.000048 0.008287 6.75970 9.20563 21.22585 -0.002043 0.004463 0.019200 3.15447 4.25533 21.22585 -0.002043 0.004463 0.019200 3.16447 8.25465 19.03197 -0.004100 -0.010070 0.010648 4.16376 1.26410 12.82829 -0.006092 -0.001919 -0.014991 6.76970 3.30435 19.03197 -0.004100 -0.010070 0.010648 0.55853 6.21440 12.82829 -0.006092 -0.001919 -0.014991 0.80915 2.51607 18.91682 -0.008382 0.004015 0.003476 6.65810 6.92621 12.19638 0.005572 -0.004732 0.000949 4.41439 7.46637 18.91682 -0.008382 0.004015 0.003476 3.05287 1.97592 12.19638 0.005572 -0.004732 0.000949 3.11057 8.75896 20.52619 0.003901 0.006447 -0.000754 4.46351 -0.02688 12.20719 -0.005492 0.011574 0.000269 6.71581 3.80866 20.52619 0.003901 0.006447 -0.000754 0.85828 4.92341 12.20719 -0.005492 0.011574 0.000269 3.14464 9.44326 18.20566 0.013181 0.011204 -0.002174 3.74067 0.96243 14.31010 -0.001003 -0.002684 -0.006933 6.74988 4.49296 18.20566 0.013181 0.011204 -0.002174 0.13544 5.91272 14.31010 -0.001003 -0.002684 -0.006933 1.99851 7.35957 18.82446 0.007261 0.007500 0.000777 5.37545 2.14325 12.90386 -0.006891 -0.013104 0.000187 5.60374 2.40928 18.82446 0.007261 0.007500 0.000777 1.77021 7.09354 12.90386 -0.006891 -0.013104 0.000187 1.00799 0.53485 16.80426 -0.013144 -0.005110 -0.007054 5.76867 8.55189 13.99436 -0.004256 0.006955 0.000085 4.61322 5.48514 16.80426 -0.013144 -0.005110 -0.007054 2.16343 3.60159 13.99436 -0.004256 0.006955 0.000085 1.75805 5.00080 16.25288 0.001115 0.026485 0.024895 5.03610 4.59126 13.89091 0.014569 0.000141 0.007146 5.36328 0.05050 16.25288 0.001115 0.026485 0.024895 1.43086 9.54156 13.89091 0.014569 0.000141 0.007146 0.59209 7.81461 16.00535 0.006335 0.015860 0.012685 7.06287 1.92118 14.80595 -0.006047 -0.003334 -0.021541 4.19733 2.86432 16.00535 0.006335 0.015860 0.012685 3.45763 6.87147 14.80595 -0.006047 -0.003334 -0.021541 1.10410 0.63233 20.73328 -0.002275 0.011795 -0.003015 1.03360 7.87581 21.98736 0.005345 0.012313 -0.001063 4.70934 5.58262 20.73328 -0.002275 0.011795 -0.003015 4.63884 2.92552 21.98736 0.005345 0.012313 -0.001063 1.58002 5.56493 20.64432 0.004490 0.002730 0.006756 1.63872 3.01173 21.98646 0.003843 0.007309 -0.003308 5.18525 0.61463 20.64432 0.004490 0.002730 0.006756 5.24395 7.96203 21.98646 0.003843 0.007309 -0.003308 3.01356 5.26024 23.12196 -0.008443 -0.023648 0.014916 3.20314 3.45379 19.39293 0.007480 -0.000544 0.010654 6.61880 0.30995 23.12196 -0.008443 -0.023648 0.014916 6.80838 8.40408 19.39293 0.007480 -0.000544 0.010654 1.12270 1.49790 16.74722 -0.003111 0.013335 -0.001351 6.17196 7.89961 13.32631 -0.001505 -0.009724 -0.007437 4.72793 6.44819 16.74722 -0.003111 0.013335 -0.001351 2.56673 2.94932 13.32631 -0.001505 -0.009724 -0.007437 1.82910 0.16715 17.19516 0.009297 -0.014722 -0.000003 5.21826 9.09637 13.33046 0.007710 -0.008825 0.007322 5.43433 5.11744 17.19516 0.009297 -0.014722 -0.000003 1.61303 4.14608 13.33046 0.007710 -0.008825 0.007322 1.08473 5.18213 15.52665 -0.011941 -0.000209 -0.003337 5.89408 5.08073 14.00794 -0.004735 -0.005751 -0.005001 4.68997 0.23184 15.52665 -0.011941 -0.000209 -0.003337 2.28884 0.13043 14.00794 -0.004735 -0.005751 -0.005001 1.71319 5.79147 16.82092 0.004269 -0.032899 -0.020722 5.19162 3.77937 13.33808 0.003585 -0.000722 -0.012257 5.31843 0.84117 16.82092 0.004269 -0.032899 -0.020722 1.58639 8.72966 13.33808 0.003585 -0.000722 -0.012257 1.55134 7.87731 15.80870 -0.002085 -0.005158 -0.002942 6.42940 2.01791 14.00979 0.002545 -0.005960 0.002360 5.15657 2.92701 15.80870 -0.002085 -0.005158 -0.002942 2.82417 6.96820 14.00979 0.002545 -0.005960 0.002360 0.29902 7.10734 15.32627 -0.004061 -0.009048 -0.011002 0.67298 2.40364 14.53002 -0.010983 -0.001836 -0.007402 3.90425 2.15704 15.32627 -0.004061 -0.009048 -0.011002 4.27821 7.35393 14.53002 -0.010983 -0.001836 -0.007402 0.96655 1.22999 19.92966 0.000960 -0.000441 0.005918 0.97359 6.97592 21.56865 0.000568 -0.000456 -0.000355 4.57179 6.18028 19.92966 0.000960 -0.000441 0.005918 4.57882 2.02562 21.56865 0.000568 -0.000456 -0.000355 1.91353 0.08016 20.53860 0.003341 0.003338 0.000437 1.87699 8.20470 21.56095 -0.003462 -0.003289 0.000130 5.51877 5.03046 20.53860 0.003341 0.003338 0.000437 5.48223 3.25440 21.56095 -0.003462 -0.003289 0.000130 0.76156 5.03247 20.45388 -0.002282 0.000704 0.002312 0.79043 3.29990 21.54566 0.007664 -0.003432 0.005498 4.36679 0.08217 20.45388 -0.002282 0.000704 0.002312 4.39566 8.25019 21.54566 0.007664 -0.003432 0.005498 1.75727 6.14882 19.83234 -0.003705 0.003973 0.002031 1.65374 2.05125 21.74102 0.000990 0.004397 0.002958 5.36250 1.19853 19.83234 -0.003705 0.003973 0.002031 5.25898 7.00154 21.74102 0.000990 0.004397 0.002958 2.48210 6.07906 23.10891 0.005204 0.004786 0.003093 2.36627 3.18276 18.94091 -0.014808 -0.007955 -0.005204 6.08733 1.12876 23.10891 0.005204 0.004786 0.003093 5.97150 8.13306 18.94091 -0.014808 -0.007955 -0.005204 6.18704 9.61893 23.76468 0.014205 0.017224 -0.011641 0.37603 8.10113 18.86901 0.016101 -0.000930 -0.003502 2.58181 4.66863 23.76468 0.014205 0.017224 -0.011641 3.98127 3.15083 18.86901 0.016101 -0.000930 -0.003502 ----------------------------------------------------------------------------------- total drift: -0.003730 -0.001538 -0.006400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3560464846 eV energy without entropy= -505.3560464846 energy(sigma->0) = -505.35604648 d Force = 0.1224579E-03[ 0.566E-04, 0.188E-03] d Energy = 0.1418558E-03-0.194E-04 d Force = 0.8458003E+01[ 0.846E+01, 0.846E+01] d Ewald = 0.8458004E+01-0.703E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2189846E-04 (-0.1248778E-02) number of electron 320.0000021 magnetization augmentation part 24.2996330 magnetization free energy = -0.499918082837E+03 energy without entropy= -0.499918082837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1925679E-04 (-0.2382261E-04) number of electron 320.0000021 magnetization augmentation part 24.2999906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 1.0046 free energy = -0.499918102094E+03 energy without entropy= -0.499918102094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1026252E-05 (-0.6354212E-06) number of electron 320.0000021 magnetization augmentation part 24.2999906 magnetization free energy = -0.499918101068E+03 energy without entropy= -0.499918101068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6600 2 -41.6600 3 -44.3810 4 -44.3810 5 -99.7900 6 -96.7263 7 -99.7900 8 -96.7263 9 -79.4982 10 -76.2088 11 -79.4982 12 -76.2088 13 -79.8843 14 -76.2426 15 -79.8843 16 -76.2426 17 -79.1471 18 -76.7731 19 -79.1471 20 -76.7731 21 -79.5110 22 -76.5367 23 -79.5110 24 -76.5367 25 -78.5524 26 -76.9506 27 -78.5524 28 -76.9506 29 -78.0653 30 -77.0120 31 -78.0653 32 -77.0120 33 -77.8544 34 -77.3756 35 -77.8544 36 -77.3756 37 -80.4489 38 -80.4345 39 -80.4489 40 -80.4345 41 -80.5053 42 -80.3405 43 -80.5053 44 -80.3405 45 -81.2318 46 -79.6409 47 -81.2318 48 -79.6409 49 -42.4857 50 -39.9316 51 -42.4857 52 -39.9316 53 -42.1898 54 -39.9141 55 -42.1898 56 -39.9141 57 -41.0944 58 -40.3706 59 -41.0944 60 -40.3706 61 -42.0836 62 -40.3169 63 -42.0836 64 -40.3169 65 -41.8177 66 -40.2065 67 -41.8177 68 -40.2065 69 -40.6603 70 -40.9164 71 -40.6603 72 -40.9164 73 -43.3716 74 -43.9214 75 -43.3716 76 -43.9214 77 -43.7771 78 -43.8010 79 -43.7771 80 -43.8010 81 -43.9171 82 -43.7462 83 -43.9171 84 -43.7462 85 -43.3128 86 -43.8169 87 -43.3128 88 -43.8169 89 -45.0088 90 -42.9775 91 -45.0088 92 -42.9775 93 -45.0416 94 -43.0384 95 -45.0416 96 -43.0384 E-fermi : -2.3381 XC(G=0): -4.2139 alpha+bet : -3.1374 Fermi energy: -2.3380780804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2347 2.00000 2 -28.2159 2.00000 3 -25.9477 2.00000 4 -25.9327 2.00000 5 -25.4438 2.00000 6 -25.3601 2.00000 7 -25.2428 2.00000 8 -25.1868 2.00000 9 -25.1702 2.00000 10 -25.1630 2.00000 11 -25.1624 2.00000 12 -24.9312 2.00000 13 -24.8068 2.00000 14 -24.7607 2.00000 15 -24.3613 2.00000 16 -24.3581 2.00000 17 -24.1060 2.00000 18 -24.0758 2.00000 19 -24.0646 2.00000 20 -24.0500 2.00000 21 -23.8255 2.00000 22 -23.7287 2.00000 23 -23.2856 2.00000 24 -23.2657 2.00000 25 -22.8397 2.00000 26 -22.8203 2.00000 27 -22.5242 2.00000 28 -22.4873 2.00000 29 -22.0176 2.00000 30 -22.0011 2.00000 31 -21.7867 2.00000 32 -21.7321 2.00000 33 -21.6288 2.00000 34 -21.5704 2.00000 35 -21.1379 2.00000 36 -20.9642 2.00000 37 -20.9128 2.00000 38 -20.7974 2.00000 39 -20.7576 2.00000 40 -20.6997 2.00000 41 -14.5356 2.00000 42 -14.1730 2.00000 43 -13.7613 2.00000 44 -13.7217 2.00000 45 -13.5778 2.00000 46 -13.4842 2.00000 47 -13.2235 2.00000 48 -12.8942 2.00000 49 -12.6624 2.00000 50 -12.6488 2.00000 51 -12.6232 2.00000 52 -12.5020 2.00000 53 -12.3633 2.00000 54 -12.3269 2.00000 55 -11.7072 2.00000 56 -11.6735 2.00000 57 -11.5911 2.00000 58 -11.4796 2.00000 59 -11.4335 2.00000 60 -11.4118 2.00000 61 -11.3103 2.00000 62 -10.9386 2.00000 63 -10.8770 2.00000 64 -10.8460 2.00000 65 -10.7017 2.00000 66 -10.6492 2.00000 67 -10.5422 2.00000 68 -10.5408 2.00000 69 -10.3540 2.00000 70 -10.3236 2.00000 71 -10.2760 2.00000 72 -10.2188 2.00000 73 -10.1245 2.00000 74 -10.0487 2.00000 75 -9.9629 2.00000 76 -9.9155 2.00000 77 -9.9026 2.00000 78 -9.7406 2.00000 79 -9.7328 2.00000 80 -9.7054 2.00000 81 -9.5942 2.00000 82 -9.4910 2.00000 83 -9.4584 2.00000 84 -9.3659 2.00000 85 -9.3065 2.00000 86 -9.0950 2.00000 87 -8.7140 2.00000 88 -8.5895 2.00000 89 -8.5650 2.00000 90 -8.4248 2.00000 91 -8.4164 2.00000 92 -8.2756 2.00000 93 -8.2693 2.00000 94 -8.2020 2.00000 95 -8.0869 2.00000 96 -8.0663 2.00000 97 -7.9973 2.00000 98 -7.9400 2.00000 99 -7.8382 2.00000 100 -7.7952 2.00000 101 -7.7120 2.00000 102 -7.6903 2.00000 103 -7.6719 2.00000 104 -7.6649 2.00000 105 -7.6588 2.00000 106 -7.6139 2.00000 107 -7.5559 2.00000 108 -7.5418 2.00000 109 -7.4711 2.00000 110 -7.4622 2.00000 111 -7.4608 2.00000 112 -7.3873 2.00000 113 -7.3252 2.00000 114 -7.3038 2.00000 115 -7.2652 2.00000 116 -7.2354 2.00000 117 -7.2343 2.00000 118 -7.0710 2.00000 119 -7.0676 2.00000 120 -6.8474 2.00000 121 -6.7349 2.00000 122 -6.7144 2.00000 123 -6.5753 2.00000 124 -6.4888 2.00000 125 -6.4351 2.00000 126 -6.2814 2.00000 127 -6.1322 2.00000 128 -5.9996 2.00000 129 -5.9822 2.00000 130 -5.8903 2.00000 131 -5.8149 2.00000 132 -5.7298 2.00000 133 -5.5849 2.00000 134 -5.4811 2.00000 135 -5.3479 2.00000 136 -5.2615 2.00000 137 -5.2107 2.00000 138 -5.1351 2.00000 139 -5.0733 2.00000 140 -4.9079 2.00000 141 -4.8771 2.00000 142 -4.8055 2.00000 143 -4.7203 2.00000 144 -4.6030 2.00000 145 -4.5674 2.00000 146 -4.4540 2.00000 147 -4.4540 2.00000 148 -4.4307 2.00000 149 -4.4190 2.00000 150 -4.3226 2.00000 151 -4.2210 2.00000 152 -4.2023 2.00000 153 -3.8730 2.00000 154 -3.7917 2.00000 155 -2.9918 2.00000 156 -2.9665 2.00000 157 -2.9431 2.00000 158 -2.8572 2.00000 159 -2.6283 2.00000 160 -2.6193 2.00000 161 -1.1038 0.00000 162 0.1952 0.00000 163 0.3668 0.00000 164 0.8063 0.00000 165 1.3901 0.00000 166 1.5242 0.00000 167 2.0324 0.00000 168 2.1368 0.00000 169 2.2549 0.00000 170 2.2627 0.00000 171 2.3726 0.00000 172 2.5268 0.00000 173 2.6584 0.00000 174 2.7488 0.00000 175 2.8963 0.00000 176 3.0008 0.00000 177 3.0829 0.00000 178 3.1223 0.00000 179 3.1730 0.00000 180 3.3091 0.00000 181 3.3413 0.00000 182 3.3874 0.00000 183 3.4660 0.00000 184 3.5877 0.00000 185 3.6228 0.00000 186 3.7905 0.00000 187 3.8284 0.00000 188 3.8965 0.00000 189 3.9367 0.00000 190 4.0236 0.00000 191 4.0361 0.00000 192 4.0996 0.00000 193 4.1751 0.00000 194 4.2985 0.00000 195 4.4140 0.00000 196 4.4390 0.00000 197 4.4640 0.00000 198 4.5800 0.00000 199 4.6479 0.00000 200 4.8443 0.00000 201 4.9396 0.00000 202 5.0522 0.00000 203 5.0677 0.00000 204 5.1213 0.00000 205 5.1452 0.00000 206 5.2656 0.00000 207 5.3236 0.00000 208 5.3473 0.00000 209 5.4333 0.00000 210 5.4784 0.00000 211 5.5492 0.00000 212 5.5713 0.00000 213 5.5778 0.00000 214 5.6578 0.00000 215 5.7064 0.00000 216 5.7851 0.00000 217 5.8744 0.00000 218 5.8970 0.00000 219 5.9426 0.00000 220 5.9795 0.00000 221 6.0146 0.00000 222 6.0429 0.00000 223 6.1242 0.00000 224 6.1260 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.609E+02 -.431E+01 0.195E+03 0.270E-12 -.355E-14 -.144E-11 0.609E+02 0.429E+01 -.195E+03 0.138E-01 0.159E-01 0.479E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11560 9.67753 15.15191 -0.019116 -0.000910 0.007344 3.51037 4.72723 15.15191 -0.019116 -0.000910 0.007344 6.75980 9.20568 21.22590 -0.002806 0.004615 0.019953 3.15457 4.25538 21.22590 -0.002806 0.004615 0.019953 3.16450 8.25486 19.03196 -0.005282 -0.019365 0.014226 4.16370 1.26407 12.82818 -0.010875 0.002227 -0.019361 6.76974 3.30456 19.03196 -0.005282 -0.019365 0.014226 0.55847 6.21436 12.82818 -0.010875 0.002227 -0.019361 0.80928 2.51621 18.91685 -0.013909 0.006890 0.003583 6.65788 6.92628 12.19625 0.012207 -0.008627 0.004001 4.41451 7.46651 18.91685 -0.013909 0.006890 0.003583 3.05264 1.97598 12.19625 0.012207 -0.008627 0.004001 3.11064 8.75914 20.52631 0.003746 0.006515 -0.004140 4.46337 -0.02699 12.20711 -0.006272 0.013327 0.000573 6.71588 3.80885 20.52631 0.003746 0.006515 -0.004140 0.85814 4.92330 12.20711 -0.006272 0.013327 0.000573 3.14471 9.44342 18.20565 0.012874 0.012708 -0.003024 3.74062 0.96248 14.31002 -0.000793 -0.003063 -0.008179 6.74995 4.49313 18.20565 0.012874 0.012708 -0.003024 0.13539 5.91277 14.31002 -0.000793 -0.003063 -0.008179 1.99841 7.35960 18.82457 0.014554 0.013981 0.001805 5.37548 2.14324 12.90363 -0.009938 -0.015957 -0.000499 5.60365 2.40930 18.82457 0.014554 0.013981 0.001805 1.77024 7.09354 12.90363 -0.009938 -0.015957 -0.000499 1.00804 0.53471 16.80412 -0.013211 -0.005940 -0.007251 5.76861 8.55192 13.99431 -0.003955 0.007394 0.002075 4.61328 5.48501 16.80412 -0.013211 -0.005940 -0.007251 2.16338 3.60162 13.99431 -0.003955 0.007394 0.002075 1.75802 5.00072 16.25265 0.001424 0.033534 0.033208 5.03621 4.59087 13.89091 0.015228 0.009841 0.013684 5.36325 0.05042 16.25265 0.001424 0.033534 0.033208 1.43098 9.54117 13.89091 0.015228 0.009841 0.013684 0.59204 7.81446 16.00525 0.011311 0.017730 0.013192 7.06259 1.92090 14.80575 -0.003205 -0.002624 -0.021174 4.19727 2.86417 16.00525 0.011311 0.017730 0.013192 3.45736 6.87119 14.80575 -0.003205 -0.002624 -0.021174 1.10401 0.63245 20.73324 -0.002529 0.012206 -0.002173 1.03371 7.87599 21.98743 0.005696 0.011214 -0.002251 4.70924 5.58274 20.73324 -0.002529 0.012206 -0.002173 4.63895 2.92569 21.98743 0.005696 0.011214 -0.002251 1.58021 5.56493 20.64442 0.003484 0.001414 0.009172 1.63870 3.01180 21.98664 0.003651 0.006474 -0.004081 5.18544 0.61463 20.64442 0.003484 0.001414 0.009172 5.24393 7.96210 21.98664 0.003651 0.006474 -0.004081 3.01373 5.26040 23.12207 -0.007614 -0.031076 0.018433 3.20314 3.45372 19.39304 0.011964 0.002718 0.017521 6.61896 0.31011 23.12207 -0.007614 -0.031076 0.018433 6.80837 8.40402 19.39304 0.011964 0.002718 0.017521 1.12264 1.49774 16.74718 -0.003371 0.015574 -0.001738 6.17191 7.89972 13.32626 -0.001077 -0.010961 -0.008805 4.72788 6.44804 16.74718 -0.003371 0.015574 -0.001738 2.56667 2.94942 13.32626 -0.001077 -0.010961 -0.008805 1.82932 0.16720 17.19480 0.009602 -0.015834 0.000284 5.21818 9.09641 13.33051 0.007173 -0.008716 0.006476 5.43455 5.11750 17.19480 0.009602 -0.015834 0.000284 1.61294 4.14611 13.33051 0.007173 -0.008716 0.006476 1.08472 5.18214 15.52652 -0.013122 -0.000087 -0.005181 5.89418 5.08051 14.00790 -0.007160 -0.007790 -0.005893 4.68995 0.23185 15.52652 -0.013122 -0.000087 -0.005181 2.28895 0.13022 14.00790 -0.007160 -0.007790 -0.005893 1.71291 5.79135 16.82103 0.004843 -0.040083 -0.026265 5.19158 3.77916 13.33816 0.005580 -0.007348 -0.017363 5.31814 0.84105 16.82103 0.004843 -0.040083 -0.026265 1.58634 8.72945 13.33816 0.005580 -0.007348 -0.017363 1.55134 7.87715 15.80840 -0.006593 -0.005643 -0.002078 6.42912 2.01764 14.00959 0.002224 -0.005885 0.001555 5.15658 2.92686 15.80840 -0.006593 -0.005643 -0.002078 2.82388 6.96793 14.00959 0.002224 -0.005885 0.001555 0.29889 7.10729 15.32618 -0.004554 -0.010068 -0.012026 0.67274 2.40331 14.52981 -0.012217 -0.002314 -0.007271 3.90413 2.15699 15.32618 -0.004554 -0.010068 -0.012026 4.27797 7.35361 14.52981 -0.012217 -0.002314 -0.007271 0.96647 1.23019 19.92969 0.000886 -0.000367 0.005385 0.97363 6.97603 21.56882 0.000938 0.000730 0.000351 4.57171 6.18048 19.92969 0.000886 -0.000367 0.005385 4.57887 2.02574 21.56882 0.000938 0.000730 0.000351 1.91352 0.08043 20.53866 0.003961 0.002798 0.000038 1.87707 8.20485 21.56085 -0.004127 -0.003753 0.000760 5.51875 5.03072 20.53866 0.003961 0.002798 0.000038 5.48230 3.25456 21.56085 -0.004127 -0.003753 0.000760 0.76163 5.03258 20.45402 -0.001300 0.001107 0.002349 0.79044 3.30007 21.54578 0.008237 -0.003784 0.006049 4.36687 0.08229 20.45402 -0.001300 0.001107 0.002349 4.39568 8.25036 21.54578 0.008237 -0.003784 0.006049 1.75743 6.14893 19.83260 -0.003455 0.004841 0.000034 1.65370 2.05133 21.74100 0.000701 0.005668 0.003649 5.36267 1.19863 19.83260 -0.003455 0.004841 0.000034 5.25894 7.00162 21.74100 0.000701 0.005668 0.003649 2.48235 6.07916 23.10926 0.002708 0.008921 0.002935 2.36639 3.18275 18.94118 -0.020996 -0.010290 -0.009486 6.08759 1.12886 23.10926 0.002708 0.008921 0.002935 5.97163 8.13304 18.94118 -0.020996 -0.010290 -0.009486 6.18721 9.61891 23.76479 0.016450 0.020241 -0.014701 0.37610 8.10101 18.86938 0.018035 -0.002188 -0.005692 2.58198 4.66861 23.76479 0.016450 0.020241 -0.014701 3.98133 3.15072 18.86938 0.018035 -0.002188 -0.005692 ----------------------------------------------------------------------------------- total drift: 0.001227 0.001668 -0.003907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3560556305 eV energy without entropy= -505.3560556305 energy(sigma->0) = -505.35605563 d Force = 0.1046832E-04[-0.340E-05, 0.243E-04] d Energy = 0.9145891E-05 0.132E-05 d Force = 0.3635491E+01[ 0.364E+01, 0.364E+01] d Ewald = 0.3635492E+01-0.210E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3534921E-03 (-0.1171484E-01) number of electron 320.0000022 magnetization augmentation part 24.2997311 magnetization free energy = -0.499918455586E+03 energy without entropy= -0.499918455586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2138803E-03 (-0.2401292E-03) number of electron 320.0000022 magnetization augmentation part 24.3002384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8199 0.8199 free energy = -0.499918669467E+03 energy without entropy= -0.499918669467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1102758E-04 (-0.4177353E-05) number of electron 320.0000022 magnetization augmentation part 24.2997774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 1.0209 1.7775 free energy = -0.499918658439E+03 energy without entropy= -0.499918658439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1955923E-05 (-0.3865207E-05) number of electron 320.0000022 magnetization augmentation part 24.2997774 magnetization free energy = -0.499918656483E+03 energy without entropy= -0.499918656483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6589 2 -41.6589 3 -44.3805 4 -44.3805 5 -99.7918 6 -96.7268 7 -99.7918 8 -96.7268 9 -79.4999 10 -76.2073 11 -79.4999 12 -76.2073 13 -79.8848 14 -76.2425 15 -79.8848 16 -76.2425 17 -79.1464 18 -76.7741 19 -79.1464 20 -76.7741 21 -79.5137 22 -76.5361 23 -79.5137 24 -76.5361 25 -78.5525 26 -76.9516 27 -78.5525 28 -76.9516 29 -78.0652 30 -77.0122 31 -78.0652 32 -77.0122 33 -77.8522 34 -77.3769 35 -77.8522 36 -77.3769 37 -80.4498 38 -80.4350 39 -80.4498 40 -80.4350 41 -80.5052 42 -80.3401 43 -80.5052 44 -80.3401 45 -81.2322 46 -79.6398 47 -81.2322 48 -79.6398 49 -42.4844 50 -39.9307 51 -42.4844 52 -39.9307 53 -42.1869 54 -39.9184 55 -42.1869 56 -39.9184 57 -41.0918 58 -40.3722 59 -41.0918 60 -40.3722 61 -42.0910 62 -40.3185 63 -42.0910 64 -40.3185 65 -41.8143 66 -40.2081 67 -41.8143 68 -40.2081 69 -40.6552 70 -40.9193 71 -40.6552 72 -40.9193 73 -43.3738 74 -43.9210 75 -43.3738 76 -43.9210 77 -43.7781 78 -43.8016 79 -43.7781 80 -43.8016 81 -43.9157 82 -43.7473 83 -43.9157 84 -43.7473 85 -43.3146 86 -43.8164 87 -43.3146 88 -43.8164 89 -45.0086 90 -42.9773 91 -45.0086 92 -42.9773 93 -45.0478 94 -43.0373 95 -45.0478 96 -43.0373 E-fermi : -2.3371 XC(G=0): -4.2118 alpha+bet : -3.1374 Fermi energy: -2.3370896017 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2330 2.00000 2 -28.2142 2.00000 3 -25.9498 2.00000 4 -25.9349 2.00000 5 -25.4440 2.00000 6 -25.3602 2.00000 7 -25.2435 2.00000 8 -25.1858 2.00000 9 -25.1706 2.00000 10 -25.1632 2.00000 11 -25.1615 2.00000 12 -24.9314 2.00000 13 -24.8073 2.00000 14 -24.7612 2.00000 15 -24.3604 2.00000 16 -24.3571 2.00000 17 -24.1069 2.00000 18 -24.0757 2.00000 19 -24.0630 2.00000 20 -24.0492 2.00000 21 -23.8246 2.00000 22 -23.7282 2.00000 23 -23.2845 2.00000 24 -23.2645 2.00000 25 -22.8404 2.00000 26 -22.8213 2.00000 27 -22.5215 2.00000 28 -22.4850 2.00000 29 -22.0195 2.00000 30 -22.0032 2.00000 31 -21.7879 2.00000 32 -21.7330 2.00000 33 -21.6299 2.00000 34 -21.5715 2.00000 35 -21.1379 2.00000 36 -20.9637 2.00000 37 -20.9121 2.00000 38 -20.7975 2.00000 39 -20.7571 2.00000 40 -20.6992 2.00000 41 -14.5370 2.00000 42 -14.1747 2.00000 43 -13.7636 2.00000 44 -13.7243 2.00000 45 -13.5787 2.00000 46 -13.4847 2.00000 47 -13.2246 2.00000 48 -12.8942 2.00000 49 -12.6630 2.00000 50 -12.6500 2.00000 51 -12.6243 2.00000 52 -12.5035 2.00000 53 -12.3633 2.00000 54 -12.3271 2.00000 55 -11.7074 2.00000 56 -11.6724 2.00000 57 -11.5903 2.00000 58 -11.4791 2.00000 59 -11.4331 2.00000 60 -11.4118 2.00000 61 -11.3107 2.00000 62 -10.9391 2.00000 63 -10.8775 2.00000 64 -10.8464 2.00000 65 -10.7016 2.00000 66 -10.6499 2.00000 67 -10.5429 2.00000 68 -10.5420 2.00000 69 -10.3530 2.00000 70 -10.3236 2.00000 71 -10.2759 2.00000 72 -10.2180 2.00000 73 -10.1252 2.00000 74 -10.0493 2.00000 75 -9.9643 2.00000 76 -9.9172 2.00000 77 -9.9033 2.00000 78 -9.7409 2.00000 79 -9.7336 2.00000 80 -9.7058 2.00000 81 -9.5953 2.00000 82 -9.4895 2.00000 83 -9.4571 2.00000 84 -9.3667 2.00000 85 -9.3064 2.00000 86 -9.0959 2.00000 87 -8.7139 2.00000 88 -8.5892 2.00000 89 -8.5656 2.00000 90 -8.4254 2.00000 91 -8.4166 2.00000 92 -8.2756 2.00000 93 -8.2698 2.00000 94 -8.2022 2.00000 95 -8.0873 2.00000 96 -8.0662 2.00000 97 -7.9974 2.00000 98 -7.9402 2.00000 99 -7.8376 2.00000 100 -7.7952 2.00000 101 -7.7119 2.00000 102 -7.6901 2.00000 103 -7.6716 2.00000 104 -7.6646 2.00000 105 -7.6590 2.00000 106 -7.6138 2.00000 107 -7.5562 2.00000 108 -7.5423 2.00000 109 -7.4709 2.00000 110 -7.4622 2.00000 111 -7.4607 2.00000 112 -7.3870 2.00000 113 -7.3256 2.00000 114 -7.3040 2.00000 115 -7.2656 2.00000 116 -7.2357 2.00000 117 -7.2344 2.00000 118 -7.0707 2.00000 119 -7.0669 2.00000 120 -6.8467 2.00000 121 -6.7359 2.00000 122 -6.7138 2.00000 123 -6.5760 2.00000 124 -6.4884 2.00000 125 -6.4346 2.00000 126 -6.2814 2.00000 127 -6.1331 2.00000 128 -5.9998 2.00000 129 -5.9834 2.00000 130 -5.8906 2.00000 131 -5.8157 2.00000 132 -5.7306 2.00000 133 -5.5839 2.00000 134 -5.4808 2.00000 135 -5.3476 2.00000 136 -5.2609 2.00000 137 -5.2101 2.00000 138 -5.1349 2.00000 139 -5.0727 2.00000 140 -4.9076 2.00000 141 -4.8763 2.00000 142 -4.8059 2.00000 143 -4.7194 2.00000 144 -4.6029 2.00000 145 -4.5678 2.00000 146 -4.4539 2.00000 147 -4.4537 2.00000 148 -4.4307 2.00000 149 -4.4194 2.00000 150 -4.3223 2.00000 151 -4.2209 2.00000 152 -4.2024 2.00000 153 -3.8725 2.00000 154 -3.7912 2.00000 155 -2.9918 2.00000 156 -2.9664 2.00000 157 -2.9431 2.00000 158 -2.8572 2.00000 159 -2.6282 2.00000 160 -2.6191 2.00000 161 -1.1039 0.00000 162 0.1961 0.00000 163 0.3660 0.00000 164 0.8062 0.00000 165 1.3893 0.00000 166 1.5240 0.00000 167 2.0309 0.00000 168 2.1364 0.00000 169 2.2539 0.00000 170 2.2624 0.00000 171 2.3719 0.00000 172 2.5286 0.00000 173 2.6571 0.00000 174 2.7470 0.00000 175 2.8937 0.00000 176 2.9973 0.00000 177 3.0828 0.00000 178 3.1203 0.00000 179 3.1717 0.00000 180 3.3081 0.00000 181 3.3392 0.00000 182 3.3895 0.00000 183 3.4653 0.00000 184 3.5870 0.00000 185 3.6222 0.00000 186 3.7889 0.00000 187 3.8280 0.00000 188 3.8968 0.00000 189 3.9369 0.00000 190 4.0239 0.00000 191 4.0367 0.00000 192 4.1008 0.00000 193 4.1756 0.00000 194 4.2983 0.00000 195 4.4161 0.00000 196 4.4393 0.00000 197 4.4645 0.00000 198 4.5814 0.00000 199 4.6478 0.00000 200 4.8445 0.00000 201 4.9394 0.00000 202 5.0547 0.00000 203 5.0682 0.00000 204 5.1240 0.00000 205 5.1463 0.00000 206 5.2664 0.00000 207 5.3255 0.00000 208 5.3477 0.00000 209 5.4322 0.00000 210 5.4806 0.00000 211 5.5494 0.00000 212 5.5715 0.00000 213 5.5809 0.00000 214 5.6572 0.00000 215 5.7074 0.00000 216 5.7865 0.00000 217 5.8751 0.00000 218 5.8998 0.00000 219 5.9433 0.00000 220 5.9796 0.00000 221 6.0160 0.00000 222 6.0444 0.00000 223 6.1237 0.00000 224 6.1253 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2260 2.00000 2 -28.2165 2.00000 3 -25.9453 2.00000 4 -25.9378 2.00000 5 -25.4287 2.00000 6 -25.3887 2.00000 7 -25.2241 2.00000 8 -25.1885 2.00000 9 -25.1791 2.00000 10 -25.1670 2.00000 11 -25.1138 2.00000 12 -24.9984 2.00000 13 -24.8025 2.00000 14 -24.7794 2.00000 15 -24.4183 2.00000 16 -24.4077 2.00000 17 -24.1567 2.00000 18 -24.1408 2.00000 19 -23.9301 2.00000 20 -23.9092 2.00000 21 -23.8045 2.00000 22 -23.7373 2.00000 23 -23.2804 2.00000 24 -23.2703 2.00000 25 -22.8362 2.00000 26 -22.8266 2.00000 27 -22.5110 2.00000 28 -22.4928 2.00000 29 -22.0439 2.00000 30 -22.0346 2.00000 31 -21.7797 2.00000 32 -21.6979 2.00000 33 -21.6400 2.00000 34 -21.5637 2.00000 35 -21.0648 2.00000 36 -20.9797 2.00000 37 -20.9011 2.00000 38 -20.8380 2.00000 39 -20.7484 2.00000 40 -20.7240 2.00000 41 -14.5247 2.00000 42 -14.3657 2.00000 43 -13.7551 2.00000 44 -13.7335 2.00000 45 -13.5849 2.00000 46 -13.5269 2.00000 47 -13.0919 2.00000 48 -13.0231 2.00000 49 -12.8471 2.00000 50 -12.7955 2.00000 51 -12.5305 2.00000 52 -12.5181 2.00000 53 -12.2977 2.00000 54 -12.2197 2.00000 55 -11.6767 2.00000 56 -11.6695 2.00000 57 -11.4985 2.00000 58 -11.4389 2.00000 59 -11.3427 2.00000 60 -11.3256 2.00000 61 -11.2450 2.00000 62 -10.9516 2.00000 63 -10.9091 2.00000 64 -10.8824 2.00000 65 -10.6646 2.00000 66 -10.6510 2.00000 67 -10.5377 2.00000 68 -10.4620 2.00000 69 -10.3340 2.00000 70 -10.2621 2.00000 71 -10.2449 2.00000 72 -10.2257 2.00000 73 -10.0267 2.00000 74 -9.9936 2.00000 75 -9.9114 2.00000 76 -9.8938 2.00000 77 -9.8556 2.00000 78 -9.7954 2.00000 79 -9.7762 2.00000 80 -9.6678 2.00000 81 -9.6546 2.00000 82 -9.6452 2.00000 83 -9.4254 2.00000 84 -9.3356 2.00000 85 -9.3195 2.00000 86 -9.2323 2.00000 87 -8.6470 2.00000 88 -8.5533 2.00000 89 -8.4779 2.00000 90 -8.4661 2.00000 91 -8.3766 2.00000 92 -8.3632 2.00000 93 -8.2760 2.00000 94 -8.1104 2.00000 95 -8.0667 2.00000 96 -8.0027 2.00000 97 -8.0017 2.00000 98 -7.9354 2.00000 99 -7.8443 2.00000 100 -7.8388 2.00000 101 -7.7907 2.00000 102 -7.7572 2.00000 103 -7.7378 2.00000 104 -7.7337 2.00000 105 -7.7035 2.00000 106 -7.6692 2.00000 107 -7.6460 2.00000 108 -7.5778 2.00000 109 -7.5004 2.00000 110 -7.4660 2.00000 111 -7.4159 2.00000 112 -7.3929 2.00000 113 -7.3286 2.00000 114 -7.2973 2.00000 115 -7.2543 2.00000 116 -7.2456 2.00000 117 -7.1631 2.00000 118 -7.1316 2.00000 119 -7.0129 2.00000 120 -6.9015 2.00000 121 -6.6187 2.00000 122 -6.6182 2.00000 123 -6.5684 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----------------------------------------------------------------------------------- total drift: 0.003275 -0.006454 0.001142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3563774618 eV energy without entropy= -505.3563774618 energy(sigma->0) = -505.35637746 d Force = 0.3022104E-03[ 0.197E-03, 0.407E-03] d Energy = 0.3218312E-03-0.196E-04 d Force = 0.1113361E+02[ 0.111E+02, 0.111E+02] d Ewald = 0.1113361E+02 0.658E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000322 1 .order -0.000302 -0.000407 -0.000197 (g-gl).g = 0.200E-02 g.g = 0.167E-02 gl.gl = 0.177E-02 g(Force) = 0.167E-02 g(Stress)= 0.000E+00 ortho =-0.350E-04 gamma = 1.13084 trial = 0.24990 opt step = 0.48505 (harmonic = 0.48505) maximal distance =0.00208511 next E = -505.356451 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1839143E-03 (-0.1044276E-01) number of electron 320.0000022 magnetization augmentation part 24.2996853 magnetization free energy = -0.499918842353E+03 energy without entropy= -0.499918842353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1948780E-03 (-0.2191051E-03) number of electron 320.0000022 magnetization augmentation part 24.3001466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8193 0.8193 free energy = -0.499919037231E+03 energy without entropy= -0.499919037231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1009089E-04 (-0.3953813E-05) number of electron 320.0000022 magnetization augmentation part 24.2996793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 1.0169 1.7238 free energy = -0.499919027140E+03 energy without entropy= -0.499919027140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1393833E-05 (-0.3511483E-05) number of electron 320.0000022 magnetization augmentation part 24.2996793 magnetization free energy = -0.499919025747E+03 energy without entropy= -0.499919025747E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6577 2 -41.6577 3 -44.3799 4 -44.3799 5 -99.7926 6 -96.7268 7 -99.7926 8 -96.7268 9 -79.5004 10 -76.2079 11 -79.5004 12 -76.2079 13 -79.8852 14 -76.2429 15 -79.8852 16 -76.2429 17 -79.1459 18 -76.7734 19 -79.1459 20 -76.7734 21 -79.5152 22 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2.40975 18.82522 0.030397 0.026406 0.003344 1.77020 7.09315 12.90230 -0.026090 -0.023673 -0.005071 1.00807 0.53381 16.80316 0.009680 0.008309 0.004321 5.76821 8.55227 13.99408 0.009944 -0.007664 0.008243 4.61330 5.48411 16.80316 0.009680 0.008309 0.004321 2.16298 3.60197 13.99408 0.009944 -0.007664 0.008243 1.75788 5.00105 16.25211 -0.008271 -0.012041 -0.006638 5.03723 4.58888 13.89127 -0.006541 0.027798 0.028769 5.36312 0.05075 16.25211 -0.008271 -0.012041 -0.006638 1.43199 9.53918 13.89127 -0.006541 0.027798 0.028769 0.59198 7.81402 16.00497 0.012632 0.004833 -0.001462 7.06097 1.91925 14.80416 0.010418 -0.004792 -0.002820 4.19722 2.86373 16.00497 0.012632 0.004833 -0.001462 3.45573 6.86955 14.80416 0.010418 -0.004792 -0.002820 1.10341 0.63341 20.73296 0.004596 0.003038 0.011684 1.03445 7.87726 21.98776 -0.002271 -0.007723 -0.006243 4.70865 5.58370 20.73296 0.004596 0.003038 0.011684 4.63969 2.92697 21.98776 -0.002271 -0.007723 -0.006243 1.58137 5.56495 20.64517 -0.010042 -0.001439 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----------------------------------------------------------------------------------- total drift: 0.003859 -0.005672 0.001019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3565273739 eV energy without entropy= -505.3565273739 energy(sigma->0) = -505.35652737 d Force = 0.1123414E-03[ 0.390E-04, 0.186E-03] d Energy = 0.1499121E-03-0.376E-04 d Force = 0.1047636E+02[ 0.105E+02, 0.105E+02] d Ewald = 0.1047636E+02-0.152E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6703538E-03 (-0.7105588E-02) number of electron 320.0000022 magnetization augmentation part 24.3006185 magnetization free energy = -0.499919697494E+03 energy without entropy= -0.499919697494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1400502E-03 (-0.1600375E-03) number of electron 320.0000022 magnetization augmentation part 24.3001724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0043 1.0043 free energy = -0.499919837544E+03 energy without entropy= -0.499919837544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1030452E-04 (-0.3641053E-05) number of electron 320.0000022 magnetization augmentation part 24.3003768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 0.9984 2.1571 free energy = -0.499919827240E+03 energy without entropy= -0.499919827240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8760544E-06 (-0.2573301E-05) number of electron 320.0000022 magnetization augmentation part 24.3003768 magnetization free energy = -0.499919826364E+03 energy without entropy= -0.499919826364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6557 2 -41.6557 3 -44.3782 4 -44.3782 5 -99.7902 6 -96.7255 7 -99.7902 8 -96.7255 9 -79.4997 10 -76.2119 11 -79.4997 12 -76.2119 13 -79.8832 14 -76.2406 15 -79.8832 16 -76.2406 17 -79.1437 18 -76.7700 19 -79.1437 20 -76.7700 21 -79.5163 22 -76.5376 23 -79.5163 24 -76.5376 25 -78.5512 26 -76.9520 27 -78.5512 28 -76.9520 29 -78.0631 30 -77.0091 31 -78.0631 32 -77.0091 33 -77.8461 34 -77.3772 35 -77.8461 36 -77.3772 37 -80.4490 38 -80.4356 39 -80.4490 40 -80.4356 41 -80.5043 42 -80.3404 43 -80.5043 44 -80.3404 45 -81.2330 46 -79.6356 47 -81.2330 48 -79.6356 49 -42.4814 50 -39.9299 51 -42.4814 52 -39.9299 53 -42.1825 54 -39.9225 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0.294E-03 ----------------------------------------------------------------------------------------------- -.606E+02 -.483E+01 0.195E+03 0.384E-12 -.814E-12 0.567E-12 0.606E+02 0.481E+01 -.195E+03 0.973E-02 0.115E-01 -.162E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11509 9.67713 15.15194 -0.011796 -0.005508 0.002611 3.50986 4.72684 15.15194 -0.011796 -0.005508 0.002611 6.76041 9.20629 21.22721 -0.004205 0.005150 0.016158 3.15517 4.25600 21.22721 -0.004205 0.005150 0.016158 3.16458 8.25591 19.03239 0.006497 0.016631 0.006373 4.16271 1.26408 12.82651 0.000161 -0.013095 0.008984 6.76982 3.30562 19.03239 0.006497 0.016631 0.006373 0.55747 6.21438 12.82651 0.000161 -0.013095 0.008984 0.80944 2.51757 18.91720 -0.010877 -0.003489 0.002162 6.65691 6.92630 12.19555 -0.000878 0.003545 -0.007101 4.41467 7.46787 18.91720 -0.010877 -0.003489 0.002162 3.05168 1.97600 12.19555 -0.000878 0.003545 -0.007101 3.11129 8.76080 20.52687 -0.001625 0.002605 -0.010945 4.46200 -0.02726 12.20647 -0.006301 0.007435 -0.008383 6.71652 3.81050 20.52687 -0.001625 0.002605 -0.010945 0.85676 4.92303 12.20647 -0.006301 0.007435 -0.008383 3.14575 9.44482 18.20571 0.004381 -0.010088 0.010459 3.74020 0.96274 14.30899 0.001205 0.000634 -0.009889 6.75098 4.49453 18.20571 0.004381 -0.010088 0.010459 0.13497 5.91303 14.30899 0.001205 0.000634 -0.009889 1.99861 7.36059 18.82550 0.012472 0.012962 0.001845 5.37505 2.14238 12.90175 -0.011410 -0.007589 -0.005587 5.60384 2.41030 18.82550 0.012472 0.012962 0.001845 1.76981 7.09267 12.90175 -0.011410 -0.007589 -0.005587 1.00821 0.53360 16.80288 0.008426 0.009362 0.004565 5.76821 8.55228 13.99411 0.009675 -0.010367 -0.000199 4.61345 5.48390 16.80288 0.008426 0.009362 0.004565 2.16297 3.60199 13.99411 0.009675 -0.010367 -0.000199 1.75771 5.00100 16.25182 -0.008660 -0.017007 -0.008934 5.03750 4.58856 13.89182 -0.010095 -0.010187 0.003419 5.36295 0.05070 16.25182 -0.008660 -0.017007 -0.008934 1.43227 9.53886 13.89182 -0.010095 -0.010187 0.003419 0.59214 7.81393 16.00485 -0.005714 -0.003995 -0.004645 7.06053 1.91859 14.80354 0.001179 -0.007410 -0.002584 4.19738 2.86364 16.00485 -0.005714 -0.003995 -0.004645 3.45529 6.86888 14.80354 0.001179 -0.007410 -0.002584 1.10327 0.63380 20.73302 0.005701 0.004704 0.009222 1.03469 7.87761 21.98780 -0.000857 0.000058 -0.001281 4.70850 5.58409 20.73302 0.005701 0.004704 0.009222 4.63992 2.92732 21.98780 -0.000857 0.000058 -0.001281 1.58165 5.56494 20.64563 -0.004257 0.008671 0.005601 1.63879 3.01249 21.98780 0.008846 0.004254 -0.002232 5.18689 0.61464 20.64563 -0.004257 0.008671 0.005601 5.24402 7.96278 21.98780 0.008846 0.004254 -0.002232 3.01489 5.26061 23.12337 0.004678 0.002574 -0.008214 3.20371 3.45334 19.39480 -0.001781 -0.008176 0.002531 6.62013 0.31032 23.12337 0.004678 0.002574 -0.008214 6.80894 8.40363 19.39480 -0.001781 -0.008176 0.002531 1.12200 1.49709 16.74678 -0.006065 0.002264 -0.001450 6.17140 7.90006 13.32552 -0.005321 -0.004206 -0.000101 4.72724 6.44739 16.74678 -0.006065 0.002264 -0.001450 2.56616 2.94977 13.32552 -0.005321 -0.004206 -0.000101 1.83120 0.16696 17.19195 -0.009021 -0.011574 -0.005811 5.21775 9.09639 13.33109 -0.001651 0.000004 -0.002602 5.43644 5.11725 17.19195 -0.009021 -0.011574 -0.005811 1.61252 4.14609 13.33109 -0.001651 0.000004 -0.002602 1.08415 5.18223 15.52536 -0.003225 -0.000812 0.003849 5.89479 5.07853 14.00731 0.011123 0.001865 -0.003268 4.68938 0.23194 15.52536 -0.003225 -0.000812 0.003849 2.28955 0.12824 14.00731 0.011123 0.001865 -0.003268 1.71088 5.78922 16.82114 0.002554 0.011010 0.008077 5.19159 3.77697 13.33779 0.006271 0.005701 -0.008766 5.31612 0.83893 16.82114 0.002554 0.011010 0.008077 1.58635 8.72726 13.33779 0.006271 0.005701 -0.008766 1.55095 7.87571 15.80602 0.000666 -0.002218 -0.000801 6.42692 2.01533 14.00790 -0.003445 -0.003355 -0.009521 5.15619 2.92542 15.80602 0.000666 -0.002218 -0.000801 2.82169 6.96563 14.00790 -0.003445 -0.003355 -0.009521 0.29775 7.10660 15.32507 0.002045 0.005936 0.004154 0.67037 2.40074 14.52780 -0.002556 0.003858 -0.010559 3.90299 2.15631 15.32507 0.002045 0.005936 0.004154 4.27560 7.35103 14.52780 -0.002556 0.003858 -0.010559 0.96589 1.23180 19.92998 0.000228 0.002916 -0.003570 0.97407 6.97713 21.57020 0.002016 0.005868 0.003547 4.57112 6.18210 19.92998 0.000228 0.002916 -0.003570 4.57930 2.02684 21.57020 0.002016 0.005868 0.003547 1.91354 0.08261 20.53906 0.000466 0.003682 -0.001506 1.87754 8.20594 21.56008 0.003335 -0.000231 -0.000865 5.51877 5.03291 20.53906 0.000466 0.003682 -0.001506 5.48277 3.25564 21.56008 0.003335 -0.000231 -0.000865 0.76227 5.03355 20.45525 0.003273 0.001823 0.001755 0.79091 3.30123 21.54697 0.002448 -0.000590 0.003586 4.36751 0.08325 20.45525 0.003273 0.001823 0.001755 4.39614 8.25152 21.54697 0.002448 -0.000590 0.003586 1.75855 6.14998 19.83448 -0.004223 -0.000448 0.000804 1.65341 2.05230 21.74106 0.001583 0.003727 0.004863 5.36379 1.19968 19.83448 -0.004223 -0.000448 0.000804 5.25865 7.00260 21.74106 0.001583 0.003727 0.004863 2.48448 6.08025 23.11214 0.008871 -0.000651 0.001599 2.36636 3.18211 18.94276 0.003087 -0.002978 0.000509 6.08971 1.12996 23.11214 0.008871 -0.000651 0.001599 5.97160 8.13241 18.94276 0.003087 -0.002978 0.000509 6.18900 9.61933 23.76537 -0.002345 -0.004950 0.014366 0.37738 8.10004 18.87192 0.005119 0.001684 -0.002225 2.58377 4.66904 23.76537 -0.002345 -0.004950 0.014366 3.98262 3.14975 18.87192 0.005119 0.001684 -0.002225 ----------------------------------------------------------------------------------- total drift: -0.001990 0.000438 -0.005703 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3569043930 eV energy without entropy= -505.3569043930 energy(sigma->0) = -505.35690439 d Force = 0.3485385E-03[ 0.209E-03, 0.488E-03] d Energy = 0.3770192E-03-0.285E-04 d Force = 0.6722656E+01[ 0.672E+01, 0.672E+01] d Ewald = 0.6722657E+01-0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000377 1 .order -0.000349 -0.000488 -0.000209 (g-gl).g = 0.989E-03 g.g = 0.155E-02 gl.gl = 0.167E-02 g(Force) = 0.155E-02 g(Stress)= 0.000E+00 ortho = 0.166E-03 gamma = 0.59277 trial = 0.29693 opt step = 0.51886 (harmonic = 0.51886) maximal distance =0.00137898 next E = -505.356954 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3429256E-03 (-0.3993752E-02) number of electron 320.0000022 magnetization augmentation part 24.3012826 magnetization free energy = -0.499920170165E+03 energy without entropy= -0.499920170165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8045523E-04 (-0.9114893E-04) number of electron 320.0000022 magnetization augmentation part 24.3008894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 1.0204 free energy = -0.499920250621E+03 energy without entropy= -0.499920250621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6040093E-05 (-0.1970391E-05) number of electron 320.0000022 magnetization augmentation part 24.3008894 magnetization free energy = -0.499920244581E+03 energy without entropy= -0.499920244581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6546 2 -41.6546 3 -44.3772 4 -44.3772 5 -99.7899 6 -96.7264 7 -99.7899 8 -96.7264 9 -79.4988 10 -76.2163 11 -79.4988 12 -76.2163 13 -79.8819 14 -76.2402 15 -79.8819 16 -76.2402 17 -79.1423 18 -76.7673 19 -79.1423 20 -76.7673 21 -79.5164 22 -76.5391 23 -79.5164 24 -76.5391 25 -78.5502 26 -76.9519 27 -78.5502 28 -76.9519 29 -78.0625 30 -77.0068 31 -78.0625 32 -77.0068 33 -77.8439 34 -77.3766 35 -77.8439 36 -77.3766 37 -80.4479 38 -80.4356 39 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80738.34749 81190.06632-87806.60533 -489.52230 149.94318 599.90326 Hartree 85492.40679 85858.37805-79974.98073 -337.25492 79.36872 343.06587 E(xc) -1471.37883 -1470.92433 -1474.34185 -0.57062 0.14193 1.81138 Local ************************163420.15237 816.24607 -209.53047 -899.09034 n-local -841.59237 -836.51971 -859.05468 -2.81070 -2.46475 2.63640 augment 207.71470 208.52123 219.72562 0.45118 -1.42179 -2.58133 Kinetic 6078.27714 6081.22641 6266.75872 9.64964 -15.32336 -45.32130 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80631 -6.84601 -5.86164 0.15204 -0.12112 0.15610 ------------------------------------------------------------------------------------- Total 5.66045 4.19531 -1.46887 -3.65961 0.59235 0.58005 in kB 4.88611 3.62140 -1.26793 -3.15898 0.51132 0.50070 external pressure = 2.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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-.384E+02 -.534E+02 0.249E+03 0.354E+01 0.528E+01 -.553E+01 -.406E-03 0.106E-03 0.451E-03 -.339E+02 0.195E+02 -.425E+01 0.402E+02 -.219E+02 0.296E-01 -.632E+01 0.239E+01 0.420E+01 -.243E-03 -.304E-03 -.749E-03 ----------------------------------------------------------------------------------------------- -.605E+02 -.488E+01 0.195E+03 -.185E-12 0.117E-12 -.407E-12 0.606E+02 0.488E+01 -.195E+03 -.482E-01 -.442E-02 -.636E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11487 9.67702 15.15197 -0.009197 -0.005853 0.002237 3.50963 4.72672 15.15197 -0.009197 -0.005853 0.002237 6.76049 9.20645 21.22762 -0.003851 0.005093 0.013855 3.15526 4.25616 21.22762 -0.003851 0.005093 0.013855 3.16459 8.25614 19.03249 0.011537 0.025843 0.009153 4.16242 1.26420 12.82609 0.008577 -0.032838 0.023290 6.76982 3.30585 19.03249 0.011537 0.025843 0.009153 0.55719 6.21450 12.82609 0.008577 -0.032838 0.023290 0.80926 2.51789 18.91730 -0.001956 -0.008588 0.001698 6.65692 6.92619 12.19549 -0.015965 0.013410 -0.016549 4.41449 7.46818 18.91730 -0.001956 -0.008588 0.001698 3.05168 1.97590 12.19549 -0.015965 0.013410 -0.016549 3.11141 8.76115 20.52684 -0.002552 0.003495 -0.007264 4.46167 -0.02723 12.20629 -0.007207 0.005384 -0.010638 6.71665 3.81085 20.52684 -0.002552 0.003495 -0.007264 0.85644 4.92307 12.20629 -0.007207 0.005384 -0.010638 3.14601 9.44496 18.20585 0.003217 -0.005558 0.007279 3.74013 0.96277 14.30870 0.000715 0.002275 -0.010647 6.75124 4.49467 18.20585 0.003217 -0.005558 0.007279 0.13490 5.91307 14.30870 0.000715 0.002275 -0.010647 1.99889 7.36100 18.82571 0.002276 0.006174 0.001071 5.37476 2.14202 12.90133 -0.003711 0.001289 -0.007294 5.60412 2.41070 18.82571 0.002276 0.006174 0.001071 1.76952 7.09232 12.90133 -0.003711 0.001289 -0.007294 1.00832 0.53345 16.80267 0.007910 0.009170 0.004257 5.76820 8.55230 13.99414 0.009885 -0.012585 -0.005281 4.61356 5.48374 16.80267 0.007910 0.009170 0.004257 2.16297 3.60200 13.99414 0.009885 -0.012585 -0.005281 1.75759 5.00096 16.25160 -0.009983 -0.021247 -0.012114 5.03770 4.58832 13.89222 -0.012831 -0.036405 -0.012504 5.36282 0.05066 16.25160 -0.009983 -0.021247 -0.012114 1.43247 9.53861 13.89222 -0.012831 -0.036405 -0.012504 0.59227 7.81387 16.00476 -0.018222 -0.010347 -0.007298 7.06020 1.91809 14.80308 -0.007483 -0.011234 -0.003813 4.19750 2.86357 16.00476 -0.018222 -0.010347 -0.007298 3.45496 6.86838 14.80308 -0.007483 -0.011234 -0.003813 1.10315 0.63409 20.73307 0.005761 0.006886 0.007725 1.03486 7.87787 21.98782 0.000812 0.006277 0.001665 4.70839 5.58439 20.73307 0.005761 0.006886 0.007725 4.64010 2.92758 21.98782 0.000812 0.006277 0.001665 1.58186 5.56493 20.64597 0.000204 0.015349 0.001952 1.63888 3.01260 21.98799 0.008508 0.008970 -0.000347 5.18710 0.61463 20.64597 0.000204 0.015349 0.001952 5.24412 7.96290 21.98799 0.008508 0.008970 -0.000347 3.01519 5.26065 23.12353 0.001984 0.004805 -0.005418 3.20395 3.45330 19.39533 -0.013889 -0.016878 -0.010594 6.62043 0.31035 23.12353 0.001984 0.004805 -0.005418 6.80919 8.40359 19.39533 -0.013889 -0.016878 -0.010594 1.12182 1.49699 16.74669 -0.005272 0.001596 -0.001177 6.17127 7.90007 13.32533 -0.006672 -0.001448 0.003618 4.72705 6.44729 16.74669 -0.005272 0.001596 -0.001177 2.56603 2.94978 13.32533 -0.006672 -0.001448 0.003618 1.83151 0.16681 17.19133 -0.009363 -0.010674 -0.005484 5.21766 9.09638 13.33118 -0.001718 0.000419 -0.002016 5.43674 5.11710 17.19133 -0.009363 -0.010674 -0.005484 1.61242 4.14609 13.33118 -0.001718 0.000419 -0.002016 1.08401 5.18224 15.52516 -0.003119 -0.000640 0.003608 5.89493 5.07810 14.00714 0.017666 0.006942 -0.001022 4.68924 0.23195 15.52516 -0.003119 -0.000640 0.003608 2.28969 0.12780 14.00714 0.017666 0.006942 -0.001022 1.71050 5.78885 16.82119 0.002316 0.015055 0.010483 5.19169 3.77636 13.33749 0.001580 0.025738 0.005890 5.31574 0.83855 16.82119 0.002316 0.015055 0.010483 1.58645 8.72665 13.33749 0.001580 0.025738 0.005890 1.55077 7.87539 15.80556 0.011523 -0.000593 -0.002451 6.42644 2.01485 14.00747 -0.001517 -0.003596 -0.007547 5.15600 2.92510 15.80556 0.011523 -0.000593 -0.002451 2.82121 6.96514 14.00747 -0.001517 -0.003596 -0.007547 0.29753 7.10648 15.32484 0.003629 0.009489 0.007783 0.66982 2.40023 14.52733 0.003329 0.006815 -0.011990 3.90276 2.15618 15.32484 0.003629 0.009489 0.007783 4.27505 7.35053 14.52733 0.003329 0.006815 -0.011990 0.96577 1.23217 19.92999 0.000275 0.001378 -0.001914 0.97418 6.97746 21.57054 0.001170 0.000031 0.000970 4.57101 6.18246 19.92999 0.000275 0.001378 -0.001914 4.57941 2.02717 21.57054 0.001170 0.000031 0.000970 1.91355 0.08308 20.53913 -0.000077 0.003405 -0.001643 1.87765 8.20615 21.55992 0.003448 0.000093 -0.000897 5.51878 5.03337 20.53913 -0.000077 0.003405 -0.001643 5.48289 3.25585 21.55992 0.003448 0.000093 -0.000897 0.76246 5.03378 20.45552 0.000275 -0.000529 0.000924 0.79103 3.30145 21.54724 0.001722 0.000166 0.003084 4.36769 0.08349 20.45552 0.000275 -0.000529 0.000924 4.39626 8.25174 21.54724 0.001722 0.000166 0.003084 1.75875 6.15022 19.83481 -0.005017 -0.004280 0.005367 1.65336 2.05259 21.74112 0.002275 -0.001641 0.003732 5.36399 1.19993 19.83481 -0.005017 -0.004280 0.005367 5.25860 7.00288 21.74112 0.002275 -0.001641 0.003732 2.48494 6.08050 23.11273 0.011140 -0.004107 0.000744 2.36619 3.18190 18.94297 0.020512 0.003034 0.010613 6.09018 1.13020 23.11273 0.011140 -0.004107 0.000744 5.97142 8.13219 18.94297 0.020512 0.003034 0.010613 6.18933 9.61937 23.76561 -0.001411 -0.004018 0.013064 0.37775 8.09983 18.87237 -0.001233 0.004481 0.001840 2.58409 4.66907 23.76561 -0.001411 -0.004018 0.013064 3.98298 3.14954 18.87237 -0.001233 0.004481 0.001840 ----------------------------------------------------------------------------------- total drift: 0.003262 0.001408 -0.000493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3570060844 eV energy without entropy= -505.3570060844 energy(sigma->0) = -505.35700608 d Force = 0.9125440E-04[ 0.264E-04, 0.156E-03] d Energy = 0.1016914E-03-0.104E-04 d Force = 0.5024127E+01[ 0.502E+01, 0.502E+01] d Ewald = 0.5024127E+01-0.164E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6991211E-03 (-0.1023997E-01) number of electron 320.0000022 magnetization augmentation part 24.3020710 magnetization free energy = -0.499920949742E+03 energy without entropy= -0.499920949742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1939417E-03 (-0.2214432E-03) number of electron 320.0000022 magnetization augmentation part 24.3016732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 0.9225 free energy = -0.499921143683E+03 energy without entropy= -0.499921143683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1291319E-04 (-0.4571141E-05) number of electron 320.0000022 magnetization augmentation part 24.3018494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 1.0044 1.9786 free energy = -0.499921130770E+03 energy without entropy= -0.499921130770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3724592E-05 (-0.4054055E-05) number of electron 320.0000022 magnetization augmentation part 24.3018494 magnetization free energy = -0.499921127046E+03 energy without entropy= -0.499921127046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6527 2 -41.6527 3 -44.3763 4 -44.3763 5 -99.7868 6 -96.7232 7 -99.7868 8 -96.7232 9 -79.4964 10 -76.2080 11 -79.4964 12 -76.2080 13 -79.8819 14 -76.2387 15 -79.8819 16 -76.2387 17 -79.1418 18 -76.7692 19 -79.1418 20 -76.7692 21 -79.5140 22 -76.5375 23 -79.5140 24 -76.5375 25 -78.5502 26 -76.9520 27 -78.5502 28 -76.9520 29 -78.0630 30 -77.0049 31 -78.0630 32 -77.0049 33 -77.8435 34 -77.3769 35 -77.8435 36 -77.3769 37 -80.4468 38 -80.4360 39 -80.4468 40 -80.4360 41 -80.5035 42 -80.3418 43 -80.5035 44 -80.3418 45 -81.2355 46 -79.6303 47 -81.2355 48 -79.6303 49 -42.4814 50 -39.9299 51 -42.4814 52 -39.9299 53 -42.1835 54 -39.9220 55 -42.1835 56 -39.9220 57 -41.0901 58 -40.3676 59 -41.0901 60 -40.3676 61 -42.0922 62 -40.2995 63 -42.0922 64 -40.2995 65 -41.8096 66 -40.2068 67 -41.8096 68 -40.2068 69 -40.6423 70 -40.9258 71 -40.6423 72 -40.9258 73 -43.3685 74 -43.9271 75 -43.3685 76 -43.9271 77 -43.7762 78 -43.8010 79 -43.7762 80 -43.8010 81 -43.9144 82 -43.7511 83 -43.9144 84 -43.7511 85 -43.3130 86 -43.8198 87 -43.3130 88 -43.8198 89 -45.0104 90 -42.9561 91 -45.0104 92 -42.9561 93 -45.0511 94 -43.0220 95 -45.0511 96 -43.0220 E-fermi : -2.3304 XC(G=0): -4.2077 alpha+bet : -3.1374 Fermi energy: -2.3304053904 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2380 2.00000 2 -28.2193 2.00000 3 -25.9526 2.00000 4 -25.9378 2.00000 5 -25.4446 2.00000 6 -25.3602 2.00000 7 -25.2423 2.00000 8 -25.1926 2.00000 9 -25.1704 2.00000 10 -25.1684 2.00000 11 -25.1647 2.00000 12 -24.9321 2.00000 13 -24.8073 2.00000 14 -24.7618 2.00000 15 -24.3512 2.00000 16 -24.3461 2.00000 17 -24.1099 2.00000 18 -24.0756 2.00000 19 -24.0569 2.00000 20 -24.0471 2.00000 21 -23.8240 2.00000 22 -23.7280 2.00000 23 -23.2810 2.00000 24 -23.2611 2.00000 25 -22.8383 2.00000 26 -22.8195 2.00000 27 -22.5146 2.00000 28 -22.4783 2.00000 29 -22.0206 2.00000 30 -22.0047 2.00000 31 -21.7891 2.00000 32 -21.7240 2.00000 33 -21.6232 2.00000 34 -21.5687 2.00000 35 -21.1421 2.00000 36 -20.9670 2.00000 37 -20.9169 2.00000 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6.1110 0.00000 224 6.1163 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 3.009 9.687 0.001 0.001 -0.001 0.002 0.003 -0.003 9.687 30.977 0.003 0.005 -0.006 0.007 0.010 -0.013 0.001 0.003 6.910 -0.001 -0.001 10.346 -0.002 -0.002 0.001 0.005 -0.001 6.910 0.001 -0.002 10.347 0.003 -0.001 -0.006 -0.001 0.001 6.910 -0.002 0.003 10.345 0.002 0.007 10.346 -0.002 -0.002 14.569 -0.003 -0.003 0.003 0.010 -0.002 10.347 0.003 -0.003 14.570 0.005 -0.003 -0.013 -0.002 0.003 10.345 -0.003 0.005 14.567 -0.001 -0.002 -0.004 0.001 0.003 -0.004 0.001 0.003 -0.001 -0.003 0.003 0.002 0.001 0.004 0.003 0.001 0.000 0.001 -0.001 0.004 0.002 -0.001 0.004 0.002 0.002 0.005 0.001 -0.004 0.004 0.001 -0.005 0.004 -0.001 -0.002 -0.001 0.000 -0.004 -0.001 0.000 -0.004 total augmentation 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0.001 -0.002 0.001 0.012 0.005 0.001 0.043 -0.016 0.020 -0.001 -0.005 -0.004 0.001 0.001 0.001 -0.000 0.001 0.011 0.006 -0.016 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288608 Edisp (eV): -5.43621 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 80728.23795 81180.79667-87795.55722 -489.51909 150.23092 599.24789 Hartree 85483.11218 85849.08190-79964.67678 -337.20901 79.46781 342.93926 E(xc) -1471.39629 -1470.94176 -1474.35593 -0.57042 0.14297 1.80865 Local ************************163398.85563 816.13243 -209.87099 -898.41419 n-local -841.62168 -836.50016 -859.04509 -2.79818 -2.46841 2.62013 augment 207.72748 208.53362 219.73228 0.45546 -1.42383 -2.57658 Kinetic 6078.43889 6081.30802 6266.72982 9.69238 -15.35103 -45.20102 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80642 -6.84633 -5.86138 0.15190 -0.12125 0.15568 ------------------------------------------------------------------------------------- Total 5.64807 4.28593 -1.44002 -3.66452 0.60620 0.57982 in kB 4.87543 3.69962 -1.24303 -3.16322 0.52328 0.50050 external pressure = 2.44 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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-.377E-03 0.547E-03 0.370E+02 0.152E+02 -.909E+01 -.436E+02 -.172E+02 0.556E+01 0.661E+01 0.206E+01 0.351E+01 -.906E-04 0.223E-03 0.178E-03 0.349E+02 0.481E+02 -.243E+03 -.384E+02 -.533E+02 0.249E+03 0.353E+01 0.527E+01 -.552E+01 0.198E-03 0.282E-03 0.965E-04 -.338E+02 0.194E+02 -.428E+01 0.401E+02 -.218E+02 0.700E-01 -.631E+01 0.239E+01 0.419E+01 -.176E-03 0.277E-03 0.190E-03 0.349E+02 0.481E+02 -.243E+03 -.384E+02 -.533E+02 0.249E+03 0.353E+01 0.527E+01 -.552E+01 0.198E-03 0.282E-03 0.965E-04 -.338E+02 0.194E+02 -.428E+01 0.401E+02 -.218E+02 0.700E-01 -.631E+01 0.239E+01 0.419E+01 -.176E-03 0.277E-03 0.190E-03 ----------------------------------------------------------------------------------------------- -.604E+02 -.496E+01 0.195E+03 0.320E-12 0.167E-12 -.214E-11 0.604E+02 0.495E+01 -.195E+03 0.822E-03 0.100E-01 0.642E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11442 9.67676 15.15205 -0.003656 -0.006596 -0.000304 3.50918 4.72647 15.15205 -0.003656 -0.006596 -0.000304 6.76054 9.20676 21.22840 -0.001729 0.004338 0.006660 3.15530 4.25646 21.22840 -0.001729 0.004338 0.006660 3.16479 8.25688 19.03278 0.010552 0.003059 0.012945 4.16218 1.26383 12.82591 -0.011389 -0.006743 0.008361 6.77002 3.30658 19.03278 0.010552 0.003059 0.012945 0.55694 6.21412 12.82591 -0.011389 -0.006743 0.008361 0.80899 2.51817 18.91745 0.010254 -0.012603 0.002147 6.65666 6.92627 12.19512 -0.008533 0.006187 -0.008179 4.41423 7.46846 18.91745 0.010254 -0.012603 0.002147 3.05143 1.97598 12.19512 -0.008533 0.006187 -0.008179 3.11154 8.76168 20.52669 -0.001847 0.006811 0.005747 4.46111 -0.02709 12.20588 -0.001001 -0.017331 -0.013802 6.71678 3.81138 20.52669 -0.001847 0.006811 0.005747 0.85588 4.92321 12.20588 -0.001001 -0.017331 -0.013802 3.14641 9.44507 18.20616 0.001530 0.018836 -0.009967 3.74005 0.96286 14.30814 -0.002309 -0.003856 0.001034 6.75165 4.49477 18.20616 0.001530 0.018836 -0.009967 0.13481 5.91315 14.30814 -0.002309 -0.003856 0.001034 1.99930 7.36165 18.82602 -0.009724 -0.000227 0.000342 5.37430 2.14156 12.90065 0.009581 0.007702 -0.002599 5.60453 2.41135 18.82602 -0.009724 -0.000227 0.000342 1.76907 7.09185 12.90065 0.009581 0.007702 -0.002599 1.00860 0.53339 16.80245 -0.003949 0.003657 0.000116 5.76836 8.55211 13.99408 -0.002539 -0.001541 -0.007746 4.61384 5.48368 16.80245 -0.003949 0.003657 0.000116 2.16313 3.60181 13.99408 -0.002539 -0.001541 -0.007746 1.75725 5.00055 16.25111 -0.007629 0.000829 0.011562 5.03777 4.58739 13.89256 0.007324 -0.022885 -0.010830 5.36249 0.05026 16.25111 -0.007629 0.000829 0.011562 1.43253 9.53769 13.89256 0.007324 -0.022885 -0.010830 0.59213 7.81361 16.00451 -0.010780 -0.008486 -0.004687 7.05963 1.91723 14.80239 -0.002865 -0.005093 -0.005202 4.19736 2.86331 16.00451 -0.010780 -0.008486 -0.004687 3.45439 6.86753 14.80239 -0.002865 -0.005093 -0.005202 1.10310 0.63460 20.73326 0.006182 0.008130 0.003348 1.03511 7.87833 21.98788 0.002535 0.010276 0.004455 4.70833 5.58489 20.73326 0.006182 0.008130 0.003348 4.64035 2.92804 21.98788 0.002535 0.010276 0.004455 1.58215 5.56517 20.64647 -0.001780 0.015701 -0.000910 1.63915 3.01291 21.98823 0.004897 0.009287 0.000782 5.18738 0.61487 20.64647 -0.001780 0.015701 -0.000910 5.24438 7.96321 21.98823 0.004897 0.009287 0.000782 3.01563 5.26078 23.12365 -0.004418 -0.008993 0.009035 3.20405 3.45297 19.39587 -0.008789 -0.017494 -0.012867 6.62087 0.31048 23.12365 -0.004418 -0.008993 0.009035 6.80929 8.40326 19.39587 -0.008789 -0.017494 -0.012867 1.12148 1.49688 16.74654 -0.001531 0.006335 -0.000197 6.17098 7.90006 13.32514 -0.001775 -0.007335 -0.002230 4.72672 6.44718 16.74654 -0.001531 0.006335 -0.000197 2.56575 2.94977 13.32514 -0.001775 -0.007335 -0.002230 1.83177 0.16643 17.19041 -0.003187 -0.009132 -0.002474 5.21750 9.09638 13.33126 0.002695 -0.004141 0.002042 5.43700 5.11673 17.19041 -0.003187 -0.009132 -0.002474 1.61226 4.14608 13.33126 0.002695 -0.004141 0.002042 1.08377 5.18224 15.52495 -0.007091 -0.000210 -0.001228 5.89541 5.07763 14.00690 -0.000958 -0.001630 -0.001825 4.68900 0.23195 15.52495 -0.007091 -0.000210 -0.001228 2.29017 0.12734 14.00690 -0.000958 -0.001630 -0.001825 1.71003 5.78858 16.82144 0.003501 -0.006185 -0.005357 5.19185 3.77596 13.33718 -0.000686 0.024378 0.006017 5.31526 0.83829 16.82144 0.003501 -0.006185 -0.005357 1.58661 8.72626 13.33718 -0.000686 0.024378 0.006017 1.55071 7.87495 15.80489 0.005348 0.000178 -0.001121 6.42576 2.01414 14.00677 -0.001541 -0.004188 -0.007108 5.15594 2.92466 15.80489 0.005348 0.000178 -0.001121 2.82053 6.96443 14.00677 -0.001541 -0.004188 -0.007108 0.29728 7.10646 15.32466 0.001887 0.007967 0.006005 0.66913 2.39965 14.52650 0.000503 0.003694 -0.009828 3.90251 2.15616 15.32466 0.001887 0.007967 0.006005 4.27436 7.34995 14.52650 0.000503 0.003694 -0.009828 0.96562 1.23268 19.92998 0.000117 -0.000489 0.001783 0.97434 6.97790 21.57100 0.000352 -0.004911 -0.001505 4.57086 6.18297 19.92998 0.000117 -0.000489 0.001783 4.57958 2.02761 21.57100 0.000352 -0.004911 -0.001505 1.91357 0.08376 20.53920 -0.001033 0.003371 -0.001204 1.87787 8.20643 21.55969 0.002467 0.000691 -0.000513 5.51880 5.03406 20.53920 -0.001033 0.003371 -0.001204 5.48310 3.25614 21.55969 0.002467 0.000691 -0.000513 0.76271 5.03409 20.45590 0.000403 -0.000492 0.001176 0.79122 3.30174 21.54765 0.001869 0.001452 0.002833 4.36795 0.08379 20.45590 0.000403 -0.000492 0.001176 4.39646 8.25204 21.54765 0.001869 0.001452 0.002833 1.75894 6.15048 19.83535 -0.003951 -0.003493 0.004760 1.65333 2.05294 21.74126 0.003504 -0.004494 0.002745 5.36417 1.20019 19.83535 -0.003951 -0.003493 0.004760 5.25856 7.00324 21.74126 0.003504 -0.004494 0.002745 2.48576 6.08076 23.11354 0.008792 -0.000029 -0.000165 2.36629 3.18166 18.94342 0.021978 0.002789 0.010534 6.09099 1.13047 23.11354 0.008792 -0.000029 -0.000165 5.97153 8.13195 18.94342 0.021978 0.002789 0.010534 6.18975 9.61935 23.76614 0.006565 0.006323 0.001632 0.37822 8.09962 18.87299 -0.008146 0.006588 0.005789 2.58451 4.66906 23.76614 0.006565 0.006323 0.001632 3.98345 3.14933 18.87299 -0.008146 0.006588 0.005789 ----------------------------------------------------------------------------------- total drift: 0.004108 0.001287 0.011503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3573337414 eV energy without entropy= -505.3573337414 energy(sigma->0) = -505.35733374 d Force = 0.3051085E-03[ 0.166E-03, 0.444E-03] d Energy = 0.3276571E-03-0.225E-04 d Force = 0.8331061E+01[ 0.833E+01, 0.833E+01] d Ewald = 0.8331061E+01 0.143E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000328 1 .order -0.000305 -0.000444 -0.000166 (g-gl).g = 0.136E-02 g.g = 0.120E-02 gl.gl = 0.155E-02 g(Force) = 0.120E-02 g(Stress)= 0.000E+00 ortho = 0.119E-03 gamma = 0.87879 trial = 0.34132 opt step = 0.54593 (harmonic = 0.54593) maximal distance =0.00130424 next E = -505.357361 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3412274E-03 (-0.3729299E-02) number of electron 320.0000022 magnetization augmentation part 24.3025172 magnetization free energy = -0.499921471998E+03 energy without entropy= -0.499921471998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7427693E-04 (-0.8427342E-04) number of electron 320.0000022 magnetization augmentation part 24.3022684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 0.9033 free energy = -0.499921546275E+03 energy without entropy= -0.499921546275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5185742E-05 (-0.1603519E-05) number of electron 320.0000022 magnetization augmentation part 24.3022684 magnetization free energy = -0.499921541089E+03 energy without entropy= -0.499921541089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6521 2 -41.6521 3 -44.3764 4 -44.3764 5 -99.7869 6 -96.7229 7 -99.7869 8 -96.7229 9 -79.4945 10 -76.2064 11 -79.4945 12 -76.2064 13 -79.8831 14 -76.2401 15 -79.8831 16 -76.2401 17 -79.1427 18 -76.7692 19 -79.1427 20 -76.7692 21 -79.5109 22 -76.5356 23 -79.5109 24 -76.5356 25 -78.5497 26 -76.9516 27 -78.5497 28 -76.9516 29 -78.0636 30 -77.0027 31 -78.0636 32 -77.0027 33 -77.8429 34 -77.3758 35 -77.8429 36 -77.3758 37 -80.4465 38 -80.4367 39 -80.4465 40 -80.4367 41 -80.5044 42 -80.3436 43 -80.5044 44 -80.3436 45 -81.2376 46 -79.6288 47 -81.2376 48 -79.6288 49 -42.4820 50 -39.9302 51 -42.4820 52 -39.9302 53 -42.1849 54 -39.9208 55 -42.1849 56 -39.9208 57 -41.0921 58 -40.3626 59 -41.0921 60 -40.3626 61 -42.0873 62 -40.2992 63 -42.0873 64 -40.2992 65 -41.8078 66 -40.2059 67 -41.8078 68 -40.2059 69 -40.6436 70 -40.9243 71 -40.6436 72 -40.9243 73 -43.3668 74 -43.9282 75 -43.3668 76 -43.9282 77 -43.7760 78 -43.8014 79 -43.7760 80 -43.8014 81 -43.9143 82 -43.7521 83 -43.9143 84 -43.7521 85 -43.3131 86 -43.8204 87 -43.3131 88 -43.8204 89 -45.0123 90 -42.9548 91 -45.0123 92 -42.9548 93 -45.0495 94 -43.0191 95 -45.0495 96 -43.0191 E-fermi : -2.3324 XC(G=0): -4.2093 alpha+bet : -3.1374 Fermi energy: -2.3324104253 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2405 2.00000 2 -28.2219 2.00000 3 -25.9535 2.00000 4 -25.9387 2.00000 5 -25.4453 2.00000 6 -25.3608 2.00000 7 -25.2425 2.00000 8 -25.1938 2.00000 9 -25.1708 2.00000 10 -25.1697 2.00000 11 -25.1655 2.00000 12 -24.9327 2.00000 13 -24.8077 2.00000 14 -24.7623 2.00000 15 -24.3508 2.00000 16 -24.3455 2.00000 17 -24.1088 2.00000 18 -24.0748 2.00000 19 -24.0574 2.00000 20 -24.0480 2.00000 21 -23.8262 2.00000 22 -23.7298 2.00000 23 -23.2812 2.00000 24 -23.2614 2.00000 25 -22.8377 2.00000 26 -22.8188 2.00000 27 -22.5142 2.00000 28 -22.4779 2.00000 29 -22.0197 2.00000 30 -22.0036 2.00000 31 -21.7882 2.00000 32 -21.7216 2.00000 33 -21.6215 2.00000 34 -21.5674 2.00000 35 -21.1417 2.00000 36 -20.9676 2.00000 37 -20.9166 2.00000 38 -20.8010 2.00000 39 -20.7570 2.00000 40 -20.6987 2.00000 41 -14.5313 2.00000 42 -14.1681 2.00000 43 -13.7658 2.00000 44 -13.7271 2.00000 45 -13.5767 2.00000 46 -13.4820 2.00000 47 -13.2216 2.00000 48 -12.8938 2.00000 49 -12.6619 2.00000 50 -12.6403 2.00000 51 -12.6177 2.00000 52 -12.4980 2.00000 53 -12.3592 2.00000 54 -12.3255 2.00000 55 -11.7087 2.00000 56 -11.6695 2.00000 57 -11.5873 2.00000 58 -11.4782 2.00000 59 -11.4312 2.00000 60 -11.4073 2.00000 61 -11.3057 2.00000 62 -10.9408 2.00000 63 -10.8824 2.00000 64 -10.8471 2.00000 65 -10.6988 2.00000 66 -10.6470 2.00000 67 -10.5420 2.00000 68 -10.5396 2.00000 69 -10.3470 2.00000 70 -10.3242 2.00000 71 -10.2787 2.00000 72 -10.2148 2.00000 73 -10.1263 2.00000 74 -10.0505 2.00000 75 -9.9529 2.00000 76 -9.9122 2.00000 77 -9.9015 2.00000 78 -9.7402 2.00000 79 -9.7365 2.00000 80 -9.7033 2.00000 81 -9.5896 2.00000 82 -9.4801 2.00000 83 -9.4476 2.00000 84 -9.3672 2.00000 85 -9.2985 2.00000 86 -9.0927 2.00000 87 -8.7123 2.00000 88 -8.5864 2.00000 89 -8.5624 2.00000 90 -8.4218 2.00000 91 -8.4157 2.00000 92 -8.2761 2.00000 93 -8.2692 2.00000 94 -8.2035 2.00000 95 -8.0885 2.00000 96 -8.0664 2.00000 97 -7.9981 2.00000 98 -7.9412 2.00000 99 -7.8356 2.00000 100 -7.7965 2.00000 101 -7.7104 2.00000 102 -7.6890 2.00000 103 -7.6708 2.00000 104 -7.6633 2.00000 105 -7.6584 2.00000 106 -7.6113 2.00000 107 -7.5543 2.00000 108 -7.5421 2.00000 109 -7.4693 2.00000 110 -7.4619 2.00000 111 -7.4593 2.00000 112 -7.3846 2.00000 113 -7.3250 2.00000 114 -7.3030 2.00000 115 -7.2670 2.00000 116 -7.2368 2.00000 117 -7.2329 2.00000 118 -7.0686 2.00000 119 -7.0625 2.00000 120 -6.8427 2.00000 121 -6.7366 2.00000 122 -6.7104 2.00000 123 -6.5755 2.00000 124 -6.4796 2.00000 125 -6.4253 2.00000 126 -6.2807 2.00000 127 -6.1294 2.00000 128 -5.9964 2.00000 129 -5.9796 2.00000 130 -5.8870 2.00000 131 -5.8117 2.00000 132 -5.7258 2.00000 133 -5.5778 2.00000 134 -5.4758 2.00000 135 -5.3452 2.00000 136 -5.2588 2.00000 137 -5.2058 2.00000 138 -5.1337 2.00000 139 -5.0702 2.00000 140 -4.9069 2.00000 141 -4.8752 2.00000 142 -4.8046 2.00000 143 -4.7183 2.00000 144 -4.6008 2.00000 145 -4.5668 2.00000 146 -4.4540 2.00000 147 -4.4540 2.00000 148 -4.4309 2.00000 149 -4.4185 2.00000 150 -4.3226 2.00000 151 -4.2201 2.00000 152 -4.2022 2.00000 153 -3.8630 2.00000 154 -3.7812 2.00000 155 -2.9896 2.00000 156 -2.9639 2.00000 157 -2.9409 2.00000 158 -2.8548 2.00000 159 -2.6262 2.00000 160 -2.6172 2.00000 161 -1.1075 0.00000 162 0.1899 0.00000 163 0.3646 0.00000 164 0.8013 0.00000 165 1.3875 0.00000 166 1.5222 0.00000 167 2.0298 0.00000 168 2.1336 0.00000 169 2.2537 0.00000 170 2.2650 0.00000 171 2.3690 0.00000 172 2.5296 0.00000 173 2.6584 0.00000 174 2.7549 0.00000 175 2.9027 0.00000 176 3.0032 0.00000 177 3.0984 0.00000 178 3.1248 0.00000 179 3.1718 0.00000 180 3.3148 0.00000 181 3.3446 0.00000 182 3.4032 0.00000 183 3.4658 0.00000 184 3.5863 0.00000 185 3.6294 0.00000 186 3.7915 0.00000 187 3.8364 0.00000 188 3.9017 0.00000 189 3.9342 0.00000 190 4.0268 0.00000 191 4.0369 0.00000 192 4.1079 0.00000 193 4.1754 0.00000 194 4.3005 0.00000 195 4.4290 0.00000 196 4.4355 0.00000 197 4.4709 0.00000 198 4.5809 0.00000 199 4.6594 0.00000 200 4.8455 0.00000 201 4.9389 0.00000 202 5.0655 0.00000 203 5.0727 0.00000 204 5.1345 0.00000 205 5.1477 0.00000 206 5.2720 0.00000 207 5.3339 0.00000 208 5.3513 0.00000 209 5.4262 0.00000 210 5.4825 0.00000 211 5.5516 0.00000 212 5.5716 0.00000 213 5.5881 0.00000 214 5.6587 0.00000 215 5.7137 0.00000 216 5.7888 0.00000 217 5.8761 0.00000 218 5.9029 0.00000 219 5.9463 0.00000 220 5.9822 0.00000 221 6.0228 0.00000 222 6.0483 0.00000 223 6.1285 0.00000 224 6.1330 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.603E+02 -.500E+01 0.195E+03 -.448E-12 0.774E-12 -.504E-11 0.603E+02 0.499E+01 -.195E+03 0.105E-01 0.193E-01 0.211E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11414 9.67661 15.15210 -0.000454 -0.006872 -0.001651 3.50891 4.72632 15.15210 -0.000454 -0.006872 -0.001651 6.76057 9.20694 21.22887 -0.000607 0.003826 0.002534 3.15533 4.25665 21.22887 -0.000607 0.003826 0.002534 3.16491 8.25732 19.03295 0.009322 -0.011504 0.014854 4.16203 1.26360 12.82581 -0.022090 0.009200 0.000526 6.77014 3.30702 19.03295 0.009322 -0.011504 0.014854 0.55679 6.21389 12.82581 -0.022090 0.009200 0.000526 0.80883 2.51834 18.91754 0.015771 -0.013505 0.002919 6.65651 6.92632 12.19490 -0.005511 0.002733 -0.006157 4.41406 7.46863 18.91754 0.015771 -0.013505 0.002919 3.05128 1.97602 12.19490 -0.005511 0.002733 -0.006157 3.11162 8.76199 20.52660 -0.001122 0.010341 0.012596 4.46078 -0.02700 12.20563 0.000212 -0.028339 -0.017207 6.71685 3.81170 20.52660 -0.001122 0.010341 0.012596 0.85554 4.92329 12.20563 0.000212 -0.028339 -0.017207 3.14666 9.44513 18.20634 0.001922 0.031997 -0.017388 3.73999 0.96291 14.30781 -0.004670 -0.006539 0.004497 6.75189 4.49484 18.20634 0.001922 0.031997 -0.017388 0.13476 5.91320 14.30781 -0.004670 -0.006539 0.004497 1.99955 7.36204 18.82620 -0.013541 0.000044 0.001224 5.37403 2.14128 12.90025 0.014227 0.009340 -0.002835 5.60478 2.41174 18.82620 -0.013541 0.000044 0.001224 1.76879 7.09158 12.90025 0.014227 0.009340 -0.002835 1.00877 0.53335 16.80232 -0.009248 -0.000264 -0.002557 5.76846 8.55199 13.99405 -0.007915 0.003172 -0.009413 4.61401 5.48365 16.80232 -0.009248 -0.000264 -0.002557 2.16322 3.60170 13.99405 -0.007915 0.003172 -0.009413 1.75705 5.00031 16.25081 -0.007642 0.011922 0.023202 5.03781 4.58684 13.89277 0.017852 -0.018410 -0.008728 5.36229 0.05002 16.25081 -0.007642 0.011922 0.023202 1.43257 9.53713 13.89277 0.017852 -0.018410 -0.008728 0.59205 7.81345 16.00437 -0.006999 -0.008290 -0.004133 7.05929 1.91672 14.80197 -0.003340 -0.005080 -0.008031 4.19728 2.86315 16.00437 -0.006999 -0.008290 -0.004133 3.45405 6.86701 14.80197 -0.003340 -0.005080 -0.008031 1.10306 0.63491 20.73338 0.005906 0.010542 0.001452 1.03526 7.87861 21.98792 0.004821 0.014102 0.005788 4.70830 5.58520 20.73338 0.005906 0.010542 0.001452 4.64050 2.92831 21.98792 0.004821 0.014102 0.005788 1.58232 5.56531 20.64677 -0.001532 0.016493 -0.000212 1.63931 3.01309 21.98838 0.003539 0.010286 0.001532 5.18755 0.61502 20.64677 -0.001532 0.016493 -0.000212 5.24454 7.96339 21.98838 0.003539 0.010286 0.001532 3.01590 5.26085 23.12373 -0.007448 -0.016778 0.017739 3.20411 3.45277 19.39619 -0.005319 -0.018492 -0.011687 6.62113 0.31056 23.12373 -0.007448 -0.016778 0.017739 6.80935 8.40306 19.39619 -0.005319 -0.018492 -0.011687 1.12128 1.49682 16.74645 0.000783 0.009423 0.000536 6.17081 7.90005 13.32503 0.000967 -0.010524 -0.005160 4.72652 6.44711 16.74645 0.000783 0.009423 0.000536 2.56558 2.94976 13.32503 0.000967 -0.010524 -0.005160 1.83192 0.16620 17.18985 0.000332 -0.008088 -0.000481 5.21740 9.09637 13.33131 0.005441 -0.007016 0.004738 5.43716 5.11650 17.18985 0.000332 -0.008088 -0.000481 1.61217 4.14608 13.33131 0.005441 -0.007016 0.004738 1.08362 5.18224 15.52483 -0.009196 -0.000134 -0.003697 5.89569 5.07735 14.00675 -0.011512 -0.006422 -0.002003 4.68886 0.23195 15.52483 -0.009196 -0.000134 -0.003697 2.29046 0.12706 14.00675 -0.011512 -0.006422 -0.002003 1.70974 5.78842 16.82159 0.004318 -0.018596 -0.014402 5.19195 3.77573 13.33699 -0.001984 0.023241 0.006071 5.31498 0.83813 16.82159 0.004318 -0.018596 -0.014402 1.58671 8.72602 13.33699 -0.001984 0.023241 0.006071 1.55067 7.87469 15.80450 0.001889 0.000584 -0.000141 6.42536 2.01371 14.00635 -0.001260 -0.004532 -0.006437 5.15590 2.92439 15.80450 0.001889 0.000584 -0.000141 2.82012 6.96401 14.00635 -0.001260 -0.004532 -0.006437 0.29713 7.10645 15.32456 0.000910 0.007032 0.005064 0.66871 2.39931 14.52601 -0.000526 0.002174 -0.008422 3.90236 2.15615 15.32456 0.000910 0.007032 0.005064 4.27395 7.34960 14.52601 -0.000526 0.002174 -0.008422 0.96553 1.23298 19.92997 0.000003 -0.001612 0.004182 0.97444 6.97817 21.57127 -0.000228 -0.007779 -0.002669 4.57076 6.18328 19.92997 0.000003 -0.001612 0.004182 4.57968 2.02787 21.57127 -0.000228 -0.007779 -0.002669 1.91358 0.08418 20.53924 -0.001551 0.003266 -0.000730 1.87799 8.20660 21.55955 0.001499 0.000871 0.000130 5.51881 5.03447 20.53924 -0.001551 0.003266 -0.000730 5.48323 3.25631 21.55955 0.001499 0.000871 0.000130 0.76286 5.03427 20.45612 0.000785 -0.000302 0.001706 0.79134 3.30192 21.54790 0.002443 0.002148 0.003176 4.36810 0.08398 20.45612 0.000785 -0.000302 0.001706 4.39657 8.25222 21.54790 0.002443 0.002148 0.003176 1.75905 6.15064 19.83567 -0.003148 -0.002910 0.004627 1.65331 2.05316 21.74135 0.004363 -0.005734 0.002556 5.36428 1.20035 19.83567 -0.003148 -0.002910 0.004627 5.25854 7.00345 21.74135 0.004363 -0.005734 0.002556 2.48625 6.08092 23.11402 0.007597 0.001987 -0.000705 2.36635 3.18152 18.94369 0.022421 0.002605 0.010418 6.09148 1.13063 23.11402 0.007597 0.001987 -0.000705 5.97159 8.13181 18.94369 0.022421 0.002605 0.010418 6.19000 9.61934 23.76646 0.011457 0.012651 -0.005304 0.37850 8.09950 18.87337 -0.011939 0.007744 0.008086 2.58476 4.66905 23.76646 0.011457 0.012651 -0.005304 3.98374 3.14920 18.87337 -0.011939 0.007744 0.008086 ----------------------------------------------------------------------------------- total drift: 0.004464 0.002257 -0.002112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3574153441 eV energy without entropy= -505.3574153441 energy(sigma->0) = -505.35741534 d Force = 0.7202095E-04[ 0.443E-04, 0.997E-04] d Energy = 0.8160261E-04-0.958E-05 d Force = 0.4993918E+01[ 0.499E+01, 0.499E+01] d Ewald = 0.4993918E+01 0.272E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6012297E-03 (-0.1329519E-01) number of electron 320.0000022 magnetization augmentation part 24.3028039 magnetization free energy = -0.499922147504E+03 energy without entropy= -0.499922147504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2511736E-03 (-0.2926480E-03) number of electron 320.0000022 magnetization augmentation part 24.3032670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 0.9552 free energy = -0.499922398678E+03 energy without entropy= -0.499922398678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1881164E-04 (-0.6302286E-05) number of electron 320.0000022 magnetization augmentation part 24.3028006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 1.0342 1.6139 free energy = -0.499922379866E+03 energy without entropy= -0.499922379866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6278191E-05 (-0.3800317E-05) number of electron 320.0000022 magnetization augmentation part 24.3028006 magnetization free energy = -0.499922373588E+03 energy without entropy= -0.499922373588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6515 2 -41.6515 3 -44.3784 4 -44.3784 5 -99.7862 6 -96.7197 7 -99.7862 8 -96.7197 9 -79.4949 10 -76.2022 11 -79.4949 12 -76.2022 13 -79.8864 14 -76.2324 15 -79.8864 16 -76.2324 17 -79.1384 18 -76.7717 19 -79.1384 20 -76.7717 21 -79.5097 22 -76.5304 23 -79.5097 24 -76.5304 25 -78.5492 26 -76.9516 27 -78.5492 28 -76.9516 29 -78.0638 30 -77.0021 31 -78.0638 32 -77.0021 33 -77.8437 34 -77.3750 35 -77.8437 36 -77.3750 37 -80.4479 38 -80.4382 39 -80.4479 40 -80.4382 41 -80.5068 42 -80.3460 43 -80.5068 44 -80.3460 45 -81.2416 46 -79.6293 47 -81.2416 48 -79.6293 49 -42.4805 50 -39.9287 51 -42.4805 52 -39.9287 53 -42.1832 54 -39.9222 55 -42.1832 56 -39.9222 57 -41.0911 58 -40.3608 59 -41.0911 60 -40.3608 61 -42.0926 62 -40.3062 63 -42.0926 64 -40.3062 65 -41.8041 66 -40.2020 67 -41.8041 68 -40.2020 69 -40.6496 70 -40.9223 71 -40.6496 72 -40.9223 73 -43.3669 74 -43.9268 75 -43.3669 76 -43.9268 77 -43.7782 78 -43.8036 79 -43.7782 80 -43.8036 81 -43.9154 82 -43.7565 83 -43.9154 84 -43.7565 85 -43.3181 86 -43.8201 87 -43.3181 88 -43.8201 89 -45.0159 90 -42.9630 91 -45.0159 92 -42.9630 93 -45.0589 94 -43.0212 95 -45.0589 96 -43.0212 E-fermi : -2.3340 XC(G=0): -4.2123 alpha+bet : -3.1374 Fermi energy: -2.3340281015 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2385 2.00000 2 -28.2197 2.00000 3 -25.9591 2.00000 4 -25.9444 2.00000 5 -25.4470 2.00000 6 -25.3625 2.00000 7 -25.2443 2.00000 8 -25.1885 2.00000 9 -25.1725 2.00000 10 -25.1674 2.00000 11 -25.1644 2.00000 12 -24.9344 2.00000 13 -24.8094 2.00000 14 -24.7640 2.00000 15 -24.3519 2.00000 16 -24.3464 2.00000 17 -24.1068 2.00000 18 -24.0736 2.00000 19 -24.0557 2.00000 20 -24.0449 2.00000 21 -23.8292 2.00000 22 -23.7336 2.00000 23 -23.2794 2.00000 24 -23.2595 2.00000 25 -22.8388 2.00000 26 -22.8200 2.00000 27 -22.5152 2.00000 28 -22.4790 2.00000 29 -22.0176 2.00000 30 -22.0017 2.00000 31 -21.7866 2.00000 32 -21.7225 2.00000 33 -21.6218 2.00000 34 -21.5676 2.00000 35 -21.1345 2.00000 36 -20.9604 2.00000 37 -20.9117 2.00000 38 -20.7978 2.00000 39 -20.7582 2.00000 40 -20.6996 2.00000 41 -14.5324 2.00000 42 -14.1689 2.00000 43 -13.7717 2.00000 44 -13.7336 2.00000 45 -13.5786 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2.00000 97 -7.9997 2.00000 98 -7.9429 2.00000 99 -7.8321 2.00000 100 -7.7984 2.00000 101 -7.7098 2.00000 102 -7.6888 2.00000 103 -7.6706 2.00000 104 -7.6613 2.00000 105 -7.6591 2.00000 106 -7.6119 2.00000 107 -7.5550 2.00000 108 -7.5423 2.00000 109 -7.4702 2.00000 110 -7.4624 2.00000 111 -7.4593 2.00000 112 -7.3843 2.00000 113 -7.3242 2.00000 114 -7.3021 2.00000 115 -7.2686 2.00000 116 -7.2385 2.00000 117 -7.2318 2.00000 118 -7.0679 2.00000 119 -7.0622 2.00000 120 -6.8422 2.00000 121 -6.7362 2.00000 122 -6.7094 2.00000 123 -6.5750 2.00000 124 -6.4801 2.00000 125 -6.4258 2.00000 126 -6.2799 2.00000 127 -6.1292 2.00000 128 -5.9948 2.00000 129 -5.9795 2.00000 130 -5.8858 2.00000 131 -5.8103 2.00000 132 -5.7242 2.00000 133 -5.5761 2.00000 134 -5.4748 2.00000 135 -5.3443 2.00000 136 -5.2572 2.00000 137 -5.2055 2.00000 138 -5.1326 2.00000 139 -5.0696 2.00000 140 -4.9051 2.00000 141 -4.8728 2.00000 142 -4.8034 2.00000 143 -4.7161 2.00000 144 -4.5984 2.00000 145 -4.5648 2.00000 146 -4.4517 2.00000 147 -4.4501 2.00000 148 -4.4276 2.00000 149 -4.4168 2.00000 150 -4.3192 2.00000 151 -4.2187 2.00000 152 -4.1999 2.00000 153 -3.8616 2.00000 154 -3.7795 2.00000 155 -2.9864 2.00000 156 -2.9608 2.00000 157 -2.9377 2.00000 158 -2.8520 2.00000 159 -2.6210 2.00000 160 -2.6121 2.00000 161 -1.1099 0.00000 162 0.1876 0.00000 163 0.3634 0.00000 164 0.7986 0.00000 165 1.3854 0.00000 166 1.5208 0.00000 167 2.0285 0.00000 168 2.1301 0.00000 169 2.2521 0.00000 170 2.2647 0.00000 171 2.3661 0.00000 172 2.5264 0.00000 173 2.6576 0.00000 174 2.7541 0.00000 175 2.9038 0.00000 176 3.0028 0.00000 177 3.0955 0.00000 178 3.1241 0.00000 179 3.1688 0.00000 180 3.3126 0.00000 181 3.3423 0.00000 182 3.3963 0.00000 183 3.4647 0.00000 184 3.5835 0.00000 185 3.6254 0.00000 186 3.7898 0.00000 187 3.8360 0.00000 188 3.8991 0.00000 189 3.9310 0.00000 190 4.0253 0.00000 191 4.0366 0.00000 192 4.1069 0.00000 193 4.1718 0.00000 194 4.2992 0.00000 195 4.4238 0.00000 196 4.4334 0.00000 197 4.4691 0.00000 198 4.5782 0.00000 199 4.6545 0.00000 200 4.8434 0.00000 201 4.9395 0.00000 202 5.0608 0.00000 203 5.0711 0.00000 204 5.1290 0.00000 205 5.1479 0.00000 206 5.2668 0.00000 207 5.3294 0.00000 208 5.3521 0.00000 209 5.4232 0.00000 210 5.4800 0.00000 211 5.5542 0.00000 212 5.5695 0.00000 213 5.5801 0.00000 214 5.6587 0.00000 215 5.7109 0.00000 216 5.7865 0.00000 217 5.8749 0.00000 218 5.9016 0.00000 219 5.9466 0.00000 220 5.9819 0.00000 221 6.0191 0.00000 222 6.0464 0.00000 223 6.1283 0.00000 224 6.1337 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2315 2.00000 2 -28.2221 2.00000 3 -25.9547 2.00000 4 -25.9473 2.00000 5 -25.4314 2.00000 6 -25.3910 2.00000 7 -25.2255 2.00000 8 -25.1904 2.00000 9 -25.1819 2.00000 10 -25.1698 2.00000 11 -25.1173 2.00000 12 -25.0015 2.00000 13 -24.8046 2.00000 14 -24.7819 2.00000 15 -24.4095 2.00000 16 -24.3979 2.00000 17 -24.1554 2.00000 18 -24.1392 2.00000 19 -23.9260 2.00000 20 -23.9030 2.00000 21 -23.8097 2.00000 22 -23.7414 2.00000 23 -23.2753 2.00000 24 -23.2652 2.00000 25 -22.8347 2.00000 26 -22.8253 2.00000 27 -22.5048 2.00000 28 -22.4867 2.00000 29 -22.0423 2.00000 30 -22.0331 2.00000 31 -21.7740 2.00000 32 -21.6910 2.00000 33 -21.6335 2.00000 34 -21.5583 2.00000 35 -21.0623 2.00000 36 -20.9769 2.00000 37 -20.9001 2.00000 38 -20.8374 2.00000 39 -20.7495 2.00000 40 -20.7248 2.00000 41 -14.5198 2.00000 42 -14.3602 2.00000 43 -13.7633 2.00000 44 -13.7424 2.00000 45 -13.5855 2.00000 46 -13.5263 2.00000 47 -13.0900 2.00000 48 -13.0212 2.00000 49 -12.8442 2.00000 50 -12.7934 2.00000 51 -12.5311 2.00000 52 -12.5169 2.00000 53 -12.2958 2.00000 54 -12.2180 2.00000 55 -11.6739 2.00000 56 -11.6689 2.00000 57 -11.4946 2.00000 58 -11.4362 2.00000 59 -11.3393 2.00000 60 -11.3217 2.00000 61 -11.2431 2.00000 62 -10.9515 2.00000 63 -10.9117 2.00000 64 -10.8887 2.00000 65 -10.6627 2.00000 66 -10.6483 2.00000 67 -10.5363 2.00000 68 -10.4606 2.00000 69 -10.3277 2.00000 70 -10.2605 2.00000 71 -10.2469 2.00000 72 -10.2322 2.00000 73 -10.0281 2.00000 74 -9.9954 2.00000 75 -9.9048 2.00000 76 -9.8842 2.00000 77 -9.8557 2.00000 78 -9.7974 2.00000 79 -9.7797 2.00000 80 -9.6664 2.00000 81 -9.6479 2.00000 82 -9.6400 2.00000 83 -9.4176 2.00000 84 -9.3290 2.00000 85 -9.3146 2.00000 86 -9.2274 2.00000 87 -8.6436 2.00000 88 -8.5490 2.00000 89 -8.4764 2.00000 90 -8.4615 2.00000 91 -8.3741 2.00000 92 -8.3631 2.00000 93 -8.2715 2.00000 94 -8.1124 2.00000 95 -8.0705 2.00000 96 -8.0062 2.00000 97 -8.0033 2.00000 98 -7.9380 2.00000 99 -7.8401 2.00000 100 -7.8392 2.00000 101 -7.7885 2.00000 102 -7.7576 2.00000 103 -7.7371 2.00000 104 -7.7337 2.00000 105 -7.7013 2.00000 106 -7.6669 2.00000 107 -7.6442 2.00000 108 -7.5777 2.00000 109 -7.5006 2.00000 110 -7.4660 2.00000 111 -7.4161 2.00000 112 -7.3918 2.00000 113 -7.3273 2.00000 114 -7.2964 2.00000 115 -7.2559 2.00000 116 -7.2468 2.00000 117 -7.1600 2.00000 118 -7.1277 2.00000 119 -7.0086 2.00000 120 -6.8973 2.00000 121 -6.6160 2.00000 122 -6.6149 2.00000 123 -6.5665 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----------------------------------------------------------------------------------- total drift: 0.004695 0.004389 0.013761 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3577724620 eV energy without entropy= -505.3577724620 energy(sigma->0) = -505.35777246 d Force = 0.3438216E-03[ 0.162E-03, 0.525E-03] d Energy = 0.3571180E-03-0.133E-04 d Force = 0.1205992E+02[ 0.121E+02, 0.121E+02] d Ewald = 0.1205992E+02 0.808E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000357 1 .order -0.000344 -0.000525 -0.000162 (g-gl).g = 0.103E-02 g.g = 0.119E-02 gl.gl = 0.120E-02 g(Force) = 0.119E-02 g(Stress)= 0.000E+00 ortho = 0.217E-03 gamma = 0.85765 trial = 0.38224 opt step = 0.55306 (harmonic = 0.55306) maximal distance =0.00133590 next E = -505.357795 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2150049E-03 (-0.2676847E-02) number of electron 320.0000022 magnetization augmentation part 24.3028929 magnetization free energy = -0.499922594871E+03 energy without entropy= -0.499922594871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5166111E-04 (-0.6060377E-04) number of electron 320.0000022 magnetization augmentation part 24.3031369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 0.9623 free energy = -0.499922646532E+03 energy without entropy= -0.499922646532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4652436E-05 (-0.1256329E-05) number of electron 320.0000022 magnetization augmentation part 24.3031369 magnetization free energy = -0.499922641880E+03 energy without entropy= -0.499922641880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 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----------------------------------------------------------------------------------- 7.11350 9.67608 15.15216 0.006319 -0.005902 -0.006725 3.50827 4.72578 15.15216 0.006319 -0.005902 -0.006725 6.76062 9.20747 21.23002 0.003499 0.001835 -0.009297 3.15538 4.25717 21.23002 0.003499 0.001835 -0.009297 3.16543 8.25804 19.03375 -0.004388 0.004898 -0.028533 4.16110 1.26332 12.82558 0.008538 -0.000757 -0.036915 6.77067 3.30774 19.03375 -0.004388 0.004898 -0.028533 0.55586 6.21362 12.82558 0.008538 -0.000757 -0.036915 0.80888 2.51837 18.91784 0.015640 -0.009396 0.007146 6.65601 6.92650 12.19423 -0.006607 -0.000952 0.000898 4.41411 7.46866 18.91784 0.015640 -0.009396 0.007146 3.05077 1.97621 12.19423 -0.006607 -0.000952 0.000898 3.11177 8.76301 20.52673 0.004327 0.011641 0.023966 4.46001 -0.02756 12.20460 -0.008246 -0.006882 0.001130 6.71700 3.81271 20.52673 0.004327 0.011641 0.023966 0.85477 4.92273 12.20460 -0.008246 -0.006882 0.001130 3.14727 9.44613 18.20631 0.004827 0.005518 0.004890 3.73975 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-0.008758 1.10314 0.63589 20.73369 0.003905 0.007490 0.004007 1.03574 7.87962 21.98815 0.002075 -0.003777 0.000986 4.70838 5.58619 20.73369 0.003905 0.007490 0.004007 4.64098 2.92932 21.98815 0.002075 -0.003777 0.000986 1.58267 5.56609 20.64745 -0.010247 0.003451 0.009301 1.63977 3.01379 21.98876 0.000572 -0.005956 0.000171 5.18791 0.61579 20.64745 -0.010247 0.003451 0.009301 5.24501 7.96409 21.98876 0.000572 -0.005956 0.000171 3.01631 5.26058 23.12438 0.003094 0.005282 0.000612 3.20411 3.45181 19.39663 0.017229 0.004334 0.026503 6.62154 0.31028 23.12438 0.003094 0.005282 0.000612 6.80934 8.40211 19.39663 0.017229 0.004334 0.026503 1.12084 1.49691 16.74626 0.004212 0.002364 0.002091 6.17044 7.89976 13.32462 0.002348 -0.010837 -0.008293 4.72607 6.44721 16.74626 0.004212 0.002364 0.002091 2.56521 2.94946 13.32462 0.002348 -0.010837 -0.008293 1.83229 0.16547 17.18856 -0.000821 -0.001687 0.000134 5.21733 9.09618 13.33156 0.000388 -0.002521 -0.003828 5.43752 5.11576 17.18856 -0.000821 -0.001687 0.000134 1.61209 4.14589 13.33156 0.000388 -0.002521 -0.003828 1.08304 5.18224 15.52444 -0.003240 -0.001357 0.003108 5.89605 5.07653 14.00636 -0.021192 -0.012085 -0.002653 4.68828 0.23195 15.52444 -0.003240 -0.001357 0.003108 2.29081 0.12624 14.00636 -0.021192 -0.012085 -0.002653 1.70920 5.78756 16.82156 0.002296 0.000095 -0.001403 5.19212 3.77579 13.33672 0.005119 -0.016134 -0.020590 5.31443 0.83727 16.82156 0.002296 0.000095 -0.001403 1.58689 8.72609 13.33672 0.005119 -0.016134 -0.020590 1.55063 7.87409 15.80357 -0.016416 0.000084 0.003501 6.42438 2.01260 14.00520 -0.005139 -0.004894 -0.009824 5.15587 2.92379 15.80357 -0.016416 0.000084 0.003501 2.81915 6.96290 14.00520 -0.005139 -0.004894 -0.009824 0.29681 7.10661 15.32444 -0.005262 -0.004505 -0.005348 0.66774 2.39857 14.52463 -0.009646 -0.005206 -0.003438 3.90205 2.15632 15.32444 -0.005262 -0.004505 -0.005348 4.27298 7.34886 14.52463 -0.009646 -0.005206 -0.003438 0.96532 1.23365 19.93006 -0.000018 0.000313 0.003186 0.97467 6.97858 21.57185 0.000556 0.006894 0.003717 4.57055 6.18394 19.93006 -0.000018 0.000313 0.003186 4.57990 2.02828 21.57185 0.000556 0.006894 0.003717 1.91356 0.08522 20.53931 -0.001273 0.002943 -0.000569 1.87833 8.20702 21.55923 0.003219 0.003817 -0.000060 5.51879 5.03551 20.53931 -0.001273 0.002943 -0.000569 5.48356 3.25673 21.55923 0.003219 0.003817 -0.000060 0.76324 5.03469 20.45669 0.005835 0.004084 0.003219 0.79167 3.30239 21.54856 0.001554 0.004715 0.002939 4.36847 0.08439 20.45669 0.005835 0.004084 0.003219 4.39690 8.25269 21.54856 0.001554 0.004715 0.002939 1.75922 6.15093 19.83654 -0.000009 0.006203 -0.007159 1.65338 2.05350 21.74162 0.005722 0.006197 0.004565 5.36446 1.20063 19.83654 -0.000009 0.006203 -0.007159 5.25861 7.00379 21.74162 0.005722 0.006197 0.004565 2.48758 6.08135 23.11513 0.009500 -0.002417 0.000001 2.36709 3.18125 18.94460 -0.008225 -0.009490 -0.010892 6.09282 1.13105 23.11513 0.009500 -0.002417 0.000001 5.97233 8.13155 18.94460 -0.008225 -0.009490 -0.010892 6.19089 9.61966 23.76707 -0.001587 -0.003716 0.013816 0.37884 8.09941 18.87446 -0.001847 0.001896 -0.001963 2.58565 4.66937 23.76707 -0.001587 -0.003716 0.013816 3.98408 3.14912 18.87446 -0.001847 0.001896 -0.001963 ----------------------------------------------------------------------------------- total drift: 0.004137 0.004030 -0.004241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3578283522 eV energy without entropy= -505.3578283522 energy(sigma->0) = -505.35782835 d Force = 0.5072461E-04[ 0.289E-04, 0.725E-04] d Energy = 0.5589015E-04-0.517E-05 d Force = 0.5389226E+01[ 0.539E+01, 0.539E+01] d Ewald = 0.5389226E+01 0.401E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5525957E-03 (-0.1328745E-01) number of electron 320.0000022 magnetization augmentation part 24.3022744 magnetization free energy = -0.499923199128E+03 energy without entropy= -0.499923199128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2447405E-03 (-0.2914338E-03) number of electron 320.0000022 magnetization augmentation part 24.3032413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8257 0.8257 free energy = -0.499923443868E+03 energy without entropy= -0.499923443868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1460844E-04 (-0.6376274E-05) number of electron 320.0000022 magnetization augmentation part 24.3025534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 1.0497 1.5668 free energy = -0.499923429260E+03 energy without entropy= -0.499923429260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) 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0.481E+02 -.243E+03 -.384E+02 -.534E+02 0.249E+03 0.354E+01 0.528E+01 -.554E+01 -.458E-04 0.129E-03 0.379E-03 -.339E+02 0.193E+02 -.430E+01 0.402E+02 -.217E+02 0.767E-01 -.633E+01 0.238E+01 0.419E+01 -.474E-03 0.307E-03 -.276E-03 ----------------------------------------------------------------------------------------------- -.603E+02 -.530E+01 0.196E+03 0.497E-13 -.274E-12 0.108E-10 0.604E+02 0.530E+01 -.196E+03 -.112E-01 0.853E-02 -.570E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11320 9.67564 15.15209 0.007811 -0.004139 -0.007522 3.50797 4.72534 15.15209 0.007811 -0.004139 -0.007522 6.76071 9.20783 21.23059 0.005620 0.001456 -0.012067 3.15547 4.25753 21.23059 0.005620 0.001456 -0.012067 3.16569 8.25857 19.03377 -0.000477 0.002117 -0.019221 4.16065 1.26313 12.82480 0.015369 -0.010062 -0.022007 6.77093 3.30828 19.03377 -0.000477 0.002117 -0.019221 0.55542 6.21343 12.82480 0.015369 -0.010062 -0.022007 0.80917 2.51823 18.91814 0.000368 0.003254 0.005067 6.65558 6.92660 12.19382 -0.005963 -0.001430 0.000877 4.41441 7.46852 18.91814 0.000368 0.003254 0.005067 3.05035 1.97630 12.19382 -0.005963 -0.001430 0.000877 3.11194 8.76384 20.52722 0.006894 0.005086 0.009334 4.45938 -0.02803 12.20397 -0.009181 0.005489 0.006167 6.71717 3.81355 20.52722 0.006894 0.005086 0.009334 0.85415 4.92226 12.20397 -0.009181 0.005489 0.006167 3.14774 9.44685 18.20637 0.004887 -0.005567 0.008982 3.73942 0.96262 14.30696 -0.003791 -0.006034 0.000148 6.75297 4.49656 18.20637 0.004887 -0.005567 0.008982 0.13418 5.91291 14.30696 -0.003791 -0.006034 0.000148 1.99972 7.36357 18.82703 -0.002649 0.005632 0.002895 5.37364 2.14061 12.89858 -0.005855 -0.004706 -0.000961 5.60496 2.41327 18.82703 -0.002649 0.005632 0.002895 1.76841 7.09091 12.89858 -0.005855 -0.004706 -0.000961 1.00879 0.53320 16.80164 -0.003989 0.000241 -0.000131 5.76834 8.55171 13.99350 -0.000482 -0.006543 -0.001250 4.61403 5.48349 16.80164 -0.003989 0.000241 -0.000131 2.16310 3.60142 13.99350 -0.000482 -0.006543 -0.001250 1.75578 4.99983 16.25076 -0.007268 -0.016585 -0.007114 5.03900 4.58446 13.89357 -0.013300 0.007509 0.013000 5.36101 0.04953 16.25076 -0.007268 -0.016585 -0.007114 1.43377 9.53475 13.89357 -0.013300 0.007509 0.013000 0.59173 7.81260 16.00374 0.005305 0.008531 0.011112 7.05803 1.91460 14.79991 0.002893 0.002107 -0.007584 4.19696 2.86230 16.00374 0.005305 0.008531 0.011112 3.45279 6.86489 14.79991 0.002893 0.002107 -0.007584 1.10326 0.63664 20.73395 0.000699 0.002593 0.005886 1.03608 7.88019 21.98832 0.000778 -0.009195 -0.000070 4.70850 5.58694 20.73395 0.000699 0.002593 0.005886 4.64131 2.92990 21.98832 0.000778 -0.009195 -0.000070 1.58272 5.56663 20.64804 -0.005121 0.003561 0.006519 1.64007 3.01413 21.98901 -0.000820 -0.008176 0.001360 5.18796 0.61634 20.64804 -0.005121 0.003561 0.006519 5.24531 7.96443 21.98901 -0.000820 -0.008176 0.001360 3.01662 5.26050 23.12480 0.008361 0.005384 -0.002990 3.20440 3.45128 19.39736 0.006368 0.008894 0.029481 6.62186 0.31020 23.12480 0.008361 0.005384 -0.002990 6.80963 8.40158 19.39736 0.006368 0.008894 0.029481 1.12063 1.49702 16.74618 0.005112 -0.005216 0.002667 6.17025 7.89938 13.32423 -0.000689 -0.005371 -0.003695 4.72586 6.44731 16.74618 0.005112 -0.005216 0.002667 2.56501 2.94909 13.32423 -0.000689 -0.005371 -0.003695 1.83251 0.16497 17.18774 -0.010009 0.005310 -0.003788 5.21728 9.09602 13.33165 -0.003081 0.000415 -0.007926 5.43774 5.11527 17.18774 -0.010009 0.005310 -0.003788 1.61205 4.14572 13.33165 -0.003081 0.000415 -0.007926 1.08262 5.18222 15.52425 -0.002572 -0.000866 0.003758 5.89591 5.07581 14.00607 0.004673 0.003763 0.002070 4.68786 0.23192 15.52425 -0.002572 -0.000866 0.003758 2.29068 0.12551 14.00607 0.004673 0.003763 0.002070 1.70889 5.78702 16.82151 0.000929 0.011410 0.006213 5.19232 3.77556 13.33620 0.003097 -0.009385 -0.014510 5.31413 0.83672 16.82151 0.000929 0.011410 0.006213 1.58708 8.72586 13.33620 0.003097 -0.009385 -0.014510 1.55033 7.87371 15.80304 -0.004012 0.001325 0.001067 6.42368 2.01182 14.00431 -0.002602 -0.005250 -0.006348 5.15557 2.92342 15.80304 -0.004012 0.001325 0.001067 2.81845 6.96212 14.00431 -0.002602 -0.005250 -0.006348 0.29652 7.10664 15.32428 -0.006201 -0.008306 -0.007701 0.66696 2.39801 14.52370 -0.003943 -0.003188 -0.004214 3.90175 2.15635 15.32428 -0.006201 -0.008306 -0.007701 4.27220 7.34830 14.52370 -0.003943 -0.003188 -0.004214 0.96518 1.23408 19.93017 -0.000312 0.002635 0.002122 0.97482 6.97895 21.57227 0.000603 0.010367 0.005132 4.57042 6.18437 19.93017 -0.000312 0.002635 0.002122 4.58006 2.02866 21.57227 0.000603 0.010367 0.005132 1.91352 0.08592 20.53935 0.000812 0.001387 0.000237 1.87859 8.20735 21.55903 0.003837 0.005077 -0.000167 5.51876 5.03622 20.53935 0.000812 0.001387 0.000237 5.48383 3.25706 21.55903 0.003837 0.005077 -0.000167 0.76358 5.03502 20.45711 0.000940 0.001705 0.003249 0.79191 3.30277 21.54903 0.000064 0.005505 0.001885 4.36881 0.08473 20.45711 0.000940 0.001705 0.003249 4.39714 8.25306 21.54903 0.000064 0.005505 0.001885 1.75933 6.15122 19.83696 0.000035 0.006570 -0.005948 1.65352 2.05382 21.74187 0.006004 0.006180 0.003594 5.36457 1.20092 19.83696 0.000035 0.006570 -0.005948 5.25875 7.00412 21.74187 0.006004 0.006180 0.003594 2.48859 6.08157 23.11582 0.006148 0.001370 0.000513 2.36742 3.18093 18.94499 -0.006592 -0.008554 -0.008836 6.09382 1.13128 23.11582 0.006148 0.001370 0.000513 5.97266 8.13122 18.94499 -0.006592 -0.008554 -0.008836 6.19142 9.61980 23.76768 -0.004211 -0.005954 0.016796 0.37902 8.09939 18.87511 0.005516 -0.000346 -0.006080 2.58618 4.66950 23.76768 -0.004211 -0.005954 0.016796 3.98426 3.14909 18.87511 0.005516 -0.000346 -0.006080 ----------------------------------------------------------------------------------- total drift: 0.006362 0.002739 -0.004167 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3581852562 eV energy without entropy= -505.3581852562 energy(sigma->0) = -505.35818526 d Force = 0.3331516E-03[ 0.208E-03, 0.458E-03] d Energy = 0.3569041E-03-0.238E-04 d Force = 0.1365508E+02[ 0.137E+02, 0.137E+02] d Ewald = 0.1365508E+02 0.443E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000357 1 .order -0.000333 -0.000458 -0.000208 (g-gl).g = 0.118E-02 g.g = 0.113E-02 gl.gl = 0.119E-02 g(Force) = 0.113E-02 g(Stress)= 0.000E+00 ortho = 0.169E-03 gamma = 0.99115 trial = 0.35203 opt step = 0.64510 (harmonic = 0.64510) maximal distance =0.00184007 next E = -505.358248 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3343702E-03 (-0.9272038E-02) number of electron 320.0000021 magnetization augmentation part 24.3018548 magnetization free energy = -0.499923763630E+03 energy without entropy= -0.499923763630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1762622E-03 (-0.2091412E-03) number of electron 320.0000021 magnetization augmentation part 24.3026491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8291 0.8291 free energy = -0.499923939892E+03 energy without entropy= -0.499923939892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1119596E-04 (-0.4693254E-05) number of electron 320.0000021 magnetization augmentation part 24.3020438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 1.0295 1.5705 free energy = -0.499923928696E+03 energy without entropy= -0.499923928696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2104214E-05 (-0.3361872E-05) number of electron 320.0000021 magnetization augmentation part 24.3020438 magnetization free energy = -0.499923926592E+03 energy without entropy= -0.499923926592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6513 2 -41.6513 3 -44.3783 4 -44.3783 5 -99.7866 6 -96.7193 7 -99.7866 8 -96.7193 9 -79.4947 10 -76.2071 11 -79.4947 12 -76.2071 13 -79.8836 14 -76.2296 15 -79.8836 16 -76.2296 17 -79.1394 18 -76.7660 19 -79.1394 20 -76.7660 21 -79.5085 22 -76.5286 23 -79.5085 24 -76.5286 25 -78.5469 26 -76.9525 27 -78.5469 28 -76.9525 29 -78.0617 30 -77.0018 31 -78.0617 32 -77.0018 33 -77.8435 34 -77.3715 35 -77.8435 36 -77.3715 37 -80.4453 38 -80.4345 39 -80.4453 40 -80.4345 41 -80.5076 42 -80.3459 43 -80.5076 44 -80.3459 45 -81.2450 46 -79.6274 47 -81.2450 48 -79.6274 49 -42.4751 50 -39.9245 51 -42.4751 52 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-.389E-03 0.257E-03 -.476E-03 ----------------------------------------------------------------------------------------------- -.604E+02 -.542E+01 0.196E+03 -.853E-12 -.639E-12 -.311E-11 0.604E+02 0.542E+01 -.196E+03 -.899E-02 0.615E-02 -.104E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11296 9.67527 15.15202 0.009124 -0.002615 -0.007693 3.50772 4.72498 15.15202 0.009124 -0.002615 -0.007693 6.76078 9.20813 21.23107 0.007371 0.001057 -0.014033 3.15555 4.25783 21.23107 0.007371 0.001057 -0.014033 3.16591 8.25902 19.03379 0.002579 -0.000834 -0.009781 4.16029 1.26297 12.82416 0.021036 -0.017594 -0.007360 6.77114 3.30872 19.03379 0.002579 -0.000834 -0.009781 0.55505 6.21327 12.82416 0.021036 -0.017594 -0.007360 0.80942 2.51811 18.91840 -0.011416 0.013520 0.003713 6.65522 6.92668 12.19348 -0.006853 -0.001576 -0.001025 4.41465 7.46841 18.91840 -0.011416 0.013520 0.003713 3.04999 1.97639 12.19348 -0.006853 -0.001576 -0.001025 3.11208 8.76454 20.52762 0.009308 0.001289 -0.002496 4.45886 -0.02842 12.20345 -0.011593 0.013636 0.007601 6.71731 3.81424 20.52762 0.009308 0.001289 -0.002496 0.85362 4.92187 12.20345 -0.011593 0.013636 0.007601 3.14813 9.44745 18.20642 0.005932 -0.012519 0.012030 3.73914 0.96242 14.30681 0.000468 -0.002335 -0.012143 6.75336 4.49716 18.20642 0.005932 -0.012519 0.012030 0.13391 5.91271 14.30681 0.000468 -0.002335 -0.012143 1.99969 7.36409 18.82735 0.003491 0.009484 0.001530 5.37353 2.14038 12.89805 -0.011778 -0.007872 -0.004385 5.60493 2.41380 18.82735 0.003491 0.009484 0.001530 1.76829 7.09067 12.89805 -0.011778 -0.007872 -0.004385 1.00870 0.53314 16.80138 0.002556 0.000506 0.002778 5.76823 8.55163 13.99331 0.004968 -0.013074 -0.002587 4.61393 5.48344 16.80138 0.002556 0.000506 0.002778 2.16300 3.60134 13.99331 0.004968 -0.013074 -0.002587 1.75527 4.99962 16.25077 -0.005404 -0.026538 -0.015685 5.03952 4.58395 13.89404 -0.036576 -0.013559 0.004366 5.36051 0.04933 16.25077 -0.005404 -0.026538 -0.015685 1.43429 9.53425 13.89404 -0.036576 -0.013559 0.004366 0.59177 7.81238 16.00359 -0.005104 0.009803 0.014603 7.05771 1.91394 14.79918 -0.004790 -0.000317 -0.008755 4.19701 2.86208 16.00359 -0.005104 0.009803 0.014603 3.45248 6.86423 14.79918 -0.004790 -0.000317 -0.008755 1.10336 0.63727 20.73417 -0.001708 0.000214 0.007642 1.03636 7.88067 21.98846 0.000403 -0.012178 -0.000578 4.70859 5.58756 20.73417 -0.001708 0.000214 0.007642 4.64159 2.93038 21.98846 0.000403 -0.012178 -0.000578 1.58276 5.56709 20.64853 -0.000638 0.005051 0.005001 1.64033 3.01442 21.98921 -0.001007 -0.008772 0.002754 5.18800 0.61679 20.64853 -0.000638 0.005051 0.005001 5.24556 7.96471 21.98921 -0.001007 -0.008772 0.002754 3.01688 5.26043 23.12516 0.013084 0.004834 -0.005045 3.20464 3.45084 19.39796 -0.002373 0.011469 0.032369 6.62212 0.31013 23.12516 0.013084 0.004834 -0.005045 6.80987 8.40114 19.39796 -0.002373 0.011469 0.032369 1.12045 1.49710 16.74611 0.005883 -0.011497 0.003182 6.17009 7.89907 13.32390 -0.003423 -0.000605 0.000442 4.72569 6.44740 16.74611 0.005883 -0.011497 0.003182 2.56485 2.94878 13.32390 -0.003423 -0.000605 0.000442 1.83269 0.16456 17.18707 -0.017631 0.011110 -0.006999 5.21725 9.09588 13.33173 -0.005819 0.002563 -0.011000 5.43792 5.11485 17.18707 -0.017631 0.011110 -0.006999 1.61201 4.14559 13.33173 -0.005819 0.002563 -0.011000 1.08227 5.18220 15.52409 -0.002022 -0.000526 0.004437 5.89580 5.07520 14.00582 0.026717 0.017147 0.006242 4.68751 0.23190 15.52409 -0.002022 -0.000526 0.004437 2.29057 0.12491 14.00582 0.026717 0.017147 0.006242 1.70864 5.78657 16.82147 -0.000266 0.020868 0.012672 5.19248 3.77537 13.33577 0.001519 -0.003473 -0.008972 5.31387 0.83627 16.82147 -0.000266 0.020868 0.012672 1.58724 8.72567 13.33577 0.001519 -0.003473 -0.008972 1.55008 7.87340 15.80260 0.006658 0.002289 -0.000985 6.42310 2.01117 14.00356 -0.000182 -0.005656 -0.003168 5.15532 2.92310 15.80260 0.006658 0.002289 -0.000985 2.81786 6.96146 14.00356 -0.000182 -0.005656 -0.003168 0.29628 7.10666 15.32414 -0.006869 -0.011414 -0.009526 0.66632 2.39755 14.52293 0.001224 -0.001359 -0.005056 3.90151 2.15637 15.32414 -0.006869 -0.011414 -0.009526 4.27155 7.34784 14.52293 0.001224 -0.001359 -0.005056 0.96507 1.23443 19.93026 -0.000481 0.004452 0.001591 0.97495 6.97927 21.57262 0.000635 0.013105 0.006343 4.57031 6.18472 19.93026 -0.000481 0.004452 0.001591 4.58018 2.02897 21.57262 0.000635 0.013105 0.006343 1.91350 0.08651 20.53938 0.002675 0.000100 0.001027 1.87882 8.20762 21.55886 0.004221 0.006093 -0.000083 5.51873 5.03680 20.53938 0.002675 0.000100 0.001027 5.48405 3.25733 21.55886 0.004221 0.006093 -0.000083 0.76385 5.03530 20.45745 -0.003127 -0.000242 0.003502 0.79210 3.30308 21.54942 -0.000963 0.006193 0.001195 4.36909 0.08500 20.45745 -0.003127 -0.000242 0.003502 4.39734 8.25338 21.54942 -0.000963 0.006193 0.001195 1.75942 6.15146 19.83731 0.000076 0.006747 -0.004470 1.65364 2.05409 21.74207 0.006352 0.006199 0.002884 5.36466 1.20116 19.83731 0.000076 0.006747 -0.004470 5.25887 7.00438 21.74207 0.006352 0.006199 0.002884 2.48942 6.08176 23.11641 0.003395 0.004555 0.000918 2.36770 3.18065 18.94531 -0.005017 -0.007794 -0.006857 6.09466 1.13147 23.11641 0.003395 0.004555 0.000918 5.97293 8.13095 18.94531 -0.005017 -0.007794 -0.006857 6.19186 9.61991 23.76820 -0.006257 -0.007716 0.019108 0.37917 8.09937 18.87566 0.011624 -0.002220 -0.009250 2.58663 4.66961 23.76820 -0.006257 -0.007716 0.019108 3.98441 3.14908 18.87566 0.011624 -0.002220 -0.009250 ----------------------------------------------------------------------------------- total drift: 0.006043 0.003390 -0.004573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3583311578 eV energy without entropy= -505.3583311578 energy(sigma->0) = -505.35833116 d Force = 0.1074971E-03[ 0.417E-04, 0.173E-03] d Energy = 0.1459016E-03-0.384E-04 d Force = 0.1136739E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1136739E+02-0.215E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6112888E-03 (-0.1941153E-01) number of electron 320.0000020 magnetization augmentation part 24.3003134 magnetization free energy = -0.499924539985E+03 energy without entropy= -0.499924539985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3732844E-03 (-0.4308797E-03) number of electron 320.0000020 magnetization augmentation part 24.3009820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 1.0045 free energy = -0.499924913270E+03 energy without entropy= -0.499924913270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2875588E-04 (-0.8879867E-05) number of electron 320.0000020 magnetization augmentation part 24.3004831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 1.0196 1.5926 free energy = -0.499924884514E+03 energy without entropy= -0.499924884514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6354545E-05 (-0.5030552E-05) number of electron 320.0000020 magnetization augmentation part 24.3004831 magnetization free energy = -0.499924878159E+03 energy without entropy= -0.499924878159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6514 2 -41.6514 3 -44.3743 4 -44.3743 5 -99.7856 6 -96.7220 7 -99.7856 8 -96.7220 9 -79.4957 10 -76.2060 11 -79.4957 12 -76.2060 13 -79.8771 14 -76.2379 15 -79.8771 16 -76.2379 17 -79.1417 18 -76.7652 19 -79.1417 20 -76.7652 21 -79.5088 22 -76.5334 23 -79.5088 24 -76.5334 25 -78.5485 26 -76.9539 27 -78.5485 28 -76.9539 29 -78.0613 30 -77.0021 31 -78.0613 32 -77.0021 33 -77.8429 34 -77.3720 35 -77.8429 36 -77.3720 37 -80.4410 38 -80.4292 39 -80.4410 40 -80.4292 41 -80.5034 42 -80.3415 43 -80.5034 44 -80.3415 45 -81.2416 46 -79.6252 47 -81.2416 48 -79.6252 49 -42.4774 50 -39.9244 51 -42.4774 52 -39.9244 53 -42.1807 54 -39.9325 55 -42.1807 56 -39.9325 57 -41.0879 58 -40.3680 59 -41.0879 60 -40.3680 61 -42.0895 62 -40.3028 63 -42.0895 64 -40.3028 65 -41.8074 66 -40.1942 67 -41.8074 68 -40.1942 69 -40.6481 70 -40.9262 71 -40.6481 72 -40.9262 73 -43.3602 74 -43.9204 75 -43.3602 76 -43.9204 77 -43.7720 78 -43.7920 79 -43.7720 80 -43.7920 81 -43.9105 82 -43.7523 83 -43.9105 84 -43.7523 85 -43.3169 86 -43.8163 87 -43.3169 88 -43.8163 89 -45.0187 90 -42.9556 91 -45.0187 92 -42.9556 93 -45.0573 94 -43.0165 95 -45.0573 96 -43.0165 E-fermi : -2.3359 XC(G=0): -4.2130 alpha+bet : -3.1374 Fermi energy: -2.3358680076 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2281 2.00000 2 -28.2094 2.00000 3 -25.9587 2.00000 4 -25.9443 2.00000 5 -25.4420 2.00000 6 -25.3573 2.00000 7 -25.2400 2.00000 8 -25.1837 2.00000 9 -25.1680 2.00000 10 -25.1610 2.00000 11 -25.1594 2.00000 12 -24.9286 2.00000 13 -24.8043 2.00000 14 -24.7586 2.00000 15 -24.3478 2.00000 16 -24.3427 2.00000 17 -24.1020 2.00000 18 -24.0688 2.00000 19 -24.0530 2.00000 20 -24.0423 2.00000 21 -23.8155 2.00000 22 -23.7197 2.00000 23 -23.2756 2.00000 24 -23.2559 2.00000 25 -22.8363 2.00000 26 -22.8174 2.00000 27 -22.5159 2.00000 28 -22.4795 2.00000 29 -22.0162 2.00000 30 -22.0000 2.00000 31 -21.7878 2.00000 32 -21.7236 2.00000 33 -21.6231 2.00000 34 -21.5693 2.00000 35 -21.1375 2.00000 36 -20.9616 2.00000 37 -20.9101 2.00000 38 -20.7986 2.00000 39 -20.7495 2.00000 40 -20.6911 2.00000 41 -14.5299 2.00000 42 -14.1674 2.00000 43 -13.7730 2.00000 44 -13.7358 2.00000 45 -13.5735 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288612 Edisp (eV): -5.43383 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 80663.63827 81117.35503-87730.65756 -487.51233 150.26939 596.87366 Hartree 85420.95694 85786.03233-79901.78046 -335.76063 79.14197 341.83838 E(xc) -1471.36435 -1470.90901 -1474.31021 -0.56719 0.14623 1.79877 Local ************************163271.46041 812.73741 -209.43546 -895.30946 n-local -841.66312 -836.44405 -859.07398 -2.79648 -2.46830 2.62063 augment 207.74108 208.51288 219.69313 0.45545 -1.43144 -2.55443 Kinetic 6078.73221 6080.97585 6266.18853 9.73350 -15.44960 -44.83644 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80521 -6.84464 -5.85959 0.15158 -0.12330 0.15407 ------------------------------------------------------------------------------------- Total 5.55371 4.15737 -1.60108 -3.55868 0.64948 0.58518 in kB 4.79397 3.58865 -1.38206 -3.07186 0.56063 0.50513 external pressure = 2.33 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 ----------------------------------------------------------------------------------------------- 0.121E+01 -.426E+01 0.151E+03 -.512E+00 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0.348E+02 0.480E+02 -.243E+03 -.383E+02 -.533E+02 0.249E+03 0.353E+01 0.527E+01 -.553E+01 -.373E-04 0.197E-03 0.644E-03 -.338E+02 0.192E+02 -.425E+01 0.401E+02 -.216E+02 0.385E-01 -.632E+01 0.237E+01 0.419E+01 -.373E-03 0.296E-03 -.158E-02 0.348E+02 0.480E+02 -.243E+03 -.383E+02 -.533E+02 0.249E+03 0.353E+01 0.527E+01 -.553E+01 -.373E-04 0.197E-03 0.644E-03 -.338E+02 0.192E+02 -.425E+01 0.401E+02 -.216E+02 0.385E-01 -.632E+01 0.237E+01 0.419E+01 -.373E-03 0.296E-03 -.158E-02 ----------------------------------------------------------------------------------------------- -.604E+02 -.567E+01 0.196E+03 0.441E-12 -.142E-12 -.182E-11 0.604E+02 0.567E+01 -.196E+03 0.963E-02 0.239E-02 -.265E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11282 9.67476 15.15179 0.005925 -0.001262 -0.005045 3.50758 4.72446 15.15179 0.005925 -0.001262 -0.005045 6.76103 9.20853 21.23140 0.007015 0.001847 -0.009398 3.15579 4.25824 21.23140 0.007015 0.001847 -0.009398 3.16623 8.25957 19.03362 0.001100 -0.004074 0.022861 4.16023 1.26243 12.82319 -0.017154 0.017770 0.011633 6.77147 3.30927 19.03362 0.001100 -0.004074 0.022861 0.55499 6.21272 12.82319 -0.017154 0.017770 0.011633 0.80951 2.51823 18.91880 -0.010739 0.013890 -0.001698 6.65463 6.92676 12.19302 0.011761 -0.014301 0.005064 4.41474 7.46852 18.91880 -0.010739 0.013890 -0.001698 3.04940 1.97646 12.19302 0.011761 -0.014301 0.005064 3.11244 8.76545 20.52809 0.009371 -0.004055 -0.017437 4.45797 -0.02866 12.20292 -0.002871 -0.011273 -0.006558 6.71767 3.81515 20.52809 0.009371 -0.004055 -0.017437 0.85273 4.92164 12.20292 -0.002871 -0.011273 -0.006558 3.14874 9.44798 18.20672 0.005233 -0.002973 0.000474 3.73880 0.96212 14.30637 0.004836 -0.000412 -0.019709 6.75398 4.49768 18.20672 0.005233 -0.002973 0.000474 0.13357 5.91242 14.30637 0.004836 -0.000412 -0.019709 1.99972 7.36495 18.82778 0.004085 0.008025 -0.002904 5.37315 2.13993 12.89728 -0.004373 -0.007270 -0.007905 5.60496 2.41465 18.82778 0.004085 0.008025 -0.002904 1.76791 7.09023 12.89728 -0.004373 -0.007270 -0.007905 1.00862 0.53308 16.80110 -0.007381 -0.001031 -0.000987 5.76820 8.55127 13.99302 -0.002092 -0.005416 -0.007127 4.61386 5.48338 16.80110 -0.007381 -0.001031 -0.000987 2.16296 3.60098 13.99302 -0.002092 -0.005416 -0.007127 1.75452 4.99884 16.25048 0.000448 0.004177 0.011308 5.03947 4.58305 13.89472 -0.010092 -0.016573 -0.009119 5.35976 0.04855 16.25048 0.000448 0.004177 0.011308 1.43424 9.53334 13.89472 -0.010092 -0.016573 -0.009119 0.59173 7.81229 16.00369 -0.011309 -0.003708 0.003591 7.05721 1.91309 14.79806 -0.010314 -0.002624 -0.006164 4.19697 2.86199 16.00369 -0.011309 -0.003708 0.003591 3.45198 6.86338 14.79806 -0.010314 -0.002624 -0.006164 1.10345 0.63807 20.73459 -0.001943 -0.001843 0.002047 1.03672 7.88104 21.98862 0.006172 0.005983 0.004226 4.70868 5.58837 20.73459 -0.001943 -0.001843 0.002047 4.64196 2.93075 21.98862 0.006172 0.005983 0.004226 1.58281 5.56777 20.64926 0.003902 0.007343 -0.004473 1.64063 3.01461 21.98953 -0.002787 0.004730 0.005671 5.18804 0.61747 20.64926 0.003902 0.007343 -0.004473 5.24586 7.96490 21.98953 -0.002787 0.004730 0.005671 3.01747 5.26044 23.12550 0.002084 -0.011180 0.013184 3.20490 3.45051 19.39937 -0.006773 -0.005133 -0.001868 6.62271 0.31014 23.12550 0.002084 -0.011180 0.013184 6.81014 8.40080 19.39937 -0.006773 -0.005133 -0.001868 1.12035 1.49699 16.74608 0.007123 -0.007970 0.002994 6.16981 7.89867 13.32348 -0.002093 -0.001751 -0.000984 4.72558 6.44728 16.74608 0.007123 -0.007970 0.002994 2.56458 2.94837 13.32348 -0.002093 -0.001751 -0.000984 1.83257 0.16425 17.18606 -0.010064 0.009472 -0.002947 5.21709 9.09576 13.33160 -0.001147 -0.003501 -0.005350 5.43781 5.11455 17.18606 -0.010064 0.009472 -0.002947 1.61186 4.14546 13.33160 -0.001147 -0.003501 -0.005350 1.08179 5.18216 15.52398 -0.006111 -0.000398 -0.001154 5.89618 5.07477 14.00563 0.010970 0.011407 0.007342 4.68702 0.23187 15.52398 -0.006111 -0.000398 -0.001154 2.29095 0.12448 14.00563 0.010970 0.011407 0.007342 1.70831 5.78640 16.82167 0.000967 -0.008667 -0.008717 5.19272 3.77506 13.33504 -0.004650 0.007549 0.001503 5.31354 0.83610 16.82167 0.000967 -0.008667 -0.008717 1.58748 8.72535 13.33504 -0.004650 0.007549 0.001503 1.54989 7.87304 15.80202 0.008452 0.003257 -0.000791 6.42235 2.01023 14.00255 0.002041 -0.005242 -0.001324 5.15513 2.92275 15.80202 0.008452 0.003257 -0.000791 2.81711 6.96052 14.00255 0.002041 -0.005242 -0.001324 0.29583 7.10647 15.32378 -0.003242 -0.003473 -0.000837 0.66552 2.39693 14.52185 0.005637 0.000166 -0.005735 3.90107 2.15617 15.32378 -0.003242 -0.003473 -0.000837 4.27075 7.34722 14.52185 0.005637 0.000166 -0.005735 0.96492 1.23497 19.93041 -0.000260 0.003328 0.006048 0.97512 6.97992 21.57320 -0.000412 -0.000835 -0.000003 4.57015 6.18526 19.93041 -0.000260 0.003328 0.006048 4.58036 2.02963 21.57320 -0.000412 -0.000835 -0.000003 1.91351 0.08726 20.53944 0.002836 -0.000240 0.003091 1.87918 8.20809 21.55865 -0.000178 0.004051 0.002338 5.51875 5.03756 20.53944 0.002836 -0.000240 0.003091 5.48442 3.25780 21.55865 -0.000178 0.004051 0.002338 0.76415 5.03565 20.45796 -0.005517 -0.001081 0.004629 0.79233 3.30360 21.54994 0.000477 0.004420 0.001472 4.36938 0.08535 20.45796 -0.005517 -0.001081 0.004629 4.39757 8.25390 21.54994 0.000477 0.004420 0.001472 1.75954 6.15189 19.83768 -0.001307 0.003155 0.003223 1.65391 2.05455 21.74239 0.005768 -0.003653 -0.000403 5.36477 1.20160 19.83768 -0.001307 0.003155 0.003223 5.25915 7.00485 21.74239 0.005768 -0.003653 -0.000403 2.49056 6.08209 23.11716 0.002086 0.005454 0.000882 2.36795 3.18015 18.94558 0.011461 0.000500 0.008231 6.09579 1.13180 23.11716 0.002086 0.005454 0.000882 5.97318 8.13045 18.94558 0.011461 0.000500 0.008231 6.19231 9.61990 23.76923 0.004695 0.007823 0.001393 0.37959 8.09931 18.87617 -0.001637 0.005589 0.005432 2.58707 4.66961 23.76923 0.004695 0.007823 0.001393 3.98483 3.14901 18.87617 -0.001637 0.005589 0.005432 ----------------------------------------------------------------------------------- total drift: 0.013078 0.003422 -0.013232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3587043735 eV energy without entropy= -505.3587043735 energy(sigma->0) = -505.35870437 d Force = 0.3222220E-03[ 0.109E-03, 0.535E-03] d Energy = 0.3732157E-03-0.510E-04 d Force = 0.1567609E+02[ 0.157E+02, 0.157E+02] d Ewald = 0.1567609E+02-0.566E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000373 1 .order -0.000322 -0.000535 -0.000109 (g-gl).g = 0.104E-02 g.g = 0.118E-02 gl.gl = 0.113E-02 g(Force) = 0.118E-02 g(Stress)= 0.000E+00 ortho = 0.142E-03 gamma = 0.91701 trial = 0.40763 opt step = 0.46513 (harmonic = 0.51228) maximal distance =0.00160811 next E = -505.358712 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8863107E-04 (-0.3901562E-03) number of electron 320.0000020 magnetization augmentation part 24.3002479 magnetization free energy = -0.499924973145E+03 energy without entropy= -0.499924973145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7369388E-05 (-0.8980735E-05) number of electron 320.0000020 magnetization augmentation part 24.3002479 magnetization free energy = -0.499924980514E+03 energy without entropy= -0.499924980514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6517 2 -41.6517 3 -44.3730 4 -44.3730 5 -99.7849 6 -96.7225 7 -99.7849 8 -96.7225 9 -79.4952 10 -76.2085 11 -79.4952 12 -76.2085 13 -79.8759 14 -76.2416 15 -79.8759 16 -76.2416 17 -79.1422 18 -76.7634 19 -79.1422 20 -76.7634 21 -79.5073 22 -76.5333 23 -79.5073 24 -76.5333 25 -78.5491 26 -76.9537 27 -78.5491 28 -76.9537 29 -78.0612 30 -77.0021 31 -78.0612 32 -77.0021 33 -77.8429 34 -77.3715 35 -77.8429 36 -77.3715 37 -80.4401 38 -80.4279 39 -80.4401 40 -80.4279 41 -80.5028 42 -80.3409 43 -80.5028 44 -80.3409 45 -81.2407 46 -79.6245 47 -81.2407 48 -79.6245 49 -42.4779 50 -39.9249 51 -42.4779 52 -39.9249 53 -42.1814 54 -39.9332 55 -42.1814 56 -39.9332 57 -41.0885 58 -40.3673 59 -41.0885 60 -40.3673 61 -42.0880 62 -40.3029 63 -42.0880 64 -40.3029 65 -41.8076 66 -40.1949 67 -41.8076 68 -40.1949 69 -40.6475 70 -40.9267 71 -40.6475 72 -40.9267 73 -43.3590 74 -43.9194 75 -43.3590 76 -43.9194 77 -43.7706 78 -43.7902 79 -43.7706 80 -43.7902 81 -43.9091 82 -43.7508 83 -43.9091 84 -43.7508 85 -43.3157 86 -43.8153 87 -43.3157 88 -43.8153 89 -45.0175 90 -42.9539 91 -45.0175 92 -42.9539 93 -45.0554 94 -43.0150 95 -45.0554 96 -43.0150 E-fermi : -2.3355 XC(G=0): -4.2133 alpha+bet : -3.1374 Fermi energy: -2.3355179790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2274 2.00000 2 -28.2087 2.00000 3 -25.9574 2.00000 4 -25.9430 2.00000 5 -25.4410 2.00000 6 -25.3562 2.00000 7 -25.2391 2.00000 8 -25.1845 2.00000 9 -25.1670 2.00000 10 -25.1603 2.00000 11 -25.1598 2.00000 12 -24.9274 2.00000 13 -24.8033 2.00000 14 -24.7575 2.00000 15 -24.3470 2.00000 16 -24.3419 2.00000 17 -24.1013 2.00000 18 -24.0682 2.00000 19 -24.0526 2.00000 20 -24.0419 2.00000 21 -23.8141 2.00000 22 -23.7181 2.00000 23 -23.2762 2.00000 24 -23.2565 2.00000 25 -22.8360 2.00000 26 -22.8170 2.00000 27 -22.5158 2.00000 28 -22.4793 2.00000 29 -22.0164 2.00000 30 -22.0001 2.00000 31 -21.7883 2.00000 32 -21.7234 2.00000 33 -21.6231 2.00000 34 -21.5693 2.00000 35 -21.1396 2.00000 36 -20.9630 2.00000 37 -20.9105 2.00000 38 -20.7995 2.00000 39 -20.7491 2.00000 40 -20.6905 2.00000 41 -14.5290 2.00000 42 -14.1666 2.00000 43 -13.7717 2.00000 44 -13.7345 2.00000 45 -13.5723 2.00000 46 -13.4767 2.00000 47 -13.2167 2.00000 48 -12.8876 2.00000 49 -12.6566 2.00000 50 -12.6355 2.00000 51 -12.6134 2.00000 52 -12.4955 2.00000 53 -12.3543 2.00000 54 -12.3200 2.00000 55 -11.7048 2.00000 56 -11.6649 2.00000 57 -11.5856 2.00000 58 -11.4730 2.00000 59 -11.4287 2.00000 60 -11.4057 2.00000 61 -11.3059 2.00000 62 -10.9392 2.00000 63 -10.8838 2.00000 64 -10.8461 2.00000 65 -10.6960 2.00000 66 -10.6444 2.00000 67 -10.5416 2.00000 68 -10.5382 2.00000 69 -10.3441 2.00000 70 -10.3225 2.00000 71 -10.2761 2.00000 72 -10.2138 2.00000 73 -10.1213 2.00000 74 -10.0491 2.00000 75 -9.9535 2.00000 76 -9.9106 2.00000 77 -9.9004 2.00000 78 -9.7392 2.00000 79 -9.7336 2.00000 80 -9.7020 2.00000 81 -9.5877 2.00000 82 -9.4768 2.00000 83 -9.4438 2.00000 84 -9.3620 2.00000 85 -9.2985 2.00000 86 -9.0952 2.00000 87 -8.7096 2.00000 88 -8.5835 2.00000 89 -8.5591 2.00000 90 -8.4174 2.00000 91 -8.4132 2.00000 92 -8.2708 2.00000 93 -8.2646 2.00000 94 -8.1991 2.00000 95 -8.0869 2.00000 96 -8.0622 2.00000 97 -7.9928 2.00000 98 -7.9390 2.00000 99 -7.8334 2.00000 100 -7.7958 2.00000 101 -7.7068 2.00000 102 -7.6851 2.00000 103 -7.6656 2.00000 104 -7.6589 2.00000 105 -7.6514 2.00000 106 -7.6067 2.00000 107 -7.5506 2.00000 108 -7.5368 2.00000 109 -7.4649 2.00000 110 -7.4573 2.00000 111 -7.4549 2.00000 112 -7.3825 2.00000 113 -7.3232 2.00000 114 -7.3001 2.00000 115 -7.2637 2.00000 116 -7.2333 2.00000 117 -7.2324 2.00000 118 -7.0713 2.00000 119 -7.0632 2.00000 120 -6.8432 2.00000 121 -6.7351 2.00000 122 -6.7100 2.00000 123 -6.5740 2.00000 124 -6.4754 2.00000 125 -6.4207 2.00000 126 -6.2818 2.00000 127 -6.1274 2.00000 128 -5.9936 2.00000 129 -5.9760 2.00000 130 -5.8850 2.00000 131 -5.8106 2.00000 132 -5.7239 2.00000 133 -5.5740 2.00000 134 -5.4734 2.00000 135 -5.3434 2.00000 136 -5.2557 2.00000 137 -5.2053 2.00000 138 -5.1311 2.00000 139 -5.0673 2.00000 140 -4.9041 2.00000 141 -4.8718 2.00000 142 -4.8028 2.00000 143 -4.7150 2.00000 144 -4.5985 2.00000 145 -4.5643 2.00000 146 -4.4510 2.00000 147 -4.4507 2.00000 148 -4.4284 2.00000 149 -4.4162 2.00000 150 -4.3204 2.00000 151 -4.2207 2.00000 152 -4.2013 2.00000 153 -3.8605 2.00000 154 -3.7762 2.00000 155 -2.9883 2.00000 156 -2.9619 2.00000 157 -2.9415 2.00000 158 -2.8546 2.00000 159 -2.6263 2.00000 160 -2.6172 2.00000 161 -1.1068 0.00000 162 0.1891 0.00000 163 0.3624 0.00000 164 0.8008 0.00000 165 1.3888 0.00000 166 1.5142 0.00000 167 2.0297 0.00000 168 2.1191 0.00000 169 2.2522 0.00000 170 2.2647 0.00000 171 2.3696 0.00000 172 2.5113 0.00000 173 2.6561 0.00000 174 2.7505 0.00000 175 2.8935 0.00000 176 3.0009 0.00000 177 3.0856 0.00000 178 3.1218 0.00000 179 3.1602 0.00000 180 3.3044 0.00000 181 3.3432 0.00000 182 3.3931 0.00000 183 3.4586 0.00000 184 3.5768 0.00000 185 3.6258 0.00000 186 3.7830 0.00000 187 3.8317 0.00000 188 3.8849 0.00000 189 3.9348 0.00000 190 4.0143 0.00000 191 4.0370 0.00000 192 4.0994 0.00000 193 4.1790 0.00000 194 4.3054 0.00000 195 4.3998 0.00000 196 4.4354 0.00000 197 4.4636 0.00000 198 4.5863 0.00000 199 4.6484 0.00000 200 4.8486 0.00000 201 4.9375 0.00000 202 5.0612 0.00000 203 5.0713 0.00000 204 5.1244 0.00000 205 5.1454 0.00000 206 5.2575 0.00000 207 5.2982 0.00000 208 5.3485 0.00000 209 5.4210 0.00000 210 5.4834 0.00000 211 5.5498 0.00000 212 5.5691 0.00000 213 5.5886 0.00000 214 5.6512 0.00000 215 5.7149 0.00000 216 5.7887 0.00000 217 5.8726 0.00000 218 5.9029 0.00000 219 5.9481 0.00000 220 5.9766 0.00000 221 6.0199 0.00000 222 6.0466 0.00000 223 6.1244 0.00000 224 6.1285 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2110 2.00000 3 -25.9531 2.00000 4 -25.9458 2.00000 5 -25.4253 2.00000 6 -25.3848 2.00000 7 -25.2202 2.00000 8 -25.1849 2.00000 9 -25.1778 2.00000 10 -25.1657 2.00000 11 -25.1099 2.00000 12 -24.9943 2.00000 13 -24.7983 2.00000 14 -24.7755 2.00000 15 -24.4039 2.00000 16 -24.3927 2.00000 17 -24.1543 2.00000 18 -24.1381 2.00000 19 -23.9181 2.00000 20 -23.8959 2.00000 21 -23.7949 2.00000 22 -23.7272 2.00000 23 -23.2721 2.00000 24 -23.2622 2.00000 25 -22.8318 2.00000 26 -22.8223 2.00000 27 -22.5052 2.00000 28 -22.4871 2.00000 29 -22.0410 2.00000 30 -22.0317 2.00000 31 -21.7757 2.00000 32 -21.6927 2.00000 33 -21.6347 2.00000 34 -21.5597 2.00000 35 -21.0661 2.00000 36 -20.9793 2.00000 37 -20.9009 2.00000 38 -20.8407 2.00000 39 -20.7397 2.00000 40 -20.7142 2.00000 41 -14.5172 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1.65395 2.05462 21.74244 0.005861 -0.004835 -0.000866 5.36479 1.20166 19.83773 -0.001350 0.002738 0.004420 5.25919 7.00491 21.74244 0.005861 -0.004835 -0.000866 2.49072 6.08214 23.11727 0.002053 0.005620 0.000762 2.36798 3.18008 18.94562 0.013726 0.001631 0.010360 6.09595 1.13184 23.11727 0.002053 0.005620 0.000762 5.97322 8.13038 18.94562 0.013726 0.001631 0.010360 6.19237 9.61990 23.76937 0.006417 0.010030 -0.001221 0.37965 8.09930 18.87624 -0.003209 0.006632 0.007552 2.58713 4.66961 23.76937 0.006417 0.010030 -0.001221 3.98489 3.14900 18.87624 -0.003209 0.006632 0.007552 ----------------------------------------------------------------------------------- total drift: 0.003416 0.000118 -0.006892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3587251064 eV energy without entropy= -505.3587251064 energy(sigma->0) = -505.35872511 d Force = 0.1565761E-04[ 0.159E-04, 0.154E-04] d Energy = 0.2073291E-04-0.508E-05 d Force = 0.2211264E+01[ 0.221E+01, 0.221E+01] d Ewald = 0.2211264E+01 0.495E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1609485E-03 (-0.1533646E-02) number of electron 320.0000020 magnetization augmentation part 24.2998244 magnetization free energy = -0.499925134093E+03 energy without entropy= -0.499925134093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2644464E-04 (-0.3201363E-04) number of electron 320.0000020 magnetization augmentation part 24.2999860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0815 1.0815 free energy = -0.499925160538E+03 energy without entropy= -0.499925160538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2558285E-05 (-0.6256761E-06) number of electron 320.0000020 magnetization augmentation part 24.2999860 magnetization free energy = -0.499925157980E+03 energy without entropy= -0.499925157980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6521 2 -41.6521 3 -44.3713 4 -44.3713 5 -99.7844 6 -96.7239 7 -99.7844 8 -96.7239 9 -79.4952 10 -76.2081 11 -79.4952 12 -76.2081 13 -79.8736 14 -76.2436 15 -79.8736 16 -76.2436 17 -79.1423 18 -76.7642 19 -79.1423 20 -76.7642 21 -79.5075 22 -76.5354 23 -79.5075 24 -76.5354 25 -78.5495 26 -76.9547 27 -78.5495 28 -76.9547 29 -78.0615 30 -77.0027 31 -78.0615 32 -77.0027 33 -77.8431 34 -77.3721 35 -77.8431 36 -77.3721 37 -80.4384 38 -80.4257 39 -80.4384 40 -80.4257 41 -80.5009 42 -80.3388 43 -80.5009 44 -80.3388 45 -81.2392 46 -79.6237 47 -81.2392 48 -79.6237 49 -42.4788 50 -39.9253 51 -42.4788 52 -39.9253 53 -42.1828 54 -39.9346 55 -42.1828 56 -39.9346 57 -41.0891 58 -40.3660 59 -41.0891 60 -40.3660 61 -42.0855 62 -40.3027 63 -42.0855 64 -40.3027 65 -41.8078 66 -40.1954 67 -41.8078 68 -40.1954 69 -40.6465 70 -40.9278 71 -40.6465 72 -40.9278 73 -43.3574 74 -43.9186 75 -43.3574 76 -43.9186 77 -43.7688 78 -43.7875 79 -43.7688 80 -43.7875 81 -43.9072 82 -43.7488 83 -43.9072 84 -43.7488 85 -43.3142 86 -43.8143 87 -43.3142 88 -43.8143 89 -45.0160 90 -42.9515 91 -45.0160 92 -42.9515 93 -45.0521 94 -43.0126 95 -45.0521 96 -43.0126 E-fermi : -2.3349 XC(G=0): -4.2139 alpha+bet : -3.1374 Fermi energy: -2.3349410635 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2267 2.00000 2 -28.2080 2.00000 3 -25.9552 2.00000 4 -25.9408 2.00000 5 -25.4392 2.00000 6 -25.3544 2.00000 7 -25.2374 2.00000 8 -25.1856 2.00000 9 -25.1653 2.00000 10 -25.1614 2.00000 11 -25.1579 2.00000 12 -24.9255 2.00000 13 -24.8015 2.00000 14 -24.7557 2.00000 15 -24.3459 2.00000 16 -24.3408 2.00000 17 -24.1011 2.00000 18 -24.0679 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0.00000 223 6.1245 0.00000 224 6.1271 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2198 2.00000 2 -28.2104 2.00000 3 -25.9509 2.00000 4 -25.9437 2.00000 5 -25.4236 2.00000 6 -25.3831 2.00000 7 -25.2186 2.00000 8 -25.1832 2.00000 9 -25.1790 2.00000 10 -25.1669 2.00000 11 -25.1080 2.00000 12 -24.9924 2.00000 13 -24.7965 2.00000 14 -24.7737 2.00000 15 -24.4027 2.00000 16 -24.3915 2.00000 17 -24.1547 2.00000 18 -24.1385 2.00000 19 -23.9170 2.00000 20 -23.8949 2.00000 21 -23.7925 2.00000 22 -23.7249 2.00000 23 -23.2729 2.00000 24 -23.2630 2.00000 25 -22.8313 2.00000 26 -22.8218 2.00000 27 -22.5050 2.00000 28 -22.4868 2.00000 29 -22.0418 2.00000 30 -22.0324 2.00000 31 -21.7762 2.00000 32 -21.6932 2.00000 33 -21.6348 2.00000 34 -21.5601 2.00000 35 -21.0675 2.00000 36 -20.9813 2.00000 37 -20.9024 2.00000 38 -20.8415 2.00000 39 -20.7397 2.00000 40 -20.7143 2.00000 41 -14.5161 2.00000 42 -14.3574 2.00000 43 -13.7612 2.00000 44 -13.7410 2.00000 45 -13.5769 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19.83783 -0.001725 0.001684 0.006636 5.25926 7.00504 21.74253 0.005749 -0.007625 -0.001823 2.49104 6.08223 23.11749 0.001756 0.005862 0.000642 2.36805 3.17994 18.94570 0.018380 0.003969 0.014628 6.09627 1.13194 23.11749 0.001756 0.005862 0.000642 5.97329 8.13024 18.94570 0.018380 0.003969 0.014628 6.19249 9.61990 23.76966 0.009564 0.014395 -0.006343 0.37977 8.09928 18.87639 -0.006922 0.008846 0.011735 2.58726 4.66960 23.76966 0.009564 0.014395 -0.006343 3.98501 3.14898 18.87639 -0.006922 0.008846 0.011735 ----------------------------------------------------------------------------------- total drift: 0.002313 0.000665 -0.001678 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3587393046 eV energy without entropy= -505.3587393046 energy(sigma->0) = -505.35873930 d Force = 0.1605549E-04[ 0.320E-06, 0.318E-04] d Energy = 0.1419815E-04 0.186E-05 d Force = 0.4422508E+01[ 0.442E+01, 0.442E+01] d Ewald = 0.4422509E+01-0.199E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4975608E-03 (-0.1056705E-01) number of electron 320.0000020 magnetization augmentation part 24.2995393 magnetization free energy = -0.499925658099E+03 energy without entropy= -0.499925658099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2010403E-03 (-0.2219888E-03) number of electron 320.0000020 magnetization augmentation part 24.2997307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 0.9139 free energy = -0.499925859139E+03 energy without entropy= -0.499925859139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1135832E-04 (-0.3679728E-05) number of electron 320.0000020 magnetization augmentation part 24.2995916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 0.9934 1.7449 free energy = -0.499925847781E+03 energy without entropy= -0.499925847781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2409783E-05 (-0.3300247E-05) number of electron 320.0000020 magnetization augmentation part 24.2995916 magnetization free energy = -0.499925845371E+03 energy without entropy= -0.499925845371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6529 2 -41.6529 3 -44.3691 4 -44.3691 5 -99.7830 6 -96.7249 7 -99.7830 8 -96.7249 9 -79.4953 10 -76.2090 11 -79.4953 12 -76.2090 13 -79.8720 14 -76.2412 15 -79.8720 16 -76.2412 17 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0.003771 0.004660 -0.009509 1.64094 3.01492 21.98995 -0.003332 0.011612 0.006941 5.18814 0.61833 20.65001 0.003771 0.004660 -0.009509 5.24617 7.96521 21.98995 -0.003332 0.011612 0.006941 3.01813 5.26028 23.12609 -0.004557 -0.009380 0.018880 3.20512 3.45001 19.40082 -0.004305 -0.016100 -0.025553 6.62336 0.30998 23.12609 -0.004557 -0.009380 0.018880 6.81035 8.40031 19.40082 -0.004305 -0.016100 -0.025553 1.12030 1.49679 16.74608 0.007640 -0.002121 0.002362 6.16949 7.89819 13.32301 -0.001293 -0.002172 -0.002662 4.72554 6.44709 16.74608 0.007640 -0.002121 0.002362 2.56426 2.94790 13.32301 -0.001293 -0.002172 -0.002662 1.83238 0.16399 17.18493 -0.000839 0.005705 0.002296 5.21692 9.09556 13.33144 0.000680 -0.006716 -0.003845 5.43762 5.11429 17.18493 -0.000839 0.005705 0.002296 1.61169 4.14526 13.33144 0.000680 -0.006716 -0.003845 1.08117 5.18212 15.52381 -0.004846 -0.001905 -0.001338 5.89666 5.07438 14.00550 -0.012662 -0.000248 0.006470 4.68641 0.23182 15.52381 -0.004846 -0.001905 -0.001338 2.29142 0.12408 14.00550 -0.012662 -0.000248 0.006470 1.70796 5.78602 16.82173 0.001155 -0.022959 -0.018796 5.19291 3.77482 13.33429 -0.008189 0.009099 0.005042 5.31319 0.83572 16.82173 0.001155 -0.022959 -0.018796 1.58768 8.72512 13.33429 -0.008189 0.009099 0.005042 1.54977 7.87268 15.80137 0.000789 0.003312 0.001265 6.42154 2.00912 14.00142 0.001818 -0.004337 -0.003193 5.15500 2.92239 15.80137 0.000789 0.003312 0.001265 2.81631 6.95942 14.00142 0.001818 -0.004337 -0.003193 0.29532 7.10625 15.32340 0.000414 0.004647 0.007941 0.66469 2.39624 14.52057 0.003900 -0.001718 -0.004900 3.90056 2.15595 15.32340 0.000414 0.004647 0.007941 4.26993 7.34654 14.52057 0.003900 -0.001718 -0.004900 0.96475 1.23560 19.93065 0.000300 0.002686 0.009415 0.97531 6.98059 21.57381 -0.000298 -0.009123 -0.004029 4.56998 6.18589 19.93065 0.000300 0.002686 0.009415 4.58055 2.03030 21.57381 -0.000298 -0.009123 -0.004029 1.91356 0.08810 20.53954 0.001646 0.000726 0.004930 1.87957 8.20865 21.55844 -0.002771 0.002413 0.004373 5.51880 5.03839 20.53954 0.001646 0.000726 0.004930 5.48481 3.25835 21.55844 -0.002771 0.002413 0.004373 0.76442 5.03602 20.45858 -0.003437 0.001119 0.005885 0.79261 3.30422 21.55053 0.002465 0.002179 0.002002 4.36965 0.08573 20.45858 -0.003437 0.001119 0.005885 4.39784 8.25452 21.55053 0.002465 0.002179 0.002002 1.75965 6.15240 19.83815 -0.002381 0.001653 0.007202 1.65427 2.05500 21.74273 0.004739 -0.007269 -0.002368 5.36489 1.20210 19.83815 -0.002381 0.001653 0.007202 5.25951 7.00529 21.74273 0.004739 -0.007269 -0.002368 2.49184 6.08252 23.11802 0.005476 -0.001078 0.001034 2.36840 3.17963 18.94603 0.018143 0.005399 0.017147 6.09707 1.13222 23.11802 0.005476 -0.001078 0.001034 5.97363 8.12993 18.94603 0.018143 0.005399 0.017147 6.19289 9.62003 23.77032 0.008557 0.013622 -0.006026 0.38000 8.09932 18.87685 -0.010870 0.011351 0.016947 2.58766 4.66974 23.77032 0.008557 0.013622 -0.006026 3.98524 3.14902 18.87685 -0.010870 0.011351 0.016947 ----------------------------------------------------------------------------------- total drift: 0.009926 0.009466 0.002085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3589754771 eV energy without entropy= -505.3589754771 energy(sigma->0) = -505.35897548 d Force = 0.2140876E-03[ 0.150E-03, 0.279E-03] d Energy = 0.2361726E-03-0.221E-04 d Force = 0.1139045E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1139045E+02 0.878E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000236 1 .order -0.000214 -0.000279 -0.000150 (g-gl).g = 0.171E-02 g.g = 0.142E-02 gl.gl = 0.118E-02 g(Force) = 0.142E-02 g(Stress)= 0.000E+00 ortho = 0.279E-05 gamma = 1.44766 trial = 0.19570 opt step = 0.42224 (harmonic = 0.42224) maximal distance =0.00183634 next E = -505.359040 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4281415E-03 (-0.1427865E-01) number of electron 320.0000019 magnetization augmentation part 24.2992615 magnetization free energy = -0.499926275922E+03 energy without entropy= -0.499926275922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2783017E-03 (-0.3065305E-03) number of electron 320.0000019 magnetization augmentation part 24.2994641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9061 0.9061 free energy = -0.499926554224E+03 energy without entropy= -0.499926554224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1678502E-04 (-0.5184941E-05) number of electron 320.0000019 magnetization augmentation part 24.2992735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 0.9860 1.7250 free energy = -0.499926537439E+03 energy without entropy= -0.499926537439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3466172E-05 (-0.4748999E-05) number of electron 320.0000019 magnetization augmentation part 24.2992735 magnetization free energy = -0.499926533973E+03 energy without entropy= -0.499926533973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6536 2 -41.6536 3 -44.3678 4 -44.3678 5 -99.7818 6 -96.7255 7 -99.7818 8 -96.7255 9 -79.4957 10 -76.2109 11 -79.4957 12 -76.2109 13 -79.8711 14 -76.2390 15 -79.8711 16 -76.2390 17 -79.1363 18 -76.7697 19 -79.1363 20 -76.7697 21 -79.5074 22 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0.348E+02 0.480E+02 -.243E+03 -.383E+02 -.532E+02 0.249E+03 0.353E+01 0.526E+01 -.554E+01 0.999E-06 0.423E-04 0.204E-03 -.337E+02 0.191E+02 -.421E+01 0.400E+02 -.215E+02 0.136E-01 -.630E+01 0.236E+01 0.419E+01 -.546E-03 0.430E-03 -.438E-03 0.348E+02 0.480E+02 -.243E+03 -.383E+02 -.532E+02 0.249E+03 0.353E+01 0.526E+01 -.554E+01 0.999E-06 0.423E-04 0.204E-03 -.337E+02 0.191E+02 -.421E+01 0.400E+02 -.215E+02 0.136E-01 -.630E+01 0.236E+01 0.419E+01 -.546E-03 0.430E-03 -.438E-03 ----------------------------------------------------------------------------------------------- -.603E+02 -.599E+01 0.197E+03 -.362E-12 0.878E-12 -.105E-11 0.603E+02 0.599E+01 -.197E+03 -.376E-02 0.452E-02 -.103E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11265 9.67375 15.15127 -0.002945 0.000898 -0.000611 3.50742 4.72346 15.15127 -0.002945 0.000898 -0.000611 6.76163 9.20936 21.23188 0.004654 0.002955 0.000810 3.15640 4.25906 21.23188 0.004654 0.002955 0.000810 3.16686 8.26051 19.03405 -0.005587 0.020305 0.031200 4.15945 1.26205 12.82176 -0.020225 -0.004512 0.011987 6.77210 3.31022 19.03405 -0.005587 0.020305 0.031200 0.55422 6.21234 12.82176 -0.020225 -0.004512 0.011987 0.80946 2.51875 18.91949 0.002092 0.002931 -0.006814 6.65384 6.92651 12.19227 0.002818 -0.008451 -0.002513 4.41470 7.46905 18.91949 0.002092 0.002931 -0.006814 3.04861 1.97622 12.19227 0.002818 -0.008451 -0.002513 3.11334 8.76710 20.52851 0.007202 -0.008287 -0.020096 4.45621 -0.02951 12.20166 -0.000391 -0.002478 -0.001247 6.71857 3.81680 20.52851 0.007202 -0.008287 -0.020096 0.85098 4.92079 12.20166 -0.000391 -0.002478 -0.001247 3.15004 9.44901 18.20722 0.001751 -0.004921 -0.003304 3.73826 0.96154 14.30504 0.002483 0.003456 -0.010849 6.75528 4.49871 18.20722 0.001751 -0.004921 -0.003304 0.13302 5.91184 14.30504 0.002483 0.003456 -0.010849 1.99988 7.36678 18.82853 -0.000760 0.000054 -0.005620 5.37236 2.13890 12.89556 0.003497 -0.002176 -0.010953 5.60512 2.41649 18.82853 -0.000760 0.000054 -0.005620 1.76713 7.08919 12.89556 0.003497 -0.002176 -0.010953 1.00826 0.53295 16.80051 -0.022358 -0.004724 -0.007359 5.76804 8.55050 13.99226 -0.007954 0.001666 -0.005411 4.61349 5.48324 16.80051 -0.022358 -0.004724 -0.007359 2.16280 3.60020 13.99226 -0.007954 0.001666 -0.005411 1.75310 4.99764 16.25034 0.002270 0.022157 0.015171 5.03936 4.58089 13.89576 0.045726 0.011628 -0.011032 5.35834 0.04735 16.25034 0.002270 0.022157 0.015171 1.43413 9.53118 13.89576 0.045726 0.011628 -0.011032 0.59138 7.81193 16.00386 -0.000556 -0.022854 -0.018066 7.05597 1.91134 14.79575 0.001373 -0.000582 0.000761 4.19661 2.86164 16.00386 -0.000556 -0.022854 -0.018066 3.45073 6.86164 14.79575 0.001373 -0.000582 0.000761 1.10359 0.63959 20.73543 0.001615 -0.007940 -0.005380 1.03761 7.88204 21.98907 0.009969 0.021458 0.007675 4.70882 5.58989 20.73543 0.001615 -0.007940 -0.005380 4.64284 2.93174 21.98907 0.009969 0.021458 0.007675 1.58300 5.56928 20.65052 0.001233 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14.00543 -0.032459 -0.010866 0.004971 1.70771 5.78566 16.82170 0.000837 -0.025110 -0.020098 5.19303 3.77471 13.33376 -0.009165 0.005500 0.003984 5.31294 0.83536 16.82170 0.000837 -0.025110 -0.020098 1.58779 8.72500 13.33376 -0.009165 0.005500 0.003984 1.54972 7.87244 15.80090 -0.008908 0.002919 0.003626 6.42098 2.00831 14.00060 0.000100 -0.003323 -0.006432 5.15495 2.92214 15.80090 -0.008908 0.002919 0.003626 2.81574 6.95861 14.00060 0.000100 -0.003323 -0.006432 0.29495 7.10609 15.32314 0.002709 0.009999 0.013837 0.66413 2.39576 14.51963 -0.000354 -0.004529 -0.003286 3.90018 2.15580 15.32314 0.002709 0.009999 0.013837 4.26937 7.34605 14.51963 -0.000354 -0.004529 -0.003286 0.96463 1.23606 19.93086 0.000672 0.002834 0.010724 0.97544 6.98105 21.57424 0.000207 -0.011770 -0.005408 4.56986 6.18636 19.93086 0.000672 0.002834 0.010724 4.58068 2.03075 21.57424 0.000207 -0.011770 -0.005408 1.91361 0.08870 20.53963 0.000028 0.002024 0.006048 1.87984 8.20906 21.55830 -0.003583 0.001610 0.005526 5.51885 5.03900 20.53963 0.000028 0.002024 0.006048 5.48508 3.25877 21.55830 -0.003583 0.001610 0.005526 0.76459 5.03629 20.45904 0.000112 0.004091 0.006714 0.79281 3.30468 21.55097 0.003816 0.000469 0.002463 4.36982 0.08599 20.45904 0.000112 0.004091 0.006714 4.39804 8.25498 21.55097 0.003816 0.000469 0.002463 1.75973 6.15277 19.83851 -0.002944 0.001976 0.007597 1.65456 2.05529 21.74297 0.003648 -0.006652 -0.002932 5.36496 1.20247 19.83851 -0.002944 0.001976 0.007597 5.25979 7.00558 21.74297 0.003648 -0.006652 -0.002932 2.49277 6.08284 23.11864 0.009875 -0.009079 0.001542 2.36880 3.17927 18.94641 0.017714 0.007123 0.019997 6.09801 1.13255 23.11864 0.009875 -0.009079 0.001542 5.97404 8.12957 18.94641 0.017714 0.007123 0.019997 6.19335 9.62018 23.77108 0.007502 0.012814 -0.005599 0.38026 8.09936 18.87739 -0.015177 0.014306 0.022930 2.58812 4.66989 23.77108 0.007502 0.012814 -0.005599 3.98550 3.14906 18.87739 -0.015177 0.014306 0.022930 ----------------------------------------------------------------------------------- total drift: 0.011293 0.010921 0.003557 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3591414618 eV energy without entropy= -505.3591414618 energy(sigma->0) = -505.35914146 d Force = 0.1098767E-03[ 0.467E-04, 0.173E-03] d Energy = 0.1659847E-03-0.561E-04 d Force = 0.1318504E+02[ 0.132E+02, 0.132E+02] d Ewald = 0.1318504E+02-0.653E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5702452E-03 (-0.5853538E-02) number of electron 320.0000020 magnetization augmentation part 24.3008635 magnetization free energy = -0.499927107684E+03 energy without entropy= -0.499927107684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1203838E-03 (-0.1420261E-03) number of electron 320.0000020 magnetization augmentation part 24.3007060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 1.0557 free energy = -0.499927228068E+03 energy without entropy= -0.499927228068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1030837E-04 (-0.3653228E-05) number of electron 320.0000020 magnetization augmentation part 24.3006419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 1.0305 1.5956 free energy = -0.499927217759E+03 energy without entropy= -0.499927217759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1453860E-05 (-0.1649617E-05) number of electron 320.0000020 magnetization augmentation part 24.3006419 magnetization free energy = -0.499927216306E+03 energy without entropy= -0.499927216306E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6545 2 -41.6545 3 -44.3694 4 -44.3694 5 -99.7805 6 -96.7236 7 -99.7805 8 -96.7236 9 -79.4925 10 -76.2121 11 -79.4925 12 -76.2121 13 -79.8752 14 -76.2352 15 -79.8752 16 -76.2352 17 -79.1338 18 -76.7690 19 -79.1338 20 -76.7690 21 -79.5041 22 -76.5359 23 -79.5041 24 -76.5359 25 -78.5539 26 -76.9579 27 -78.5539 28 -76.9579 29 -78.0616 30 -77.0057 31 -78.0616 32 -77.0057 33 -77.8458 34 -77.3737 35 -77.8458 36 -77.3737 37 -80.4387 38 -80.4219 39 -80.4387 40 -80.4219 41 -80.4995 42 -80.3353 43 -80.4995 44 -80.3353 45 -81.2361 46 -79.6259 47 -81.2361 48 -79.6259 49 -42.4837 50 -39.9287 51 -42.4837 52 -39.9287 53 -42.1871 54 -39.9374 55 -42.1871 56 -39.9374 57 -41.0874 58 -40.3609 59 -41.0874 60 -40.3609 61 -42.0928 62 -40.3108 63 -42.0928 64 -40.3108 65 -41.8040 66 -40.1975 67 -41.8040 68 -40.1975 69 -40.6495 70 -40.9272 71 -40.6495 72 -40.9272 73 -43.3562 74 -43.9118 75 -43.3562 76 -43.9118 77 -43.7689 78 -43.7859 79 -43.7689 80 -43.7859 81 -43.9012 82 -43.7475 83 -43.9012 84 -43.7475 85 -43.3162 86 -43.8080 87 -43.3162 88 -43.8080 89 -45.0103 90 -42.9589 91 -45.0103 92 -42.9589 93 -45.0544 94 -43.0148 95 -45.0544 96 -43.0148 E-fermi : -2.3356 XC(G=0): -4.2189 alpha+bet : -3.1374 Fermi energy: -2.3356261298 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2265 2.00000 2 -28.2077 2.00000 3 -25.9524 2.00000 4 -25.9380 2.00000 5 -25.4365 2.00000 6 -25.3517 2.00000 7 -25.2360 2.00000 8 -25.1885 2.00000 9 -25.1643 2.00000 10 -25.1631 2.00000 11 -25.1547 2.00000 12 -24.9222 2.00000 13 -24.7989 2.00000 14 -24.7527 2.00000 15 -24.3474 2.00000 16 -24.3423 2.00000 17 -24.0993 2.00000 18 -24.0667 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0.753E+01 0.183E+01 -.634E-04 0.103E-03 0.205E-03 0.403E+02 -.693E+02 -.191E+03 -.446E+02 0.764E+02 0.191E+03 0.431E+01 -.713E+01 0.183E+00 -.635E-04 -.498E-05 -.122E-03 0.370E+02 0.151E+02 -.882E+01 -.436E+02 -.172E+02 0.525E+01 0.661E+01 0.205E+01 0.354E+01 0.290E-03 0.329E-03 0.498E-03 0.403E+02 -.693E+02 -.191E+03 -.446E+02 0.764E+02 0.191E+03 0.431E+01 -.713E+01 0.183E+00 -.635E-04 -.498E-05 -.122E-03 0.370E+02 0.151E+02 -.882E+01 -.436E+02 -.172E+02 0.525E+01 0.661E+01 0.205E+01 0.354E+01 0.290E-03 0.329E-03 0.498E-03 0.348E+02 0.480E+02 -.243E+03 -.384E+02 -.532E+02 0.249E+03 0.353E+01 0.526E+01 -.554E+01 -.801E-04 -.299E-04 -.152E-03 -.338E+02 0.191E+02 -.420E+01 0.401E+02 -.214E+02 -.142E-01 -.632E+01 0.236E+01 0.420E+01 -.304E-03 0.371E-03 0.435E-03 0.348E+02 0.480E+02 -.243E+03 -.384E+02 -.532E+02 0.249E+03 0.353E+01 0.526E+01 -.554E+01 -.801E-04 -.299E-04 -.152E-03 -.338E+02 0.191E+02 -.420E+01 0.401E+02 -.214E+02 -.142E-01 -.632E+01 0.236E+01 0.420E+01 -.304E-03 0.371E-03 0.435E-03 ----------------------------------------------------------------------------------------------- -.603E+02 -.604E+01 0.197E+03 -.441E-12 0.632E-12 -.810E-11 0.603E+02 0.604E+01 -.197E+03 -.109E-01 0.753E-02 0.945E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11259 9.67352 15.15114 -0.003914 0.001607 -0.001892 3.50735 4.72322 15.15114 -0.003914 0.001607 -0.001892 6.76184 9.20959 21.23199 0.003624 0.002286 0.000783 3.15661 4.25930 21.23199 0.003624 0.002286 0.000783 3.16695 8.26097 19.03457 -0.002973 0.010245 0.006913 4.15899 1.26195 12.82159 0.001340 -0.019374 0.004511 6.77218 3.31067 19.03457 -0.002973 0.010245 0.006913 0.55375 6.21225 12.82159 0.001340 -0.019374 0.004511 0.80946 2.51893 18.91957 -0.000091 0.003888 -0.002811 6.65371 6.92633 12.19206 -0.009266 -0.001483 -0.007878 4.41470 7.46923 18.91957 -0.000091 0.003888 -0.002811 3.04847 1.97603 12.19206 -0.009266 -0.001483 -0.007878 3.11365 8.76739 20.52835 0.005813 -0.002664 -0.005211 4.45579 -0.02977 12.20133 -0.003795 0.003853 0.002216 6.71888 3.81710 20.52835 0.005813 -0.002664 -0.005211 0.85055 4.92053 12.20133 -0.003795 0.003853 0.002216 3.15038 9.44920 18.20730 0.000662 -0.002327 -0.001009 3.73816 0.96145 14.30456 0.000304 0.002793 -0.004038 6.75562 4.49890 18.20730 0.000662 -0.002327 -0.001009 0.13293 5.91174 14.30456 0.000304 0.002793 -0.004038 1.99992 7.36724 18.82864 0.001831 0.003881 -0.000712 5.37221 2.13862 12.89500 -0.001758 -0.003819 -0.010728 5.60515 2.41694 18.82864 0.001831 0.003881 -0.000712 1.76698 7.08891 12.89500 -0.001758 -0.003819 -0.010728 1.00789 0.53286 16.80028 -0.010473 -0.004075 -0.002278 5.76790 8.55032 13.99200 -0.004414 -0.001104 -0.003172 4.61313 5.48315 16.80028 -0.010473 -0.004075 -0.002278 2.16267 3.60003 13.99200 -0.004414 -0.001104 -0.003172 1.75279 4.99763 16.25051 0.000339 -0.003399 -0.010038 5.03987 4.58048 13.89586 0.021239 0.007189 -0.005341 5.35803 0.04734 16.25051 0.000339 -0.003399 -0.010038 1.43464 9.53078 13.89586 0.021239 0.007189 -0.005341 0.59127 7.81157 16.00369 0.001136 -0.014345 -0.011294 7.05567 1.91091 14.79519 0.003212 -0.000965 -0.000172 4.19650 2.86128 16.00369 0.001136 -0.014345 -0.011294 3.45043 6.86121 14.79519 0.003212 -0.000965 -0.000172 1.10364 0.63986 20.73556 0.000804 -0.008190 -0.001545 1.03795 7.88255 21.98928 0.003994 0.006592 0.003755 4.70887 5.59016 20.73556 0.000804 -0.008190 -0.001545 4.64318 2.93225 21.98928 0.003994 0.006592 0.003755 1.58307 5.56964 20.65068 0.000328 -0.004317 -0.003852 1.64123 3.01549 21.99055 -0.000323 0.003501 0.005882 5.18831 0.61935 20.65068 0.000328 -0.004317 -0.003852 5.24647 7.96578 21.99055 -0.000323 0.003501 0.005882 3.01877 5.25999 23.12708 0.003301 0.007144 0.004015 3.20532 3.44913 19.40194 0.001843 -0.006133 -0.009684 6.62400 0.30969 23.12708 0.003301 0.007144 0.004015 6.81055 8.39943 19.40194 0.001843 -0.006133 -0.009684 1.12039 1.49657 16.74611 0.004964 0.000876 0.000920 6.16911 7.89762 13.32242 -0.001860 -0.000895 -0.003554 4.72562 6.44686 16.74611 0.004964 0.000876 0.000920 2.56387 2.94732 13.32242 -0.001860 -0.000895 -0.003554 1.83219 0.16378 17.18371 -0.001630 0.003410 0.003583 5.21674 9.09521 13.33118 -0.002659 -0.004505 -0.008642 5.43743 5.11407 17.18371 -0.001630 0.003410 0.003583 1.61151 4.14492 13.33118 -0.002659 -0.004505 -0.008642 1.08041 5.18202 15.52362 0.002892 -0.004549 0.005565 5.89684 5.07386 14.00545 -0.015034 -0.003374 0.005200 4.68564 0.23173 15.52362 0.002892 -0.004549 0.005565 2.29161 0.12357 14.00545 -0.015034 -0.003374 0.005200 1.70757 5.78516 16.82144 -0.000812 0.000060 -0.001661 5.19298 3.77470 13.33351 -0.005266 -0.000936 -0.000505 5.31281 0.83486 16.82144 -0.000812 0.000060 -0.001661 1.58775 8.72500 13.33351 -0.005266 -0.000936 -0.000505 1.54959 7.87233 15.80067 -0.009212 0.001838 0.003273 6.42066 2.00781 14.00006 -0.000948 -0.002731 -0.007977 5.15482 2.92203 15.80067 -0.009212 0.001838 0.003273 2.81542 6.95810 14.00006 -0.000948 -0.002731 -0.007977 0.29476 7.10612 15.32315 0.001227 0.004087 0.008125 0.66381 2.39543 14.51905 -0.001969 -0.005621 -0.002639 3.90000 2.15582 15.32315 0.001227 0.004087 0.008125 4.26905 7.34572 14.51905 -0.001969 -0.005621 -0.002639 0.96456 1.23636 19.93110 0.000704 0.005575 0.007191 0.97552 6.98117 21.57443 0.002165 0.001252 0.000379 4.56980 6.18666 19.93110 0.000704 0.005575 0.007191 4.58076 2.03087 21.57443 0.002165 0.001252 0.000379 1.91364 0.08907 20.53975 0.000940 0.002031 0.005261 1.87996 8.20931 21.55829 0.000702 0.003195 0.004291 5.51887 5.03936 20.53975 0.000940 0.002031 0.005261 5.48519 3.25902 21.55829 0.000702 0.003195 0.004291 0.76468 5.03649 20.45939 0.001570 0.005540 0.005760 0.79297 3.30495 21.55125 0.002863 0.000351 0.001950 4.36992 0.08619 20.45939 0.001570 0.005540 0.005760 4.39820 8.25525 21.55125 0.002863 0.000351 0.001950 1.75974 6.15300 19.83881 -0.002271 0.006117 0.001343 1.65476 2.05538 21.74307 0.002720 0.003392 -0.000717 5.36497 1.20271 19.83881 -0.002271 0.006117 0.001343 5.26000 7.00567 21.74307 0.002720 0.003392 -0.000717 2.49342 6.08293 23.11901 0.007446 -0.006163 0.002431 2.36924 3.17915 18.94686 -0.000166 0.000633 0.008398 6.09865 1.13263 23.11901 0.007446 -0.006163 0.002431 5.97447 8.12944 18.94686 -0.000166 0.000633 0.008398 6.19371 9.62042 23.77144 -0.000406 0.002912 0.005586 0.38024 8.09955 18.87797 0.001275 0.006718 0.010019 2.58847 4.67012 23.77144 -0.000406 0.002912 0.005586 3.98547 3.14926 18.87797 0.001275 0.006718 0.010019 ----------------------------------------------------------------------------------- total drift: 0.006154 0.010232 0.005763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3594732313 eV energy without entropy= -505.3594732313 energy(sigma->0) = -505.35947323 d Force = 0.3066451E-03[ 0.197E-03, 0.416E-03] d Energy = 0.3317694E-03-0.251E-04 d Force = 0.7541310E+01[ 0.754E+01, 0.754E+01] d Ewald = 0.7541310E+01-0.138E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000332 1 .order -0.000307 -0.000416 -0.000197 (g-gl).g = 0.763E-03 g.g = 0.162E-02 gl.gl = 0.142E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.206E-03 gamma = 0.53734 trial = 0.24101 opt step = 0.45816 (harmonic = 0.45816) maximal distance =0.00122972 next E = -505.359537 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3192590E-03 (-0.4727780E-02) number of electron 320.0000020 magnetization augmentation part 24.3021337 magnetization free energy = -0.499927537019E+03 energy without entropy= -0.499927537019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9546937E-04 (-0.1134267E-03) number of electron 320.0000020 magnetization augmentation part 24.3019868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0585 1.0585 free energy = -0.499927632488E+03 energy without entropy= -0.499927632488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8747789E-05 (-0.2834407E-05) number of electron 320.0000020 magnetization augmentation part 24.3019868 magnetization free energy = -0.499927623740E+03 energy without entropy= -0.499927623740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6548 2 -41.6548 3 -44.3713 4 -44.3713 5 -99.7799 6 -96.7221 7 -99.7799 8 -96.7221 9 -79.4896 10 -76.2132 11 -79.4896 12 -76.2132 13 -79.8794 14 -76.2321 15 -79.8794 16 -76.2321 17 -79.1316 18 -76.7680 19 -79.1316 20 -76.7680 21 -79.5014 22 -76.5324 23 -79.5014 24 -76.5324 25 -78.5545 26 -76.9572 27 -78.5545 28 -76.9572 29 -78.0609 30 -77.0061 31 -78.0609 32 -77.0061 33 -77.8462 34 -77.3717 35 -77.8462 36 -77.3717 37 -80.4412 38 -80.4235 39 -80.4412 40 -80.4235 41 -80.5017 42 -80.3373 43 -80.5017 44 -80.3373 45 -81.2373 46 -79.6280 47 -81.2373 48 -79.6280 49 -42.4827 50 -39.9283 51 -42.4827 52 -39.9283 53 -42.1844 54 -39.9373 55 -42.1844 56 -39.9373 57 -41.0857 58 -40.3666 59 -41.0857 60 -40.3666 61 -42.0998 62 -40.3128 63 -42.0998 64 -40.3128 65 -41.8038 66 -40.1961 67 -41.8038 68 -40.1961 69 -40.6535 70 -40.9255 71 -40.6535 72 -40.9255 73 -43.3577 74 -43.9089 75 -43.3577 76 -43.9089 77 -43.7719 78 -43.7899 79 -43.7719 80 -43.7899 81 -43.9024 82 -43.7503 83 -43.9024 84 -43.7503 85 -43.3190 86 -43.8066 87 -43.3190 88 -43.8066 89 -45.0126 90 -42.9655 91 -45.0126 92 -42.9655 93 -45.0601 94 -43.0212 95 -45.0601 96 -43.0212 E-fermi : -2.3345 XC(G=0): -4.2172 alpha+bet : -3.1374 Fermi energy: -2.3344769350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2268 2.00000 2 -28.2080 2.00000 3 -25.9553 2.00000 4 -25.9410 2.00000 5 -25.4380 2.00000 6 -25.3531 2.00000 7 -25.2379 2.00000 8 -25.1879 2.00000 9 -25.1646 2.00000 10 -25.1637 2.00000 11 -25.1562 2.00000 12 -24.9236 2.00000 13 -24.8006 2.00000 14 -24.7540 2.00000 15 -24.3503 2.00000 16 -24.3453 2.00000 17 -24.0968 2.00000 18 -24.0649 2.00000 19 -24.0505 2.00000 20 -24.0377 2.00000 21 -23.8199 2.00000 22 -23.7245 2.00000 23 -23.2814 2.00000 24 -23.2618 2.00000 25 -22.8379 2.00000 26 -22.8188 2.00000 27 -22.5170 2.00000 28 -22.4808 2.00000 29 -22.0165 2.00000 30 -22.0008 2.00000 31 -21.7910 2.00000 32 -21.7274 2.00000 33 -21.6262 2.00000 34 -21.5730 2.00000 35 -21.1384 2.00000 36 -20.9602 2.00000 37 -20.9132 2.00000 38 -20.8047 2.00000 39 -20.7542 2.00000 40 -20.6953 2.00000 41 -14.5255 2.00000 42 -14.1619 2.00000 43 -13.7719 2.00000 44 -13.7354 2.00000 45 -13.5711 2.00000 46 -13.4749 2.00000 47 -13.2158 2.00000 48 -12.8846 2.00000 49 -12.6546 2.00000 50 -12.6376 2.00000 51 -12.6162 2.00000 52 -12.4951 2.00000 53 -12.3535 2.00000 54 -12.3183 2.00000 55 -11.7025 2.00000 56 -11.6598 2.00000 57 -11.5831 2.00000 58 -11.4695 2.00000 59 -11.4269 2.00000 60 -11.4036 2.00000 61 -11.3055 2.00000 62 -10.9362 2.00000 63 -10.8809 2.00000 64 -10.8439 2.00000 65 -10.6950 2.00000 66 -10.6440 2.00000 67 -10.5406 2.00000 68 -10.5393 2.00000 69 -10.3442 2.00000 70 -10.3193 2.00000 71 -10.2712 2.00000 72 -10.2140 2.00000 73 -10.1159 2.00000 74 -10.0465 2.00000 75 -9.9583 2.00000 76 -9.9125 2.00000 77 -9.8994 2.00000 78 -9.7386 2.00000 79 -9.7297 2.00000 80 -9.7028 2.00000 81 -9.5889 2.00000 82 -9.4799 2.00000 83 -9.4461 2.00000 84 -9.3595 2.00000 85 -9.3003 2.00000 86 -9.0992 2.00000 87 -8.7098 2.00000 88 -8.5833 2.00000 89 -8.5612 2.00000 90 -8.4207 2.00000 91 -8.4130 2.00000 92 -8.2698 2.00000 93 -8.2655 2.00000 94 -8.1975 2.00000 95 -8.0846 2.00000 96 -8.0599 2.00000 97 -7.9907 2.00000 98 -7.9369 2.00000 99 -7.8332 2.00000 100 -7.7929 2.00000 101 -7.7037 2.00000 102 -7.6828 2.00000 103 -7.6641 2.00000 104 -7.6569 2.00000 105 -7.6481 2.00000 106 -7.6060 2.00000 107 -7.5501 2.00000 108 -7.5359 2.00000 109 -7.4626 2.00000 110 -7.4559 2.00000 111 -7.4528 2.00000 112 -7.3847 2.00000 113 -7.3245 2.00000 114 -7.3018 2.00000 115 -7.2619 2.00000 116 -7.2346 2.00000 117 -7.2299 2.00000 118 -7.0744 2.00000 119 -7.0673 2.00000 120 -6.8450 2.00000 121 -6.7367 2.00000 122 -6.7123 2.00000 123 -6.5759 2.00000 124 -6.4781 2.00000 125 -6.4233 2.00000 126 -6.2835 2.00000 127 -6.1240 2.00000 128 -5.9879 2.00000 129 -5.9725 2.00000 130 -5.8791 2.00000 131 -5.8060 2.00000 132 -5.7180 2.00000 133 -5.5745 2.00000 134 -5.4751 2.00000 135 -5.3459 2.00000 136 -5.2547 2.00000 137 -5.2088 2.00000 138 -5.1349 2.00000 139 -5.0672 2.00000 140 -4.9061 2.00000 141 -4.8742 2.00000 142 -4.8043 2.00000 143 -4.7171 2.00000 144 -4.5994 2.00000 145 -4.5664 2.00000 146 -4.4530 2.00000 147 -4.4511 2.00000 148 -4.4291 2.00000 149 -4.4166 2.00000 150 -4.3209 2.00000 151 -4.2247 2.00000 152 -4.2032 2.00000 153 -3.8629 2.00000 154 -3.7769 2.00000 155 -2.9888 2.00000 156 -2.9626 2.00000 157 -2.9409 2.00000 158 -2.8541 2.00000 159 -2.6249 2.00000 160 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80616.24622 81068.01870-87679.47383 -484.71852 150.17590 595.24891 Hartree 85374.13279 85737.78722-79852.46520 -334.19767 78.86001 340.94830 E(xc) -1471.38996 -1470.93803 -1474.32831 -0.55952 0.14899 1.79240 Local ************************163171.40904 808.63834 -208.96489 -892.99434 n-local -841.68578 -836.51437 -859.10913 -2.79039 -2.48137 2.64005 augment 207.77041 208.52635 219.68496 0.43762 -1.43856 -2.54237 Kinetic 6079.08922 6081.22826 6265.97926 9.44238 -15.53838 -44.68105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80729 -6.84370 -5.85956 0.15196 -0.12463 0.15266 ------------------------------------------------------------------------------------- Total 5.61652 4.17946 -1.42412 -3.59578 0.63707 0.56456 in kB 4.84819 3.60772 -1.22931 -3.10388 0.54992 0.48733 external pressure = 2.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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-.384E+02 -.533E+02 0.249E+03 0.354E+01 0.527E+01 -.555E+01 -.321E-03 -.164E-04 -.678E-03 -.339E+02 0.190E+02 -.419E+01 0.402E+02 -.214E+02 -.393E-01 -.633E+01 0.236E+01 0.420E+01 -.248E-03 0.682E-03 0.698E-03 ----------------------------------------------------------------------------------------------- -.604E+02 -.610E+01 0.197E+03 -.227E-12 0.377E-12 0.348E-11 0.604E+02 0.607E+01 -.197E+03 -.835E-02 0.360E-01 0.279E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11253 9.67331 15.15102 -0.004757 0.002462 -0.002989 3.50729 4.72302 15.15102 -0.004757 0.002462 -0.002989 6.76203 9.20980 21.23210 0.002702 0.001742 0.000583 3.15679 4.25951 21.23210 0.002702 0.001742 0.000583 3.16703 8.26138 19.03504 -0.000594 0.001330 -0.014884 4.15857 1.26186 12.82143 0.020477 -0.031810 -0.001412 6.77226 3.31108 19.03504 -0.000594 0.001330 -0.014884 0.55333 6.21216 12.82143 0.020477 -0.031810 -0.001412 0.80946 2.51910 18.91965 -0.001258 0.003931 0.000576 6.65358 6.92617 12.19188 -0.018072 0.003692 -0.011812 4.41470 7.46939 18.91965 -0.001258 0.003931 0.000576 3.04835 1.97587 12.19188 -0.018072 0.003692 -0.011812 3.11393 8.76765 20.52820 0.003904 0.001303 0.008124 4.45540 -0.03000 12.20103 -0.006926 0.010124 0.005535 6.71917 3.81736 20.52820 0.003904 0.001303 0.008124 0.85017 4.92029 12.20103 -0.006926 0.010124 0.005535 3.15069 9.44937 18.20737 -0.001242 -0.000646 0.001003 3.73808 0.96136 14.30412 -0.001379 0.002434 0.001649 6.75592 4.49907 18.20737 -0.001242 -0.000646 0.001003 0.13284 5.91165 14.30412 -0.001379 0.002434 0.001649 1.99995 7.36764 18.82874 0.003088 0.005419 0.003168 5.37207 2.13836 12.89451 -0.005184 -0.004470 -0.010688 5.60518 2.41735 18.82874 0.003088 0.005419 0.003168 1.76684 7.08866 12.89451 -0.005184 -0.004470 -0.010688 1.00757 0.53278 16.80008 -0.000159 -0.003804 0.002427 5.76778 8.55017 13.99177 -0.001963 -0.003091 -0.000326 4.61280 5.48307 16.80008 -0.000159 -0.003804 0.002427 2.16254 3.59987 13.99177 -0.001963 -0.003091 -0.000326 1.75251 4.99762 16.25067 -0.000936 -0.025157 -0.032210 5.04033 4.58011 13.89595 0.000704 0.004443 -0.000574 5.35775 0.04733 16.25067 -0.000936 -0.025157 -0.032210 1.43509 9.53041 13.89595 0.000704 0.004443 -0.000574 0.59117 7.81124 16.00354 0.002703 -0.007591 -0.005668 7.05540 1.91052 14.79469 0.004440 -0.001540 0.000252 4.19640 2.86095 16.00354 0.002703 -0.007591 -0.005668 3.45016 6.86082 14.79469 0.004440 -0.001540 0.000252 1.10368 0.64010 20.73569 0.000148 -0.009544 0.001406 1.03825 7.88300 21.98946 -0.001381 -0.006574 0.000177 4.70892 5.59040 20.73569 0.000148 -0.009544 0.001406 4.64349 2.93271 21.98946 -0.001381 -0.006574 0.000177 1.58314 5.56998 20.65082 -0.000751 -0.008773 0.002322 1.64130 3.01576 21.99079 0.002068 -0.005716 0.004147 5.18837 0.61968 20.65082 -0.000751 -0.008773 0.002322 5.24654 7.96606 21.99079 0.002068 -0.005716 0.004147 3.01892 5.25989 23.12752 0.012679 0.013368 -0.007465 3.20538 3.44871 19.40206 0.002981 0.008329 0.014093 6.62416 0.30960 23.12752 0.012679 0.013368 -0.007465 6.81062 8.39900 19.40206 0.002981 0.008329 0.014093 1.12046 1.49651 16.74614 0.002611 -0.001041 0.000242 6.16898 7.89742 13.32220 -0.002537 0.000177 -0.003230 4.72570 6.44681 16.74614 0.002611 -0.001041 0.000242 2.56374 2.94712 13.32220 -0.002537 0.000177 -0.003230 1.83217 0.16373 17.18336 -0.008430 0.004448 0.001141 5.21669 9.09505 13.33106 -0.005156 -0.002177 -0.011657 5.43740 5.11402 17.18336 -0.008430 0.004448 0.001141 1.61145 4.14476 13.33106 -0.005156 -0.002177 -0.011657 1.08015 5.18197 15.52356 0.006906 -0.005310 0.009526 5.89669 5.07362 14.00547 0.000320 0.003382 0.005438 4.68538 0.23167 15.52356 0.006906 -0.005310 0.009526 2.29145 0.12333 14.00547 0.000320 0.003382 0.005438 1.70745 5.78471 16.82122 -0.002144 0.022734 0.014810 5.19295 3.77470 13.33329 -0.001779 -0.006436 -0.004350 5.31269 0.83441 16.82122 -0.002144 0.022734 0.014810 1.58771 8.72499 13.33329 -0.001779 -0.006436 -0.004350 1.54947 7.87223 15.80046 -0.009275 0.000870 0.002941 6.42037 2.00735 13.99957 -0.001952 -0.002152 -0.009186 5.15470 2.92194 15.80046 -0.009275 0.000870 0.002941 2.81513 6.95765 13.99957 -0.001952 -0.002152 -0.009186 0.29460 7.10614 15.32316 -0.000014 -0.001100 0.003092 0.66352 2.39513 14.51853 -0.003019 -0.006258 -0.002029 3.89983 2.15585 15.32316 -0.000014 -0.001100 0.003092 4.26875 7.34542 14.51853 -0.003019 -0.006258 -0.002029 0.96451 1.23663 19.93132 0.000695 0.008065 0.003991 0.97559 6.98128 21.57459 0.003930 0.012732 0.005493 4.56974 6.18693 19.93132 0.000695 0.008065 0.003991 4.58083 2.03098 21.57459 0.003930 0.012732 0.005493 1.91366 0.08940 20.53986 0.001653 0.002083 0.004583 1.88006 8.20954 21.55828 0.004487 0.004714 0.003267 5.51890 5.03969 20.53986 0.001653 0.002083 0.004583 5.48530 3.25925 21.55828 0.004487 0.004714 0.003267 0.76477 5.03667 20.45970 0.002953 0.006914 0.004902 0.79311 3.30519 21.55150 0.002032 0.000263 0.001511 4.37001 0.08637 20.45970 0.002953 0.006914 0.004902 4.39835 8.25549 21.55150 0.002032 0.000263 0.001511 1.75975 6.15321 19.83908 -0.001639 0.009882 -0.004299 1.65495 2.05545 21.74316 0.001861 0.012417 0.001274 5.36498 1.20292 19.83908 -0.001639 0.009882 -0.004299 5.26018 7.00575 21.74316 0.001861 0.012417 0.001274 2.49400 6.08300 23.11934 0.005066 -0.003410 0.003266 2.36963 3.17904 18.94727 -0.016261 -0.004971 -0.002108 6.09924 1.13271 23.11934 0.005066 -0.003410 0.003266 5.97487 8.12933 18.94727 -0.016261 -0.004971 -0.002108 6.19402 9.62063 23.77178 -0.007594 -0.005846 0.015624 0.38021 8.09972 18.87849 0.015993 0.000162 -0.001675 2.58879 4.67034 23.77178 -0.007594 -0.005846 0.015624 3.98545 3.14943 18.87849 0.015993 0.000162 -0.001675 ----------------------------------------------------------------------------------- total drift: 0.001480 0.003041 -0.000728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3595646483 eV energy without entropy= -505.3595646483 energy(sigma->0) = -505.35956465 d Force = 0.8401932E-04[-0.965E-05, 0.178E-03] d Energy = 0.9141698E-04-0.740E-05 d Force = 0.6794065E+01[ 0.679E+01, 0.679E+01] d Ewald = 0.6794065E+01 0.211E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4394018E-03 (-0.5339702E-02) number of electron 320.0000020 magnetization augmentation part 24.3029018 magnetization free energy = -0.499928071890E+03 energy without entropy= -0.499928071890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1040514E-03 (-0.1208024E-03) number of electron 320.0000020 magnetization augmentation part 24.3028605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 1.0875 free energy = -0.499928175941E+03 energy without entropy= -0.499928175941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8176175E-05 (-0.2774723E-05) number of electron 320.0000020 magnetization augmentation part 24.3028605 magnetization free energy = -0.499928167765E+03 energy without entropy= -0.499928167765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6552 2 -41.6552 3 -44.3734 4 -44.3734 5 -99.7799 6 -96.7197 7 -99.7799 8 -96.7197 9 -79.4884 10 -76.2073 11 -79.4884 12 -76.2073 13 -79.8817 14 -76.2327 15 -79.8817 16 -76.2327 17 -79.1314 18 -76.7663 19 -79.1314 20 -76.7663 21 -79.5013 22 -76.5295 23 -79.5013 24 -76.5295 25 -78.5554 26 -76.9559 27 -78.5554 28 -76.9559 29 -78.0616 30 -77.0062 31 -78.0616 32 -77.0062 33 -77.8472 34 -77.3702 35 -77.8472 36 -77.3702 37 -80.4434 38 -80.4253 39 -80.4434 40 -80.4253 41 -80.5033 42 -80.3393 43 -80.5033 44 -80.3393 45 -81.2391 46 -79.6294 47 -81.2391 48 -79.6294 49 -42.4816 50 -39.9260 51 -42.4816 52 -39.9260 53 -42.1848 54 -39.9363 55 -42.1848 56 -39.9363 57 -41.0894 58 -40.3715 59 -41.0894 60 -40.3715 61 -42.0945 62 -40.3125 63 -42.0945 64 -40.3125 65 -41.8064 66 -40.1924 67 -41.8064 68 -40.1924 69 -40.6588 70 -40.9252 71 -40.6588 72 -40.9252 73 -43.3583 74 -43.9103 75 -43.3583 76 -43.9103 77 -43.7763 78 -43.7926 79 -43.7763 80 -43.7926 81 -43.9059 82 -43.7530 83 -43.9059 84 -43.7530 85 -43.3197 86 -43.8091 87 -43.3197 88 -43.8091 89 -45.0171 90 -42.9672 91 -45.0171 92 -42.9672 93 -45.0589 94 -43.0238 95 -45.0589 96 -43.0238 E-fermi : -2.3343 XC(G=0): -4.2173 alpha+bet : -3.1374 Fermi energy: -2.3342556976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2283 2.00000 2 -28.2095 2.00000 3 -25.9571 2.00000 4 -25.9427 2.00000 5 -25.4400 2.00000 6 -25.3549 2.00000 7 -25.2401 2.00000 8 -25.1862 2.00000 9 -25.1666 2.00000 10 -25.1620 2.00000 11 -25.1582 2.00000 12 -24.9256 2.00000 13 -24.8028 2.00000 14 -24.7560 2.00000 15 -24.3519 2.00000 16 -24.3469 2.00000 17 -24.0965 2.00000 18 -24.0647 2.00000 19 -24.0513 2.00000 20 -24.0386 2.00000 21 -23.8232 2.00000 22 -23.7277 2.00000 23 -23.2820 2.00000 24 -23.2623 2.00000 25 -22.8383 2.00000 26 -22.8191 2.00000 27 -22.5196 2.00000 28 -22.4833 2.00000 29 -22.0152 2.00000 30 -21.9993 2.00000 31 -21.7888 2.00000 32 -21.7283 2.00000 33 -21.6264 2.00000 34 -21.5725 2.00000 35 -21.1358 2.00000 36 -20.9593 2.00000 37 -20.9104 2.00000 38 -20.8004 2.00000 39 -20.7540 2.00000 40 -20.6957 2.00000 41 -14.5263 2.00000 42 -14.1621 2.00000 43 -13.7736 2.00000 44 -13.7371 2.00000 45 -13.5731 2.00000 46 -13.4770 2.00000 47 -13.2179 2.00000 48 -12.8867 2.00000 49 -12.6567 2.00000 50 -12.6400 2.00000 51 -12.6188 2.00000 52 -12.4968 2.00000 53 -12.3561 2.00000 54 -12.3205 2.00000 55 -11.7038 2.00000 56 -11.6590 2.00000 57 -11.5816 2.00000 58 -11.4700 2.00000 59 -11.4273 2.00000 60 -11.4021 2.00000 61 -11.3039 2.00000 62 -10.9374 2.00000 63 -10.8825 2.00000 64 -10.8446 2.00000 65 -10.6955 2.00000 66 -10.6432 2.00000 67 -10.5407 2.00000 68 -10.5390 2.00000 69 -10.3456 2.00000 70 -10.3204 2.00000 71 -10.2727 2.00000 72 -10.2149 2.00000 73 -10.1170 2.00000 74 -10.0479 2.00000 75 -9.9608 2.00000 76 -9.9139 2.00000 77 -9.9010 2.00000 78 -9.7393 2.00000 79 -9.7313 2.00000 80 -9.7018 2.00000 81 -9.5890 2.00000 82 -9.4809 2.00000 83 -9.4471 2.00000 84 -9.3615 2.00000 85 -9.3006 2.00000 86 -9.0978 2.00000 87 -8.7085 2.00000 88 -8.5815 2.00000 89 -8.5617 2.00000 90 -8.4216 2.00000 91 -8.4128 2.00000 92 -8.2710 2.00000 93 -8.2661 2.00000 94 -8.1988 2.00000 95 -8.0860 2.00000 96 -8.0615 2.00000 97 -7.9922 2.00000 98 -7.9383 2.00000 99 -7.8313 2.00000 100 -7.7940 2.00000 101 -7.7042 2.00000 102 -7.6835 2.00000 103 -7.6641 2.00000 104 -7.6571 2.00000 105 -7.6494 2.00000 106 -7.6075 2.00000 107 -7.5514 2.00000 108 -7.5369 2.00000 109 -7.4640 2.00000 110 -7.4568 2.00000 111 -7.4534 2.00000 112 -7.3842 2.00000 113 -7.3245 2.00000 114 -7.3030 2.00000 115 -7.2634 2.00000 116 -7.2341 2.00000 117 -7.2319 2.00000 118 -7.0736 2.00000 119 -7.0661 2.00000 120 -6.8444 2.00000 121 -6.7359 2.00000 122 -6.7112 2.00000 123 -6.5753 2.00000 124 -6.4798 2.00000 125 -6.4248 2.00000 126 -6.2825 2.00000 127 -6.1241 2.00000 128 -5.9882 2.00000 129 -5.9726 2.00000 130 -5.8793 2.00000 131 -5.8057 2.00000 132 -5.7175 2.00000 133 -5.5743 2.00000 134 -5.4754 2.00000 135 -5.3459 2.00000 136 -5.2540 2.00000 137 -5.2092 2.00000 138 -5.1341 2.00000 139 -5.0669 2.00000 140 -4.9049 2.00000 141 -4.8730 2.00000 142 -4.8035 2.00000 143 -4.7157 2.00000 144 -4.5982 2.00000 145 -4.5649 2.00000 146 -4.4514 2.00000 147 -4.4494 2.00000 148 -4.4272 2.00000 149 -4.4152 2.00000 150 -4.3193 2.00000 151 -4.2230 2.00000 152 -4.2015 2.00000 153 -3.8629 2.00000 154 -3.7764 2.00000 155 -2.9865 2.00000 156 -2.9598 2.00000 157 -2.9384 2.00000 158 -2.8517 2.00000 159 -2.6225 2.00000 160 -2.6133 2.00000 161 -1.1043 0.00000 162 0.1920 0.00000 163 0.3677 0.00000 164 0.8041 0.00000 165 1.3910 0.00000 166 1.5243 0.00000 167 2.0362 0.00000 168 2.1322 0.00000 169 2.2569 0.00000 170 2.2675 0.00000 171 2.3724 0.00000 172 2.5271 0.00000 173 2.6608 0.00000 174 2.7600 0.00000 175 2.9065 0.00000 176 3.0045 0.00000 177 3.0914 0.00000 178 3.1262 0.00000 179 3.1759 0.00000 180 3.3152 0.00000 181 3.3476 0.00000 182 3.3879 0.00000 183 3.4659 0.00000 184 3.5893 0.00000 185 3.6219 0.00000 186 3.7931 0.00000 187 3.8330 0.00000 188 3.8995 0.00000 189 3.9354 0.00000 190 4.0248 0.00000 191 4.0342 0.00000 192 4.1033 0.00000 193 4.1746 0.00000 194 4.3071 0.00000 195 4.4159 0.00000 196 4.4370 0.00000 197 4.4714 0.00000 198 4.5813 0.00000 199 4.6520 0.00000 200 4.8511 0.00000 201 4.9382 0.00000 202 5.0498 0.00000 203 5.0719 0.00000 204 5.1195 0.00000 205 5.1463 0.00000 206 5.2666 0.00000 207 5.3265 0.00000 208 5.3500 0.00000 209 5.4309 0.00000 210 5.4770 0.00000 211 5.5488 0.00000 212 5.5691 0.00000 213 5.5742 0.00000 214 5.6612 0.00000 215 5.7160 0.00000 216 5.7873 0.00000 217 5.8784 0.00000 218 5.8978 0.00000 219 5.9478 0.00000 220 5.9859 0.00000 221 6.0145 0.00000 222 6.0428 0.00000 223 6.1294 0.00000 224 6.1309 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2213 2.00000 2 -28.2118 2.00000 3 -25.9528 2.00000 4 -25.9456 2.00000 5 -25.4244 2.00000 6 -25.3838 2.00000 7 -25.2205 2.00000 8 -25.1846 2.00000 9 -25.1795 2.00000 10 -25.1674 2.00000 11 -25.1087 2.00000 12 -24.9930 2.00000 13 -24.7975 2.00000 14 -24.7742 2.00000 15 -24.4090 2.00000 16 -24.3978 2.00000 17 -24.1471 2.00000 18 -24.1310 2.00000 19 -23.9198 2.00000 20 -23.8974 2.00000 21 -23.8031 2.00000 22 -23.7352 2.00000 23 -23.2779 2.00000 24 -23.2680 2.00000 25 -22.8341 2.00000 26 -22.8245 2.00000 27 -22.5091 2.00000 28 -22.4910 2.00000 29 -22.0403 2.00000 30 -22.0310 2.00000 31 -21.7776 2.00000 32 -21.6952 2.00000 33 -21.6377 2.00000 34 -21.5626 2.00000 35 -21.0634 2.00000 36 -20.9763 2.00000 37 -20.8999 2.00000 38 -20.8401 2.00000 39 -20.7452 2.00000 40 -20.7202 2.00000 41 -14.5147 2.00000 42 -14.3552 2.00000 43 -13.7655 2.00000 44 -13.7456 2.00000 45 -13.5802 2.00000 46 -13.5203 2.00000 47 -13.0839 2.00000 48 -13.0179 2.00000 49 -12.8408 2.00000 50 -12.7860 2.00000 51 -12.5234 2.00000 52 -12.5109 2.00000 53 -12.2908 2.00000 54 -12.2113 2.00000 55 -11.6645 2.00000 56 -11.6612 2.00000 57 -11.4920 2.00000 58 -11.4316 2.00000 59 -11.3343 2.00000 60 -11.3180 2.00000 61 -11.2379 2.00000 62 -10.9470 2.00000 63 -10.9066 2.00000 64 -10.8852 2.00000 65 -10.6599 2.00000 66 -10.6464 2.00000 67 -10.5351 2.00000 68 -10.4584 2.00000 69 -10.3265 2.00000 70 -10.2575 2.00000 71 -10.2423 2.00000 72 -10.2236 2.00000 73 -10.0187 2.00000 74 -9.9896 2.00000 75 -9.9078 2.00000 76 -9.8904 2.00000 77 -9.8519 2.00000 78 -9.7902 2.00000 79 -9.7766 2.00000 80 -9.6630 2.00000 81 -9.6477 2.00000 82 -9.6387 2.00000 83 -9.4181 2.00000 84 -9.3320 2.00000 85 -9.3130 2.00000 86 -9.2318 2.00000 87 -8.6419 2.00000 88 -8.5485 2.00000 89 -8.4735 2.00000 90 -8.4618 2.00000 91 -8.3730 2.00000 92 -8.3577 2.00000 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0.012684 0.001670 5.36497 1.20326 19.83929 -0.002031 0.009299 -0.004181 5.26039 7.00600 21.74327 0.001472 0.012684 0.001670 2.49465 6.08303 23.11972 -0.000503 0.005366 0.003316 2.36980 3.17886 18.94765 -0.020395 -0.006774 -0.005475 6.09989 1.13273 23.11972 -0.000503 0.005366 0.003316 5.97503 8.12916 18.94765 -0.020395 -0.006774 -0.005475 6.19423 9.62076 23.77232 -0.003916 -0.001292 0.009967 0.38041 8.09990 18.87898 0.021300 -0.003034 -0.006783 2.58900 4.67047 23.77232 -0.003916 -0.001292 0.009967 3.98565 3.14960 18.87898 0.021300 -0.003034 -0.006783 ----------------------------------------------------------------------------------- total drift: 0.002496 0.005031 -0.001525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3597316761 eV energy without entropy= -505.3597316761 energy(sigma->0) = -505.35973168 d Force = 0.1630045E-03[ 0.968E-04, 0.229E-03] d Energy = 0.1670278E-03-0.402E-05 d Force = 0.8095970E+01[ 0.810E+01, 0.810E+01] d Ewald = 0.8095971E+01-0.692E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000167 1 .order -0.000163 -0.000229 -0.000097 (g-gl).g = 0.123E-02 g.g = 0.840E-03 gl.gl = 0.162E-02 g(Force) = 0.840E-03 g(Stress)= 0.000E+00 ortho =-0.444E-04 gamma = 0.76146 trial = 0.28444 opt step = 0.49257 (harmonic = 0.49257) maximal distance =0.00112709 next E = -505.359763 (d E = -0.00020) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2538331E-03 (-0.2832697E-02) number of electron 320.0000019 magnetization augmentation part 24.3034668 magnetization free energy = -0.499928429774E+03 energy without entropy= -0.499928429774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5273028E-04 (-0.6249227E-04) number of electron 320.0000019 magnetization augmentation part 24.3034611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 1.1142 free energy = -0.499928482504E+03 energy without entropy= -0.499928482504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4400732E-05 (-0.1495925E-05) number of electron 320.0000019 magnetization augmentation part 24.3034611 magnetization free energy = -0.499928478104E+03 energy without entropy= -0.499928478104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6556 2 -41.6556 3 -44.3752 4 -44.3752 5 -99.7803 6 -96.7173 7 -99.7803 8 -96.7173 9 -79.4881 10 -76.2019 11 -79.4881 12 -76.2019 13 -79.8838 14 -76.2325 15 -79.8838 16 -76.2325 17 -79.1318 18 -76.7650 19 -79.1318 20 -76.7650 21 -79.5017 22 -76.5270 23 -79.5017 24 -76.5270 25 -78.5565 26 -76.9546 27 -78.5565 28 -76.9546 29 -78.0620 30 -77.0060 31 -78.0620 32 -77.0060 33 -77.8484 34 -77.3692 35 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2.51947 18.91979 -0.000556 0.002016 0.003849 6.65295 6.92597 12.19128 0.003444 -0.011517 0.003164 4.41467 7.46976 18.91979 -0.000556 0.002016 0.003849 3.04771 1.97567 12.19128 0.003444 -0.011517 0.003164 3.11451 8.76814 20.52814 0.000116 0.005819 0.021569 4.45457 -0.03017 12.20064 0.001463 -0.021651 -0.006646 6.71975 3.81784 20.52814 0.000116 0.005819 0.021569 0.84934 4.92013 12.20064 0.001463 -0.021651 -0.006646 3.15119 9.44965 18.20751 -0.003757 0.010284 -0.003082 3.73790 0.96126 14.30342 -0.000602 -0.001487 0.010996 6.75642 4.49935 18.20751 -0.003757 0.010284 -0.003082 0.13266 5.91156 14.30342 -0.000602 -0.001487 0.010996 2.00008 7.36848 18.82898 -0.000364 0.003865 0.006843 5.37171 2.13781 12.89339 -0.002439 -0.006054 -0.006069 5.60531 2.41818 18.82898 -0.000364 0.003865 0.006843 1.76648 7.08811 12.89339 -0.002439 -0.006054 -0.006069 1.00700 0.53255 16.79977 0.008900 0.004475 0.006702 5.76752 8.54983 13.99136 -0.003447 0.001521 -0.001350 4.61224 5.48284 16.79977 0.008900 0.004475 0.006702 2.16229 3.59953 13.99136 -0.003447 0.001521 -0.001350 1.75200 4.99701 16.25017 0.009288 -0.005770 -0.002991 5.04113 4.57958 13.89610 -0.035975 -0.009751 0.002905 5.35724 0.04672 16.25017 0.009288 -0.005770 -0.002991 1.43590 9.52988 13.89610 -0.035975 -0.009751 0.002905 0.59106 7.81050 16.00314 -0.005147 0.010449 0.013529 7.05503 1.90982 14.79383 -0.003649 -0.003806 -0.003534 4.19629 2.86020 16.00314 -0.005147 0.010449 0.013529 3.44980 6.86011 14.79383 -0.003649 -0.003806 -0.003534 1.10376 0.64030 20.73594 -0.006019 -0.002287 0.002016 1.03875 7.88364 21.98979 -0.004495 -0.011517 -0.000945 4.70900 5.59059 20.73594 -0.006019 -0.002287 0.002016 4.64399 2.93334 21.98979 -0.004495 -0.011517 -0.000945 1.58323 5.57034 20.65112 0.008596 -0.001772 0.004369 1.64147 3.01610 21.99131 0.004643 -0.005696 0.004421 5.18846 0.62005 20.65112 0.008596 -0.001772 0.004369 5.24671 7.96640 21.99131 0.004643 -0.005696 0.004421 3.01949 5.26004 23.12810 0.016150 -0.009511 0.000983 3.20557 3.44817 19.40260 -0.000377 0.016137 0.029559 6.62473 0.30975 23.12810 0.016150 -0.009511 0.000983 6.81080 8.39847 19.40260 -0.000377 0.016137 0.029559 1.12066 1.49639 16.74618 -0.002481 -0.007724 -0.001417 6.16869 7.89707 13.32174 -0.000201 -0.003859 -0.006945 4.72590 6.44669 16.74618 -0.002481 -0.007724 -0.001417 2.56345 2.94678 13.32174 -0.000201 -0.003859 -0.006945 1.83193 0.16374 17.18277 -0.011709 0.001676 0.000337 5.21646 9.09472 13.33057 -0.003457 -0.004848 -0.008742 5.43716 5.11403 17.18277 -0.011709 0.001676 0.000337 1.61123 4.14443 13.33057 -0.003457 -0.004848 -0.008742 1.07986 5.18175 15.52369 -0.003848 -0.004031 -0.003946 5.89643 5.07329 14.00563 0.028041 0.015415 0.004854 4.68510 0.23145 15.52369 -0.003848 -0.004031 -0.003946 2.29120 0.12299 14.00563 0.028041 0.015415 0.004854 1.70720 5.78447 16.82118 -0.000749 0.001140 -0.000397 5.19284 3.77454 13.33279 0.002842 -0.008082 -0.005822 5.31243 0.83418 16.82118 -0.000749 0.001140 -0.000397 1.58760 8.72483 13.33279 0.002842 -0.008082 -0.005822 1.54904 7.87209 15.80018 0.002934 -0.000499 -0.001361 6.41982 2.00652 13.99851 0.000453 -0.001972 -0.005942 5.15428 2.92179 15.80018 0.002934 -0.000499 -0.001361 2.81458 6.95681 13.99851 0.000453 -0.001972 -0.005942 0.29431 7.10615 15.32326 -0.003423 -0.014947 -0.011457 0.66294 2.39446 14.51759 0.000975 -0.004378 -0.002926 3.89955 2.15586 15.32326 -0.003423 -0.014947 -0.011457 4.26818 7.34476 14.51759 0.000975 -0.004378 -0.002926 0.96443 1.23729 19.93179 0.001581 0.007356 0.003528 0.97581 6.98177 21.57501 0.005129 0.016843 0.007535 4.56966 6.18758 19.93179 0.001581 0.007356 0.003528 4.58104 2.03148 21.57501 0.005129 0.016843 0.007535 1.91375 0.09002 20.54016 0.007405 -0.001290 0.001989 1.88035 8.21005 21.55833 0.007146 0.005251 0.002820 5.51898 5.04031 20.54016 0.007405 -0.001290 0.001989 5.48558 3.25976 21.55833 0.007146 0.005251 0.002820 0.76499 5.03714 20.46035 -0.003715 0.002672 0.001436 0.79341 3.30562 21.55196 0.001077 0.000082 0.000862 4.37023 0.08685 20.46035 -0.003715 0.002672 0.001436 4.39864 8.25591 21.55196 0.001077 0.000082 0.000862 1.75972 6.15381 19.83944 -0.002347 0.008797 -0.003869 1.65531 2.05589 21.74335 0.001201 0.012805 0.001993 5.36496 1.20352 19.83944 -0.002347 0.008797 -0.003869 5.26055 7.00618 21.74335 0.001201 0.012805 0.001993 2.49513 6.08305 23.12000 -0.004619 0.012062 0.003449 2.36992 3.17873 18.94792 -0.023288 -0.008058 -0.007793 6.10036 1.13275 23.12000 -0.004619 0.012062 0.003449 5.97516 8.12903 18.94792 -0.023288 -0.008058 -0.007793 6.19439 9.62086 23.77272 -0.001097 0.002218 0.005861 0.38055 8.10002 18.87934 0.025110 -0.005307 -0.010373 2.58915 4.67056 23.77272 -0.001097 0.002218 0.005861 3.98579 3.14973 18.87934 0.025110 -0.005307 -0.010373 ----------------------------------------------------------------------------------- total drift: 0.003414 0.004763 -0.003496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3597661197 eV energy without entropy= -505.3597661197 energy(sigma->0) = -505.35976612 d Force = 0.3639933E-04[ 0.194E-05, 0.709E-04] d Energy = 0.3444357E-04 0.196E-05 d Force = 0.5923637E+01[ 0.592E+01, 0.592E+01] d Ewald = 0.5923637E+01-0.856E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4727805E-03 (-0.4327111E-02) number of electron 320.0000019 magnetization augmentation part 24.3028697 magnetization free energy = -0.499928955285E+03 energy without entropy= -0.499928955285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8150043E-04 (-0.9355527E-04) number of electron 320.0000019 magnetization augmentation part 24.3031217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 0.9032 free energy = -0.499929036785E+03 energy without entropy= -0.499929036785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4809073E-05 (-0.1768891E-05) number of electron 320.0000019 magnetization augmentation part 24.3031217 magnetization free energy = -0.499929031976E+03 energy without entropy= -0.499929031976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6557 2 -41.6557 3 -44.3755 4 -44.3755 5 -99.7813 6 -96.7165 7 -99.7813 8 -96.7165 9 -79.4905 10 -76.2013 11 -79.4905 12 -76.2013 13 -79.8827 14 -76.2316 15 -79.8827 16 -76.2316 17 -79.1330 18 -76.7648 19 -79.1330 20 -76.7648 21 -79.5037 22 -76.5263 23 -79.5037 24 -76.5263 25 -78.5577 26 -76.9534 27 -78.5577 28 -76.9534 29 -78.0624 30 -77.0051 31 -78.0624 32 -77.0051 33 -77.8487 34 -77.3685 35 -77.8487 36 -77.3685 37 -80.4460 38 -80.4274 39 -80.4460 40 -80.4274 41 -80.5046 42 -80.3418 43 -80.5046 44 -80.3418 45 -81.2411 46 -79.6304 47 -81.2411 48 -79.6304 49 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-.213E+02 -.200E-01 -.633E+01 0.235E+01 0.420E+01 -.488E-03 0.119E-04 -.134E-02 ----------------------------------------------------------------------------------------------- -.602E+02 -.654E+01 0.197E+03 -.384E-12 -.242E-12 -.145E-11 0.602E+02 0.647E+01 -.197E+03 0.270E-01 0.691E-01 0.411E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11216 9.67289 15.15051 -0.004399 0.001930 -0.008697 3.50692 4.72259 15.15051 -0.004399 0.001930 -0.008697 6.76261 9.21042 21.23240 -0.000866 0.000784 0.003342 3.15738 4.26012 21.23240 -0.000866 0.000784 0.003342 3.16729 8.26235 19.03543 0.006977 -0.006045 -0.019182 4.15808 1.26076 12.82082 -0.013749 0.022454 -0.017335 6.77252 3.31205 19.03543 0.006977 -0.006045 -0.019182 0.55284 6.21106 12.82082 -0.013749 0.022454 -0.017335 0.80941 2.51967 18.91990 0.004677 -0.002043 0.002456 6.65267 6.92576 12.19102 0.002954 -0.011266 0.003487 4.41465 7.46997 18.91990 0.004677 -0.002043 0.002456 3.04743 1.97546 12.19102 0.002954 -0.011266 0.003487 3.11480 8.76843 20.52833 -0.000884 0.005070 0.017815 4.45418 -0.03047 12.20038 0.001146 -0.021374 -0.005634 6.72003 3.81814 20.52833 -0.000884 0.005070 0.017815 0.84895 4.91983 12.20038 0.001146 -0.021374 -0.005634 3.15139 9.44989 18.20755 -0.003971 0.011963 -0.004673 3.73780 0.96120 14.30318 -0.001381 -0.001825 0.011583 6.75663 4.49960 18.20755 -0.003971 0.011963 -0.004673 0.13257 5.91149 14.30318 -0.001381 -0.001825 0.011583 2.00014 7.36892 18.82917 -0.003618 0.000821 0.005725 5.37151 2.13748 12.89278 -0.000341 -0.004442 -0.004912 5.60537 2.41863 18.82917 -0.003618 0.000821 0.005725 1.76628 7.08778 12.89278 -0.000341 -0.004442 -0.004912 1.00681 0.53248 16.79970 0.004605 0.005557 0.005092 5.76736 8.54967 13.99115 -0.002748 0.000545 -0.004225 4.61205 5.48277 16.79970 0.004605 0.005557 0.005092 2.16212 3.59938 13.99115 -0.002748 0.000545 -0.004225 1.75185 4.99665 16.24989 0.011271 0.007557 0.011419 5.04116 4.57922 13.89620 -0.027729 -0.007058 0.002963 5.35709 0.04636 16.24989 0.011271 0.007557 0.011419 1.43592 9.52952 13.89620 -0.027729 -0.007058 0.002963 0.59095 7.81024 16.00308 -0.007055 0.012102 0.015554 7.05482 1.90943 14.79337 -0.007066 -0.004186 -0.006034 4.19619 2.85995 16.00308 -0.007055 0.012102 0.015554 3.44958 6.85972 14.79337 -0.007066 -0.004186 -0.006034 1.10374 0.64037 20.73608 -0.006317 0.001307 -0.000438 1.03895 7.88383 21.98994 -0.001448 -0.002419 0.001256 4.70897 5.59066 20.73608 -0.006317 0.001307 -0.000438 4.64418 2.93353 21.98994 -0.001448 -0.002419 0.001256 1.58336 5.57050 20.65131 0.011225 0.002676 0.000587 1.64160 3.01621 21.99161 0.003707 0.000923 0.004710 5.18860 0.62021 20.65131 0.011225 0.002676 0.000587 5.24684 7.96651 21.99161 0.003707 0.000923 0.004710 3.01994 5.26002 23.12840 0.009020 -0.010498 0.007071 3.20566 3.44807 19.40316 -0.001114 0.007950 0.015232 6.62517 0.30973 23.12840 0.009020 -0.010498 0.007071 6.81089 8.39837 19.40316 -0.001114 0.007950 0.015232 1.12073 1.49626 16.74619 -0.003506 -0.005120 -0.002439 6.16854 7.89686 13.32145 -0.000959 -0.002454 -0.005233 4.72597 6.44655 16.74619 -0.003506 -0.005120 -0.002439 2.56331 2.94657 13.32145 -0.000959 -0.002454 -0.005233 1.83169 0.16376 17.18248 -0.006484 -0.001929 0.002897 5.21632 9.09451 13.33025 -0.003367 -0.004789 -0.007775 5.43692 5.11406 17.18248 -0.006484 -0.001929 0.002897 1.61108 4.14421 13.33025 -0.003367 -0.004789 -0.007775 1.07968 5.18160 15.52372 -0.006763 -0.004038 -0.008664 5.89659 5.07328 14.00576 0.020184 0.010005 0.003148 4.68492 0.23130 15.52372 -0.006763 -0.004038 -0.008664 2.29135 0.12298 14.00576 0.020184 0.010005 0.003148 1.70706 5.78437 16.82116 0.000351 -0.012434 -0.009962 5.19281 3.77438 13.33249 0.003110 -0.005832 -0.004055 5.31230 0.83407 16.82116 0.000351 -0.012434 -0.009962 1.58758 8.72467 13.33249 0.003110 -0.005832 -0.004055 1.54886 7.87201 15.80002 0.004697 -0.000783 -0.002295 6.41955 2.00609 13.99793 0.002113 -0.001968 -0.003525 5.15410 2.92172 15.80002 0.004697 -0.000783 -0.002295 2.81432 6.95638 13.99793 0.002113 -0.001968 -0.003525 0.29414 7.10601 15.32318 -0.003183 -0.015739 -0.012775 0.66267 2.39409 14.51709 0.002083 -0.003755 -0.002934 3.89937 2.15571 15.32318 -0.003183 -0.015739 -0.012775 4.26791 7.34439 14.51709 0.002083 -0.003755 -0.002934 0.96441 1.23769 19.93206 0.002226 0.004652 0.005568 0.97596 6.98219 21.57529 0.004513 0.008685 0.003995 4.56964 6.18798 19.93206 0.002226 0.004652 0.005568 4.58120 2.03189 21.57529 0.004513 0.008685 0.003995 1.91386 0.09031 20.54033 0.007956 -0.001820 0.001475 1.88056 8.21035 21.55839 0.005166 0.004062 0.003779 5.51910 5.04061 20.54033 0.007956 -0.001820 0.001475 5.48579 3.26006 21.55839 0.005166 0.004062 0.003779 0.76506 5.03740 20.46068 -0.005006 0.001390 0.000921 0.79356 3.30583 21.55220 0.001669 -0.000029 0.001071 4.37030 0.08711 20.46068 -0.005006 0.001390 0.000921 4.39880 8.25612 21.55220 0.001669 -0.000029 0.001071 1.75968 6.15420 19.83958 -0.002837 0.005422 0.000371 1.65550 2.05623 21.74346 0.001440 0.006433 0.001155 5.36492 1.20390 19.83958 -0.002837 0.005422 0.000371 5.26074 7.00652 21.74346 0.001440 0.006433 0.001155 2.49563 6.08320 23.12035 -0.001735 0.008506 0.002898 2.36983 3.17850 18.94816 -0.012164 -0.004076 -0.001364 6.10087 1.13290 23.12035 -0.001735 0.008506 0.002898 5.97506 8.12879 18.94816 -0.012164 -0.004076 -0.001364 6.19456 9.62099 23.77325 0.003204 0.006588 -0.000325 0.38098 8.10012 18.87966 0.014394 -0.001458 -0.003091 2.58932 4.67070 23.77325 0.003204 0.006588 -0.000325 3.98621 3.14982 18.87966 0.014394 -0.001458 -0.003091 ----------------------------------------------------------------------------------- total drift: 0.001346 0.000376 -0.004000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3599818384 eV energy without entropy= -505.3599818384 energy(sigma->0) = -505.35998184 d Force = 0.2161679E-03[ 0.182E-03, 0.250E-03] d Energy = 0.2157187E-03 0.449E-06 d Force = 0.8532136E+01[ 0.853E+01, 0.853E+01] d Ewald = 0.8532137E+01-0.762E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000216 1 .order -0.000216 -0.000250 -0.000182 (g-gl).g = 0.961E-03 g.g = 0.117E-02 gl.gl = 0.840E-03 g(Force) = 0.117E-02 g(Stress)= 0.000E+00 ortho = 0.933E-05 gamma = 1.14448 trial = 0.21140 opt step = 0.77199 (harmonic = 0.77199) maximal distance =0.00206996 next E = -505.360223 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5608843E-03 (-0.3052540E-01) number of electron 320.0000019 magnetization augmentation part 24.3014731 magnetization free energy = -0.499929597670E+03 energy without entropy= -0.499929597670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5863496E-03 (-0.6667587E-03) number of electron 320.0000019 magnetization augmentation part 24.3021299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 0.8933 free energy = -0.499930184019E+03 energy without entropy= -0.499930184019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3547810E-04 (-0.1289437E-04) number of electron 320.0000019 magnetization augmentation part 24.3016802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 0.9839 1.6668 free energy = -0.499930148541E+03 energy without entropy= -0.499930148541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9235569E-05 (-0.1071350E-04) number of electron 320.0000019 magnetization augmentation part 24.3014445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 2.0703 0.9571 0.9571 free energy = -0.499930139306E+03 energy without entropy= -0.499930139306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6823393E-07 (-0.2292804E-05) number of electron 320.0000019 magnetization augmentation part 24.3014445 magnetization free energy = -0.499930139374E+03 energy without entropy= -0.499930139374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6572 2 -41.6572 3 -44.3721 4 -44.3721 5 -99.7835 6 -96.7171 7 -99.7835 8 -96.7171 9 -79.4964 10 -76.2019 11 -79.4964 12 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80582 -6.84367 -5.86001 0.15264 -0.12610 0.15221 ------------------------------------------------------------------------------------- Total 5.59348 4.21605 -1.56880 -3.60876 0.69861 0.57202 in kB 4.82830 3.63930 -1.35419 -3.11509 0.60304 0.49377 external pressure = 2.37 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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-0.010283 3.50653 4.72226 15.14993 -0.005061 0.000247 -0.010283 6.76313 9.21097 21.23269 -0.004022 0.000755 0.009789 3.15789 4.26067 21.23269 -0.004022 0.000755 0.009789 3.16766 8.26297 19.03525 0.003529 0.014642 0.011682 4.15742 1.26024 12.82002 -0.014662 0.012821 -0.022942 6.77290 3.31267 19.03525 0.003529 0.014642 0.011682 0.55218 6.21053 12.82002 -0.014662 0.012821 -0.022942 0.80936 2.52021 18.92018 0.018498 -0.013222 -0.003171 6.65193 6.92519 12.19033 0.000328 -0.009949 0.003349 4.41459 7.47051 18.92018 0.018498 -0.013222 -0.003171 3.04669 1.97489 12.19033 0.000328 -0.009949 0.003349 3.11555 8.76922 20.52883 -0.003541 0.001136 0.002741 4.45314 -0.03127 12.19970 -0.000670 -0.018903 -0.003276 6.72079 3.81893 20.52883 -0.003541 0.001136 0.002741 0.84791 4.91903 12.19970 -0.000670 -0.018903 -0.003276 3.15194 9.45054 18.20765 -0.004960 0.014905 -0.010060 3.73755 0.96103 14.30256 -0.003868 -0.001883 0.010969 6.75717 4.50024 18.20765 -0.004960 0.014905 -0.010060 0.13232 5.91133 14.30256 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5.59085 20.73645 -0.007290 0.011988 -0.008552 4.64471 2.93405 21.99033 0.006771 0.023906 0.008600 1.58371 5.57093 20.65183 0.018242 0.015393 -0.011438 1.64195 3.01650 21.99241 0.001670 0.020112 0.006063 5.18895 0.62064 20.65183 0.018242 0.015393 -0.011438 5.24719 7.96679 21.99241 0.001670 0.020112 0.006063 3.02112 5.25996 23.12918 -0.011197 -0.010610 0.022838 3.20589 3.44781 19.40467 -0.003487 -0.015968 -0.028832 6.62635 0.30967 23.12918 -0.011197 -0.010610 0.022838 6.81113 8.39810 19.40467 -0.003487 -0.015968 -0.028832 1.12092 1.49590 16.74621 -0.005959 0.001953 -0.004818 6.16816 7.89631 13.32067 -0.003568 0.001828 0.000133 4.72616 6.44619 16.74621 -0.005959 0.001953 -0.004818 2.56292 2.94602 13.32067 -0.003568 0.001828 0.000133 1.83106 0.16382 17.18173 0.008034 -0.011901 0.010341 5.21594 9.09395 13.32938 -0.003258 -0.004882 -0.005141 5.43629 5.11412 17.18173 0.008034 -0.011901 0.010341 1.61070 4.14365 13.32938 -0.003258 -0.004882 -0.005141 1.07920 5.18120 15.52378 -0.014470 -0.004224 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21.57604 0.002957 -0.013876 -0.005501 1.91417 0.09109 20.54077 0.009388 -0.003160 0.000466 1.88112 8.21116 21.55854 -0.000155 0.000877 0.006913 5.51941 5.04138 20.54077 0.009388 -0.003160 0.000466 5.48636 3.26086 21.55854 -0.000155 0.000877 0.006913 0.76525 5.03809 20.46157 -0.008396 -0.001970 -0.000024 0.79398 3.30638 21.55284 0.003048 -0.000378 0.001949 4.37049 0.08780 20.46157 -0.008396 -0.001970 -0.000024 4.39921 8.25668 21.55284 0.003048 -0.000378 0.001949 1.75959 6.15522 19.83994 -0.004574 -0.004789 0.013393 1.65601 2.05714 21.74376 0.002119 -0.011468 -0.000934 5.36482 1.20492 19.83994 -0.004574 -0.004789 0.013393 5.26124 7.00743 21.74376 0.002119 -0.011468 -0.000934 2.49698 6.08358 23.12130 0.006278 -0.001300 0.001787 2.36958 3.17788 18.94880 0.019089 0.006752 0.016900 6.10221 1.13329 23.12130 0.006278 -0.001300 0.001787 5.97481 8.12817 18.94880 0.019089 0.006752 0.016900 6.19500 9.62135 23.77463 0.014574 0.017928 -0.016103 0.38210 8.10037 18.88049 -0.015581 0.009055 0.017608 2.58977 4.67105 23.77463 0.014574 0.017928 -0.016103 3.98733 3.15007 18.88049 -0.015581 0.009055 0.017608 ----------------------------------------------------------------------------------- total drift: -0.002007 -0.001065 -0.011776 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3601928487 eV energy without entropy= -505.3601928487 energy(sigma->0) = -505.36019285 d Force = 0.2186764E-03[-0.449E-04, 0.482E-03] d Energy = 0.2110103E-03 0.767E-05 d Force = 0.2262412E+02[ 0.226E+02, 0.226E+02] d Ewald = 0.2262412E+02 0.116E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3458138E-03 (-0.2493414E-02) number of electron 320.0000019 magnetization augmentation part 24.3012078 magnetization free energy = -0.499930485119E+03 energy without entropy= -0.499930485119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5133577E-04 (-0.5739314E-04) number of electron 320.0000019 magnetization augmentation part 24.3014629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8939 0.8939 free energy = -0.499930536455E+03 energy without entropy= -0.499930536455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2473171E-05 (-0.1067940E-05) number of electron 320.0000019 magnetization augmentation part 24.3014629 magnetization free energy = -0.499930533982E+03 energy without entropy= -0.499930533982E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6575 2 -41.6575 3 -44.3712 4 -44.3712 5 -99.7835 6 -96.7181 7 -99.7835 8 -96.7181 9 -79.4966 10 -76.2043 11 -79.4966 12 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0.001 0.042 -0.016 0.020 -0.001 -0.006 -0.004 0.001 0.001 0.001 -0.000 0.001 0.011 0.006 -0.016 0.029 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288660 Edisp (eV): -5.42981 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 80564.96935 81013.01107-87625.18174 -481.82875 149.31336 593.66788 Hartree 85322.14101 85683.33394-79798.28415 -332.99219 78.36774 340.06743 E(xc) -1471.36980 -1470.93028 -1474.31302 -0.55092 0.14761 1.78931 Local ************************163062.89895 804.90548 -207.64173 -890.58889 n-local -841.65176 -836.43665 -859.05852 -2.77222 -2.50053 2.60229 augment 207.76979 208.53636 219.67819 0.41797 -1.43299 -2.53963 Kinetic 6078.96507 6081.28107 6265.78698 9.05929 -15.43904 -44.58403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80576 -6.84373 -5.85999 0.15276 -0.12623 0.15207 ------------------------------------------------------------------------------------- Total 5.55033 4.19531 -1.59465 -3.60858 0.68819 0.56642 in kB 4.79106 3.62140 -1.37650 -3.11493 0.59405 0.48894 external pressure = 2.35 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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-.469E-04 -.272E-03 0.369E+02 0.151E+02 -.883E+01 -.434E+02 -.171E+02 0.528E+01 0.659E+01 0.205E+01 0.354E+01 -.706E-04 0.123E-03 -.967E-03 0.349E+02 0.478E+02 -.243E+03 -.384E+02 -.530E+02 0.249E+03 0.353E+01 0.524E+01 -.554E+01 -.552E-03 -.163E-04 0.685E-04 -.337E+02 0.188E+02 -.426E+01 0.400E+02 -.212E+02 0.667E-01 -.631E+01 0.234E+01 0.419E+01 -.126E-03 0.966E-04 -.110E-02 0.349E+02 0.478E+02 -.243E+03 -.384E+02 -.530E+02 0.249E+03 0.353E+01 0.524E+01 -.554E+01 -.552E-03 -.163E-04 0.685E-04 -.337E+02 0.188E+02 -.426E+01 0.400E+02 -.212E+02 0.667E-01 -.631E+01 0.234E+01 0.419E+01 -.126E-03 0.966E-04 -.110E-02 ----------------------------------------------------------------------------------------------- -.602E+02 -.681E+01 0.197E+03 0.760E-12 0.856E-12 -.120E-11 0.602E+02 0.678E+01 -.197E+03 0.181E-01 0.349E-01 -.851E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11163 9.67247 15.14973 -0.005363 -0.000207 -0.009656 3.50639 4.72217 15.14973 -0.005363 -0.000207 -0.009656 6.76326 9.21113 21.23281 -0.004616 0.000567 0.010198 3.15802 4.26083 21.23281 -0.004616 0.000567 0.010198 3.16778 8.26320 19.03524 0.002008 0.014487 0.015243 4.15717 1.26014 12.81970 -0.007763 0.004022 -0.020452 6.77302 3.31290 19.03524 0.002008 0.014487 0.015243 0.55194 6.21044 12.81970 -0.007763 0.004022 -0.020452 0.80942 2.52031 18.92025 0.017969 -0.012587 -0.004008 6.65172 6.92499 12.19015 -0.002557 -0.007630 0.001661 4.41465 7.47061 18.92025 0.017969 -0.012587 -0.004008 3.04649 1.97470 12.19015 -0.002557 -0.007630 0.001661 3.11575 8.76945 20.52898 -0.003454 0.001562 -0.000286 4.45285 -0.03157 12.19949 -0.001997 -0.012800 -0.000200 6.72099 3.81915 20.52898 -0.003454 0.001562 -0.000286 0.84761 4.91873 12.19949 -0.001997 -0.012800 -0.000200 3.15207 9.45078 18.20764 -0.004754 0.013836 -0.009281 3.73747 0.96098 14.30243 -0.004112 -0.001630 0.010130 6.75731 4.50048 18.20764 -0.004754 0.013836 -0.009281 0.13223 5.91128 14.30243 -0.004112 -0.001630 0.010130 2.00029 7.37041 18.82982 -0.010633 -0.006906 -0.000043 5.37085 2.13636 12.89070 0.003865 0.000898 -0.001565 5.60553 2.42012 18.82982 -0.010633 -0.006906 -0.000043 1.76561 7.08665 12.89070 0.003865 0.000898 -0.001565 1.00615 0.53228 16.79943 -0.007249 0.006594 0.000212 5.76681 8.54914 13.99037 0.000378 -0.004067 -0.013353 4.61138 5.48258 16.79943 -0.007249 0.006594 0.000212 2.16157 3.59885 13.99037 0.000378 -0.004067 -0.013353 1.75139 4.99561 16.24916 0.013716 0.036955 0.040792 5.04124 4.57801 13.89656 0.002968 0.002925 0.001725 5.35663 0.04531 16.24916 0.013716 0.036955 0.040792 1.43601 9.52830 13.89656 0.002968 0.002925 0.001725 0.59055 7.80942 16.00296 -0.010417 0.013811 0.017016 7.05403 1.90810 14.79176 -0.014311 -0.003709 -0.013278 4.19579 2.85913 16.00296 -0.010417 0.013811 0.017016 3.44879 6.85839 14.79176 -0.014311 -0.003709 -0.013278 1.10364 0.64066 20.73653 -0.004833 0.010869 -0.007519 1.03965 7.88458 21.99048 0.007876 0.025333 0.008457 4.70887 5.59095 20.73653 -0.004833 0.010869 -0.007519 4.64488 2.93429 21.99048 0.007876 0.025333 0.008457 1.58388 5.57111 20.65193 0.015806 0.013982 -0.010893 1.64206 3.01666 21.99266 0.001429 0.020053 0.005458 5.18912 0.62082 20.65193 0.015806 0.013982 -0.010893 5.24729 7.96695 21.99266 0.001429 0.020053 0.005458 3.02141 5.25991 23.12949 -0.011665 -0.005649 0.020875 3.20594 3.44767 19.40498 -0.002956 -0.017471 -0.030371 6.62664 0.30961 23.12949 -0.011665 -0.005649 0.020875 6.81118 8.39796 19.40498 -0.002956 -0.017471 -0.030371 1.12095 1.49580 16.74620 -0.006392 0.004736 -0.005432 6.16803 7.89616 13.32045 -0.004042 0.002598 0.001084 4.72619 6.44610 16.74620 -0.006392 0.004736 -0.005432 2.56280 2.94587 13.32045 -0.004042 0.002598 0.001084 1.83091 0.16379 17.18155 0.008421 -0.012847 0.010607 5.21582 9.09377 13.32912 -0.003734 -0.004379 -0.005162 5.43615 5.11409 17.18155 0.008421 -0.012847 0.010607 1.61058 4.14348 13.32912 -0.003734 -0.004379 -0.005162 1.07901 5.18108 15.52372 -0.010796 -0.005238 -0.017733 5.89712 5.07323 14.00620 -0.007573 -0.009371 -0.002471 4.68425 0.23078 15.52372 -0.010796 -0.005238 -0.017733 2.29188 0.12293 14.00620 -0.007573 -0.009371 -0.002471 1.70662 5.78382 16.82094 0.002659 -0.040242 -0.029084 5.19275 3.77384 13.33147 0.003670 0.002773 0.002748 5.31185 0.83353 16.82094 0.002659 -0.040242 -0.029084 1.58751 8.72413 13.33147 0.003670 0.002773 0.002748 1.54829 7.87175 15.79948 0.006370 -0.001802 -0.004101 6.41868 2.00461 13.99596 0.006709 -0.002075 0.003219 5.15352 2.92145 15.79948 0.006370 -0.001802 -0.004101 2.81345 6.95491 13.99596 0.006709 -0.002075 0.003219 0.29354 7.10545 15.32288 -0.001405 -0.014909 -0.013393 0.66176 2.39282 14.51540 0.003575 -0.003039 -0.002656 3.89877 2.15515 15.32288 -0.001405 -0.014909 -0.013393 4.26700 7.34312 14.51540 0.003575 -0.003039 -0.002656 0.96434 1.23902 19.93302 0.004073 -0.003869 0.011086 0.97651 6.98354 21.57622 0.002935 -0.014785 -0.005821 4.56958 6.18932 19.93302 0.004073 -0.003869 0.011086 4.58175 2.03324 21.57622 0.002935 -0.014785 -0.005821 1.91429 0.09129 20.54090 0.007235 -0.001977 0.000521 1.88128 8.21139 21.55861 -0.000771 0.000483 0.007164 5.51953 5.04159 20.54090 0.007235 -0.001977 0.000521 5.48651 3.26109 21.55861 -0.000771 0.000483 0.007164 0.76527 5.03828 20.46182 -0.005862 -0.000713 0.000354 0.79411 3.30654 21.55302 0.003170 -0.000219 0.002035 4.37051 0.08798 20.46182 -0.005862 -0.000713 0.000354 4.39934 8.25683 21.55302 0.003170 -0.000219 0.002035 1.75954 6.15548 19.84010 -0.004036 -0.004926 0.012814 1.65616 2.05735 21.74384 0.002182 -0.011516 -0.000459 5.36478 1.20519 19.84010 -0.004036 -0.004926 0.012814 5.26139 7.00764 21.74384 0.002182 -0.011516 -0.000459 2.49738 6.08369 23.12157 0.008243 -0.004177 0.001473 2.36958 3.17773 18.94905 0.021778 0.007435 0.017654 6.10261 1.13339 23.12157 0.008243 -0.004177 0.001473 5.97482 8.12802 18.94905 0.021778 0.007435 0.017654 6.19518 9.62152 23.77496 0.013121 0.015271 -0.014209 0.38235 8.10047 18.88080 -0.018867 0.009548 0.018901 2.58995 4.67123 23.77496 0.013121 0.015271 -0.014209 3.98759 3.15018 18.88080 -0.018867 0.009548 0.018901 ----------------------------------------------------------------------------------- total drift: 0.003250 0.003468 0.000364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3603456597 eV energy without entropy= -505.3603456597 energy(sigma->0) = -505.36034566 d Force = 0.1531275E-03[ 0.142E-03, 0.165E-03] d Energy = 0.1528109E-03 0.317E-06 d Force = 0.6816498E+01[ 0.682E+01, 0.682E+01] d Ewald = 0.6816498E+01 0.917E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000153 1 .order -0.000153 -0.000165 -0.000142 (g-gl).g = 0.227E-02 g.g = 0.218E-02 gl.gl = 0.117E-02 g(Force) = 0.218E-02 g(Stress)= 0.000E+00 ortho =-0.802E-04 gamma = 1.93244 trial = 0.08150 opt step = 0.32599 (harmonic = 0.57878) maximal distance =0.00160806 next E = -505.360778 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6168218E-03 (-0.2239917E-01) number of electron 320.0000018 magnetization augmentation part 24.3000100 magnetization free energy = -0.499931153277E+03 energy without entropy= -0.499931153277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4426820E-03 (-0.5034321E-03) number of electron 320.0000018 magnetization augmentation part 24.3008034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 0.8946 free energy = -0.499931595959E+03 energy without entropy= -0.499931595959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2391642E-04 (-0.1019518E-04) number of electron 320.0000018 magnetization augmentation part 24.3001538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.0006 1.5435 free energy = -0.499931572043E+03 energy without entropy= -0.499931572043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4092071E-05 (-0.7523380E-05) number of electron 320.0000018 magnetization augmentation part 24.3001538 magnetization free energy = -0.499931567951E+03 energy without entropy= -0.499931567951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6578 2 -41.6578 3 -44.3683 4 -44.3683 5 -99.7838 6 -96.7208 7 -99.7838 8 -96.7208 9 -79.4977 10 -76.2088 11 -79.4977 12 -76.2088 13 -79.8756 14 -76.2282 15 -79.8756 16 -76.2282 17 -79.1367 18 -76.7701 19 -79.1367 20 -76.7701 21 -79.5097 22 -76.5322 23 -79.5097 24 -76.5322 25 -78.5642 26 -76.9554 27 -78.5642 28 -76.9554 29 -78.0653 30 -77.0061 31 -78.0653 32 -77.0061 33 -77.8488 34 -77.3719 35 -77.8488 36 -77.3719 37 -80.4431 38 -80.4216 39 -80.4431 40 -80.4216 41 -80.4974 42 -80.3371 43 -80.4974 44 -80.3371 45 -81.2352 46 -79.6241 47 -81.2352 48 -79.6241 49 -42.4936 50 -39.9213 51 -42.4936 52 -39.9213 53 -42.2010 54 -39.9334 55 -42.2010 56 -39.9334 57 -41.0960 58 -40.3537 59 -41.0960 60 -40.3537 61 -42.0918 62 -40.3098 63 -42.0918 64 -40.3098 65 -41.8079 66 -40.1873 67 -41.8079 68 -40.1873 69 -40.6601 70 -40.9270 71 -40.6601 72 -40.9270 73 -43.3584 74 -43.9193 75 -43.3584 76 -43.9193 77 -43.7749 78 -43.7851 79 -43.7749 80 -43.7851 81 -43.8979 82 -43.7496 83 -43.8979 84 -43.7496 85 -43.3147 86 -43.8175 87 -43.3147 88 -43.8175 89 -45.0075 90 -42.9500 91 -45.0075 92 -42.9500 93 -45.0501 94 -43.0047 95 -45.0501 96 -43.0047 E-fermi : -2.3389 XC(G=0): -4.2167 alpha+bet : -3.1374 Fermi energy: 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288654 Edisp (eV): -5.42909 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 80545.62564 80991.66216-87604.93796 -481.34888 148.46013 593.32358 Hartree 85302.85695 85662.86054-79778.50699 -332.65639 78.07264 339.80030 E(xc) -1471.34530 -1470.91172 -1474.29215 -0.54877 0.14680 1.78875 Local ************************163022.90061 804.12450 -206.57507 -890.03486 n-local -841.56911 -836.40013 -859.04249 -2.78151 -2.52108 2.61770 augment 207.76175 208.52810 219.66430 0.41360 -1.43069 -2.53459 Kinetic 6078.79439 6081.23626 6265.67412 9.00372 -15.37057 -44.55268 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80559 -6.84393 -5.85991 0.15311 -0.12663 0.15164 ------------------------------------------------------------------------------------- Total 5.42309 4.15563 -1.66183 -3.64063 0.65554 0.55983 in kB 4.68122 3.58715 -1.43449 -3.14260 0.56587 0.48325 external pressure = 2.28 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 ----------------------------------------------------------------------------------------------- 0.129E+01 -.420E+01 0.150E+03 -.597E+00 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-0.006217 0.000096 0.011923 3.16814 8.26389 19.03523 -0.002005 0.014981 0.025921 4.15644 1.25985 12.81876 0.013201 -0.025200 -0.012370 6.77338 3.31360 19.03523 -0.002005 0.014981 0.025921 0.55120 6.21015 12.81876 0.013201 -0.025200 -0.012370 0.80959 2.52061 18.92046 0.015198 -0.011468 -0.006728 6.65110 6.92440 12.18961 -0.014592 0.003147 -0.005481 4.41482 7.47091 18.92046 0.015198 -0.011468 -0.006728 3.04587 1.97410 12.18961 -0.014592 0.003147 -0.005481 3.11635 8.77012 20.52943 -0.004708 0.000597 -0.011701 4.45197 -0.03247 12.19887 -0.004293 0.006112 0.008522 6.72158 3.81983 20.52943 -0.004708 0.000597 -0.011701 0.84673 4.91783 12.19887 -0.004293 0.006112 0.008522 3.15247 9.45150 18.20761 -0.005199 0.008614 -0.007084 3.73721 0.96082 14.30203 -0.003892 0.001041 0.005537 6.75771 4.50120 18.20761 -0.005199 0.008614 -0.007084 0.13198 5.91112 14.30203 -0.003892 0.001041 0.005537 2.00028 7.37132 18.83025 -0.005513 -0.005655 -0.002713 5.37045 2.13562 12.88932 0.001743 0.004993 0.002177 5.60552 2.42103 18.83025 -0.005513 -0.005655 -0.002713 1.76521 7.08591 12.88932 0.001743 0.004993 0.002177 1.00565 0.53223 16.79925 -0.007184 -0.000008 -0.000101 5.76645 8.54876 13.98975 0.003403 -0.005200 -0.014250 4.61088 5.48253 16.79925 -0.007184 -0.000008 -0.000101 2.16121 3.59847 13.98975 0.003403 -0.005200 -0.014250 1.75125 4.99533 16.24916 0.004027 0.012270 0.007361 5.04127 4.57722 13.89682 0.023548 0.009698 -0.001982 5.35649 0.04504 16.24916 0.004027 0.012270 0.007361 1.43604 9.52752 13.89682 0.023548 0.009698 -0.001982 0.59018 7.80904 16.00307 -0.005421 0.006641 0.005072 7.05338 1.90719 14.79058 -0.007907 0.000763 -0.011713 4.19542 2.85874 16.00307 -0.005421 0.006641 0.005072 3.44814 6.85749 14.79058 -0.007907 0.000763 -0.011713 1.10350 0.64096 20.73674 0.004148 0.006557 -0.005038 1.04017 7.88529 21.99091 0.008117 0.026064 0.007828 4.70874 5.59125 20.73674 0.004148 0.006557 -0.005038 4.64540 2.93500 21.99091 0.008117 0.026064 0.007828 1.58439 5.57166 20.65222 0.005376 0.007332 -0.010072 1.64237 3.01714 21.99340 0.000058 0.017874 0.001496 5.18963 0.62136 20.65222 0.005376 0.007332 -0.010072 5.24760 7.96743 21.99340 0.000058 0.017874 0.001496 3.02227 5.25973 23.13042 -0.015717 0.012998 0.010487 3.20610 3.44726 19.40590 -0.002397 -0.021299 -0.040029 6.62750 0.30944 23.13042 -0.015717 0.012998 0.010487 6.81133 8.39755 19.40590 -0.002397 -0.021299 -0.040029 1.12104 1.49552 16.74616 -0.007218 0.013809 -0.006708 6.16767 7.89572 13.31979 -0.005563 0.005241 0.004922 4.72628 6.44582 16.74616 -0.007218 0.013809 -0.006708 2.56243 2.94543 13.31979 -0.005563 0.005241 0.004922 1.83048 0.16371 17.18104 0.010010 -0.015668 0.011880 5.21546 9.09324 13.32833 -0.004973 -0.002881 -0.004537 5.43571 5.11400 17.18104 0.010010 -0.015668 0.011880 1.61022 4.14295 13.32833 -0.004973 -0.002881 -0.004537 1.07844 5.18069 15.52352 0.000188 -0.008198 -0.007883 5.89745 5.07315 14.00647 -0.025176 -0.021287 -0.005283 4.68368 0.23040 15.52352 0.000188 -0.008198 -0.007883 2.29221 0.12285 14.00647 -0.025176 -0.021287 -0.005283 1.70636 5.78301 16.82046 0.001559 -0.012965 -0.008563 5.19274 3.77349 13.33080 0.003505 0.009070 0.007987 5.31159 0.83272 16.82046 0.001559 -0.012965 -0.008563 1.58750 8.72378 13.33080 0.003505 0.009070 0.007987 1.54799 7.87156 15.79908 -0.002325 -0.002468 -0.002035 6.41818 2.00362 13.99470 0.006154 -0.001386 0.003270 5.15322 2.92126 15.79908 -0.002325 -0.002468 -0.002035 2.81294 6.95392 13.99470 0.006154 -0.001386 0.003270 0.29312 7.10492 15.32253 0.002100 -0.006668 -0.005703 0.66120 2.39196 14.51426 -0.000459 -0.005371 -0.000772 3.89835 2.15462 15.32253 0.002100 -0.006668 -0.005703 4.26644 7.34226 14.51426 -0.000459 -0.005371 -0.000772 0.96434 1.23987 19.93377 0.003834 -0.004308 0.006982 0.97690 6.98430 21.57679 0.003032 -0.017289 -0.006555 4.56958 6.19016 19.93377 0.003834 -0.004308 0.006982 4.58214 2.03400 21.57679 0.003032 -0.017289 -0.006555 1.91466 0.09191 20.54128 0.000721 0.001680 0.001045 1.88175 8.21208 21.55882 -0.001667 -0.000388 0.007844 5.51990 5.04220 20.54128 0.000721 0.001680 0.001045 5.48699 3.26178 21.55882 -0.001667 -0.000388 0.007844 0.76533 5.03884 20.46257 0.002207 0.003276 0.001894 0.79449 3.30700 21.55358 0.002817 0.000283 0.002126 4.37057 0.08854 20.46257 0.002207 0.003276 0.001894 4.39973 8.25730 21.55358 0.002817 0.000283 0.002126 1.75941 6.15629 19.84056 -0.002501 -0.005418 0.011394 1.65661 2.05798 21.74408 0.002254 -0.012324 0.000919 5.36464 1.20599 19.84056 -0.002501 -0.005418 0.011394 5.26184 7.00828 21.74408 0.002254 -0.012324 0.000919 2.49859 6.08400 23.12239 0.014354 -0.012921 0.001165 2.36960 3.17729 18.94979 0.030561 0.009529 0.020320 6.10382 1.13371 23.12239 0.014354 -0.012921 0.001165 5.97483 8.12758 18.94979 0.030561 0.009529 0.020320 6.19573 9.62203 23.77594 0.008309 0.006588 -0.006952 0.38311 8.10079 18.88171 -0.029096 0.011133 0.023091 2.59050 4.67174 23.77594 0.008309 0.006588 -0.006952 3.98835 3.15049 18.88171 -0.029096 0.011133 0.023091 ----------------------------------------------------------------------------------- total drift: 0.011846 0.018127 -0.000869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3606543648 eV energy without entropy= -505.3606543648 energy(sigma->0) = -505.36065436 d Force = 0.2646269E-03[ 0.105E-03, 0.425E-03] d Energy = 0.3087051E-03-0.441E-04 d Force = 0.2044882E+02[ 0.204E+02, 0.204E+02] d Ewald = 0.2044882E+02-0.325E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2400656E-03 (-0.2423474E-02) number of electron 320.0000018 magnetization augmentation part 24.2996415 magnetization free energy = -0.499931812108E+03 energy without entropy= -0.499931812108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4954240E-04 (-0.5727435E-04) number of electron 320.0000018 magnetization augmentation part 24.2999182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 0.9055 free energy = -0.499931861651E+03 energy without entropy= -0.499931861651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3017223E-05 (-0.1340283E-05) number of electron 320.0000018 magnetization augmentation part 24.2999182 magnetization free energy = -0.499931858633E+03 energy without entropy= -0.499931858633E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6580 2 -41.6580 3 -44.3671 4 -44.3671 5 -99.7831 6 -96.7215 7 -99.7831 8 -96.7215 9 -79.4973 10 -76.2131 11 -79.4973 12 -76.2131 13 -79.8747 14 -76.2309 15 -79.8747 16 -76.2309 17 -79.1372 18 -76.7693 19 -79.1372 20 -76.7693 21 -79.5081 22 -76.5313 23 -79.5081 24 -76.5313 25 -78.5647 26 -76.9548 27 -78.5647 28 -76.9548 29 -78.0652 30 -77.0058 31 -78.0652 32 -77.0058 33 -77.8476 34 -77.3713 35 -77.8476 36 -77.3713 37 -80.4423 38 -80.4210 39 -80.4423 40 -80.4210 41 -80.4961 42 -80.3371 43 -80.4961 44 -80.3371 45 -81.2346 46 -79.6229 47 -81.2346 48 -79.6229 49 -42.4944 50 -39.9222 51 -42.4944 52 -39.9222 53 -42.2013 54 -39.9338 55 -42.2013 56 -39.9338 57 -41.0947 58 -40.3516 59 -41.0947 60 -40.3516 61 -42.0944 62 -40.3100 63 -42.0944 64 -40.3100 65 -41.8064 66 -40.1881 67 -41.8064 68 -40.1881 69 -40.6584 70 -40.9269 71 -40.6584 72 -40.9269 73 -43.3582 74 -43.9183 75 -43.3582 76 -43.9183 77 -43.7733 78 -43.7840 79 -43.7733 80 -43.7840 81 -43.8953 82 -43.7486 83 -43.8953 84 -43.7486 85 -43.3140 86 -43.8167 87 -43.3140 88 -43.8167 89 -45.0053 90 -42.9480 91 -45.0053 92 -42.9480 93 -45.0503 94 -43.0024 95 -45.0503 96 -43.0024 E-fermi : -2.3374 XC(G=0): -4.2152 alpha+bet : -3.1374 Fermi energy: -2.3373619383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2306 2.00000 2 -28.2119 2.00000 3 -25.9486 2.00000 4 -25.9341 2.00000 5 -25.4365 2.00000 6 -25.3503 2.00000 7 -25.2373 2.00000 8 -25.1869 2.00000 9 -25.1638 2.00000 10 -25.1628 2.00000 11 -25.1554 2.00000 12 -24.9216 2.00000 13 -24.8009 2.00000 14 -24.7542 2.00000 15 -24.3438 2.00000 16 -24.3378 2.00000 17 -24.1049 2.00000 18 -24.0719 2.00000 19 -24.0492 2.00000 20 -24.0387 2.00000 21 -23.8136 2.00000 22 -23.7177 2.00000 23 -23.2955 2.00000 24 -23.2767 2.00000 25 -22.8408 2.00000 26 -22.8213 2.00000 27 -22.5193 2.00000 28 -22.4833 2.00000 29 -22.0139 2.00000 30 -21.9983 2.00000 31 -21.7879 2.00000 32 -21.7202 2.00000 33 -21.6197 2.00000 34 -21.5676 2.00000 35 -21.1369 2.00000 36 -20.9588 2.00000 37 -20.9125 2.00000 38 -20.8027 2.00000 39 -20.7537 2.00000 40 -20.6951 2.00000 41 -14.5263 2.00000 42 -14.1632 2.00000 43 -13.7613 2.00000 44 -13.7239 2.00000 45 -13.5697 2.00000 46 -13.4740 2.00000 47 -13.2170 2.00000 48 -12.8852 2.00000 49 -12.6551 2.00000 50 -12.6343 2.00000 51 -12.6143 2.00000 52 -12.4954 2.00000 53 -12.3510 2.00000 54 -12.3174 2.00000 55 -11.7040 2.00000 56 -11.6579 2.00000 57 -11.5822 2.00000 58 -11.4705 2.00000 59 -11.4259 2.00000 60 -11.4022 2.00000 61 -11.3053 2.00000 62 -10.9371 2.00000 63 -10.8808 2.00000 64 -10.8456 2.00000 65 -10.6960 2.00000 66 -10.6421 2.00000 67 -10.5434 2.00000 68 -10.5377 2.00000 69 -10.3452 2.00000 70 -10.3150 2.00000 71 -10.2696 2.00000 72 -10.2161 2.00000 73 -10.1145 2.00000 74 -10.0453 2.00000 75 -9.9600 2.00000 76 -9.9120 2.00000 77 -9.9001 2.00000 78 -9.7345 2.00000 79 -9.7287 2.00000 80 -9.6995 2.00000 81 -9.5871 2.00000 82 -9.4731 2.00000 83 -9.4411 2.00000 84 -9.3608 2.00000 85 -9.3001 2.00000 86 -9.0939 2.00000 87 -8.7089 2.00000 88 -8.5833 2.00000 89 -8.5674 2.00000 90 -8.4278 2.00000 91 -8.4133 2.00000 92 -8.2705 2.00000 93 -8.2665 2.00000 94 -8.1964 2.00000 95 -8.0832 2.00000 96 -8.0608 2.00000 97 -7.9889 2.00000 98 -7.9360 2.00000 99 -7.8326 2.00000 100 -7.7918 2.00000 101 -7.7052 2.00000 102 -7.6825 2.00000 103 -7.6636 2.00000 104 -7.6563 2.00000 105 -7.6462 2.00000 106 -7.6062 2.00000 107 -7.5505 2.00000 108 -7.5376 2.00000 109 -7.4617 2.00000 110 -7.4568 2.00000 111 -7.4543 2.00000 112 -7.3866 2.00000 113 -7.3287 2.00000 114 -7.3094 2.00000 115 -7.2631 2.00000 116 -7.2352 2.00000 117 -7.2312 2.00000 118 -7.0728 2.00000 119 -7.0676 2.00000 120 -6.8447 2.00000 121 -6.7395 2.00000 122 -6.7135 2.00000 123 -6.5789 2.00000 124 -6.4756 2.00000 125 -6.4195 2.00000 126 -6.2830 2.00000 127 -6.1281 2.00000 128 -5.9920 2.00000 129 -5.9755 2.00000 130 -5.8835 2.00000 131 -5.8113 2.00000 132 -5.7230 2.00000 133 -5.5761 2.00000 134 -5.4795 2.00000 135 -5.3497 2.00000 136 -5.2555 2.00000 137 -5.2130 2.00000 138 -5.1386 2.00000 139 -5.0696 2.00000 140 -4.9067 2.00000 141 -4.8743 2.00000 142 -4.8047 2.00000 143 -4.7175 2.00000 144 -4.5995 2.00000 145 -4.5655 2.00000 146 -4.4534 2.00000 147 -4.4502 2.00000 148 -4.4281 2.00000 149 -4.4162 2.00000 150 -4.3206 2.00000 151 -4.2245 2.00000 152 -4.2017 2.00000 153 -3.8622 2.00000 154 -3.7744 2.00000 155 -2.9892 2.00000 156 -2.9624 2.00000 157 -2.9406 2.00000 158 -2.8538 2.00000 159 -2.6237 2.00000 160 -2.6146 2.00000 161 -1.1034 0.00000 162 0.1911 0.00000 163 0.3643 0.00000 164 0.8054 0.00000 165 1.3919 0.00000 166 1.5161 0.00000 167 2.0331 0.00000 168 2.1204 0.00000 169 2.2550 0.00000 170 2.2639 0.00000 171 2.3753 0.00000 172 2.5153 0.00000 173 2.6560 0.00000 174 2.7565 0.00000 175 2.8952 0.00000 176 3.0013 0.00000 177 3.0886 0.00000 178 3.1238 0.00000 179 3.1663 0.00000 180 3.3101 0.00000 181 3.3479 0.00000 182 3.3916 0.00000 183 3.4591 0.00000 184 3.5820 0.00000 185 3.6251 0.00000 186 3.7847 0.00000 187 3.8300 0.00000 188 3.8892 0.00000 189 3.9415 0.00000 190 4.0139 0.00000 191 4.0353 0.00000 192 4.0937 0.00000 193 4.1793 0.00000 194 4.3088 0.00000 195 4.4021 0.00000 196 4.4351 0.00000 197 4.4673 0.00000 198 4.5883 0.00000 199 4.6498 0.00000 200 4.8533 0.00000 201 4.9367 0.00000 202 5.0549 0.00000 203 5.0690 0.00000 204 5.1206 0.00000 205 5.1427 0.00000 206 5.2609 0.00000 207 5.3053 0.00000 208 5.3429 0.00000 209 5.4272 0.00000 210 5.4812 0.00000 211 5.5467 0.00000 212 5.5678 0.00000 213 5.5831 0.00000 214 5.6546 0.00000 215 5.7197 0.00000 216 5.7907 0.00000 217 5.8768 0.00000 218 5.9015 0.00000 219 5.9461 0.00000 220 5.9818 0.00000 221 6.0176 0.00000 222 6.0441 0.00000 223 6.1280 0.00000 224 6.1311 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2236 2.00000 2 -28.2143 2.00000 3 -25.9442 2.00000 4 -25.9369 2.00000 5 -25.4208 2.00000 6 -25.3797 2.00000 7 -25.2177 2.00000 8 -25.1818 2.00000 9 -25.1803 2.00000 10 -25.1682 2.00000 11 -25.1054 2.00000 12 -24.9892 2.00000 13 -24.7953 2.00000 14 -24.7722 2.00000 15 -24.4022 2.00000 16 -24.3902 2.00000 17 -24.1538 2.00000 18 -24.1379 2.00000 19 -23.9170 2.00000 20 -23.8943 2.00000 21 -23.7949 2.00000 22 -23.7269 2.00000 23 -23.2917 2.00000 24 -23.2822 2.00000 25 -22.8365 2.00000 26 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0.350E+02 0.478E+02 -.243E+03 -.385E+02 -.530E+02 0.249E+03 0.354E+01 0.524E+01 -.555E+01 -.568E-03 -.167E-04 0.103E-03 -.337E+02 0.187E+02 -.431E+01 0.399E+02 -.210E+02 0.128E+00 -.631E+01 0.232E+01 0.418E+01 -.128E-03 0.941E-04 -.109E-02 0.350E+02 0.478E+02 -.243E+03 -.385E+02 -.530E+02 0.249E+03 0.354E+01 0.524E+01 -.555E+01 -.568E-03 -.167E-04 0.103E-03 -.337E+02 0.187E+02 -.431E+01 0.399E+02 -.210E+02 0.128E+00 -.631E+01 0.232E+01 0.418E+01 -.128E-03 0.941E-04 -.109E-02 ----------------------------------------------------------------------------------------------- -.602E+02 -.702E+01 0.197E+03 0.853E-13 0.433E-12 -.278E-11 0.602E+02 0.698E+01 -.197E+03 0.186E-01 0.395E-01 -.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.11111 9.67210 15.14892 -0.006506 -0.002266 -0.005744 3.50587 4.72181 15.14892 -0.006506 -0.002266 -0.005744 6.76377 9.21176 21.23329 -0.006640 0.000082 0.012365 3.15854 4.26146 21.23329 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----------------------------------------------------------------------------------- total drift: 0.002837 0.003400 0.000606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3607078318 eV energy without entropy= -505.3607078318 energy(sigma->0) = -505.36070783 d Force = 0.3848075E-04[ 0.427E-04, 0.342E-04] d Energy = 0.5346706E-04-0.150E-04 d Force = 0.6689521E+01[ 0.669E+01, 0.669E+01] d Ewald = 0.6689521E+01-0.995E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3294712E-03 (-0.9563222E-02) number of electron 320.0000018 magnetization augmentation part 24.2988446 magnetization free energy = -0.499932191122E+03 energy without entropy= -0.499932191122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1853636E-03 (-0.2134715E-03) number of electron 320.0000018 magnetization augmentation part 24.2993722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9085 0.9085 free energy = -0.499932376485E+03 energy without entropy= -0.499932376485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9550175E-05 (-0.4461990E-05) number of electron 320.0000018 magnetization augmentation part 24.2993722 magnetization free energy = -0.499932366935E+03 energy without entropy= -0.499932366935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6580 2 -41.6580 3 -44.3653 4 -44.3653 5 -99.7827 6 -96.7231 7 -99.7827 8 -96.7231 9 -79.4976 10 -76.2177 11 -79.4976 12 -76.2177 13 -79.8731 14 -76.2313 15 -79.8731 16 -76.2313 17 -79.1376 18 -76.7700 19 -79.1376 20 -76.7700 21 -79.5074 22 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----------------------------------------------------------------------------------- total drift: 0.002043 0.004752 -0.002804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3607417664 eV energy without entropy= -505.3607417664 energy(sigma->0) = -505.36074177 d Force = 0.3304030E-04[-0.194E-04, 0.854E-04] d Energy = 0.3393455E-04-0.894E-06 d Force = 0.1337872E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1337872E+02 0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6008985E-03 (-0.9041831E-02) number of electron 320.0000018 magnetization augmentation part 24.2989081 magnetization free energy = -0.499932977384E+03 energy without entropy= -0.499932977384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1703302E-03 (-0.2002134E-03) number of electron 320.0000018 magnetization augmentation part 24.2993668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 0.9043 free energy = -0.499933147714E+03 energy without entropy= -0.499933147714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8091367E-05 (-0.4696116E-05) number of electron 320.0000018 magnetization augmentation part 24.2993668 magnetization free energy = -0.499933139623E+03 energy without entropy= -0.499933139623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6580 2 -41.6580 3 -44.3645 4 -44.3645 5 -99.7819 6 -96.7236 7 -99.7819 8 -96.7236 9 -79.4956 10 -76.2165 11 -79.4956 12 -76.2165 13 -79.8739 14 -76.2347 15 -79.8739 16 -76.2347 17 -79.1367 18 -76.7690 19 -79.1367 20 -76.7690 21 -79.5055 22 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-0.000765 -0.002488 1.64287 3.01802 21.99458 0.001185 0.010163 -0.001199 5.19043 0.62224 20.65264 -0.006121 -0.000765 -0.002488 5.24810 7.96832 21.99458 0.001185 0.010163 -0.001199 3.02353 5.25964 23.13192 -0.008446 0.023288 -0.000564 3.20634 3.44644 19.40709 -0.000692 -0.014230 -0.026404 6.62877 0.30935 23.13192 -0.008446 0.023288 -0.000564 6.81157 8.39674 19.40709 -0.000692 -0.014230 -0.026404 1.12113 1.49522 16.74604 -0.009080 0.019251 -0.007781 6.16704 7.89507 13.31880 -0.004641 0.004316 0.005474 4.72637 6.44551 16.74604 -0.009080 0.019251 -0.007781 2.56181 2.94477 13.31880 -0.004641 0.004316 0.005474 1.82985 0.16345 17.18030 0.006696 -0.016543 0.011194 5.21484 9.09239 13.32704 -0.005176 -0.002602 -0.002106 5.43509 5.11374 17.18030 0.006696 -0.016543 0.011194 1.60961 4.14209 13.32704 -0.005176 -0.002602 -0.002106 1.07760 5.18002 15.52323 0.012996 -0.011008 0.003117 5.89771 5.07281 14.00685 -0.033045 -0.028703 -0.007646 4.68284 0.22972 15.52323 0.012996 -0.011008 0.003117 2.29248 0.12251 14.00685 -0.033045 -0.028703 -0.007646 1.70594 5.78181 16.81979 0.000369 0.020386 0.016389 5.19274 3.77303 13.32984 0.004429 0.015782 0.013858 5.31118 0.83151 16.81979 0.000369 0.020386 0.016389 1.58751 8.72332 13.32984 0.004429 0.015782 0.013858 1.54745 7.87124 15.79845 -0.012491 -0.002907 0.000949 6.41741 2.00205 13.99272 0.003631 0.000540 0.000345 5.15269 2.92095 15.79845 -0.012491 -0.002907 0.000949 2.81217 6.95234 13.99272 0.003631 0.000540 0.000345 0.29248 7.10408 15.32200 0.007050 0.005099 0.004896 0.66029 2.39055 14.51245 -0.004487 -0.007395 0.001008 3.89772 2.15378 15.32200 0.007050 0.005099 0.004896 4.26553 7.34084 14.51245 -0.004487 -0.007395 0.001008 0.96436 1.24118 19.93498 0.003408 -0.002662 -0.001797 0.97754 6.98538 21.57764 0.004502 -0.009931 -0.002564 4.56960 6.19147 19.93498 0.003408 -0.002662 -0.001797 4.58277 2.03509 21.57764 0.004502 -0.009931 -0.002564 1.91522 0.09292 20.54189 -0.006989 0.006428 0.001044 1.88249 8.21316 21.55920 0.000012 0.000409 0.007765 5.52045 5.04321 20.54189 -0.006989 0.006428 0.001044 5.48772 3.26287 21.55920 0.000012 0.000409 0.007765 0.76549 5.03977 20.46378 0.012578 0.008479 0.003221 0.79512 3.30775 21.55448 0.001959 0.002117 0.002203 4.37072 0.08948 20.46378 0.012578 0.008479 0.003221 4.40036 8.25804 21.55448 0.001959 0.002117 0.002203 1.75919 6.15753 19.84136 0.001084 -0.002968 0.005186 1.65734 2.05890 21.74448 0.002583 -0.006001 0.004940 5.36443 1.20723 19.84136 0.001084 -0.002968 0.005186 5.26258 7.00920 21.74448 0.002583 -0.006001 0.004940 2.50063 6.08436 23.12370 0.014151 -0.011260 0.001074 2.36987 3.17666 18.95110 0.029134 0.007440 0.014351 6.10587 1.13407 23.12370 0.014151 -0.011260 0.001074 5.97510 8.12695 18.95110 0.029134 0.007440 0.014351 6.19663 9.62284 23.77750 0.001879 -0.004428 0.002694 0.38408 8.10138 18.88333 -0.029469 0.007410 0.017656 2.59140 4.67254 23.77750 0.001879 -0.004428 0.002694 3.98931 3.15108 18.88333 -0.029469 0.007410 0.017656 ----------------------------------------------------------------------------------- total drift: 0.000132 0.006590 -0.005411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3610575640 eV energy without entropy= -505.3610575640 energy(sigma->0) = -505.36105756 d Force = 0.3079963E-03[ 0.258E-03, 0.358E-03] d Energy = 0.3157976E-03-0.780E-05 d Force = 0.1265488E+02[ 0.127E+02, 0.127E+02] d Ewald = 0.1265488E+02 0.262E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000316 1 .order -0.000308 -0.000358 -0.000258 (g-gl).g = 0.245E-02 g.g = 0.285E-02 gl.gl = 0.218E-02 g(Force) = 0.285E-02 g(Stress)= 0.000E+00 ortho =-0.121E-03 gamma = 1.12648 trial = 0.13206 opt step = 0.47180 (harmonic = 0.47180) maximal distance =0.00308678 next E = -505.361381 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3902116E-03 (-0.6024916E-01) number of electron 320.0000017 magnetization augmentation part 24.2990517 magnetization free energy = -0.499933537926E+03 energy without entropy= -0.499933537926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1189511E-02 (-0.1366440E-02) number of electron 320.0000017 magnetization augmentation part 24.3002043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8827 0.8827 free energy = -0.499934727437E+03 energy without entropy= -0.499934727437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6548117E-04 (-0.2954005E-04) number of electron 320.0000017 magnetization augmentation part 24.2990766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 1.0858 1.4544 free energy = -0.499934661956E+03 energy without entropy= -0.499934661956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1541797E-04 (-0.2021603E-04) number of electron 320.0000017 magnetization augmentation part 24.2986819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 2.0270 0.9673 0.9673 free energy = -0.499934646538E+03 energy without entropy= -0.499934646538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1920271E-06 (-0.3903566E-05) number of electron 320.0000017 magnetization augmentation part 24.2986819 magnetization free energy = -0.499934646730E+03 energy without entropy= -0.499934646730E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6572 2 -41.6572 3 -44.3654 4 -44.3654 5 -99.7806 6 -96.7220 7 -99.7806 8 -96.7220 9 -79.4908 10 -76.2090 11 -79.4908 12 -76.2090 13 -79.8769 14 -76.2402 15 -79.8769 16 -76.2402 17 -79.1342 18 -76.7644 19 -79.1342 20 -76.7644 21 -79.5014 22 -76.5312 23 -79.5014 24 -76.5312 25 -78.5607 26 -76.9561 27 -78.5607 28 -76.9561 29 -78.0618 30 -77.0081 31 -78.0618 32 -77.0081 33 -77.8385 34 -77.3732 35 -77.8385 36 -77.3732 37 -80.4428 38 -80.4186 39 -80.4428 40 -80.4186 41 -80.4955 42 -80.3381 43 -80.4955 44 -80.3381 45 -81.2343 46 -79.6186 47 -81.2343 48 -79.6186 49 -42.4887 50 -39.9272 51 -42.4887 52 -39.9272 53 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0.104E-03 0.620E-03 ----------------------------------------------------------------------------------------------- -.603E+02 -.777E+01 0.197E+03 -.625E-12 -.647E-12 0.309E-11 0.603E+02 0.776E+01 -.197E+03 0.887E-02 0.679E-02 0.448E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10983 9.67126 15.14710 -0.003943 -0.007043 0.000145 3.50460 4.72096 15.14710 -0.003943 -0.007043 0.000145 6.76469 9.21309 21.23462 -0.007077 -0.001742 0.007528 3.15946 4.26279 21.23462 -0.007077 -0.001742 0.007528 3.16913 8.26641 19.03600 0.003514 -0.007317 0.002877 4.15492 1.25778 12.81572 -0.019033 0.021459 0.022195 6.77437 3.31611 19.03600 0.003514 -0.007317 0.002877 0.54969 6.20808 12.81572 -0.019033 0.021459 0.022195 0.81044 2.52135 18.92091 -0.017578 0.013067 -0.001833 6.64853 6.92270 12.18756 0.006415 -0.016734 -0.002121 4.41568 7.47165 18.92091 -0.017578 0.013067 -0.001833 3.04330 1.97241 12.18756 0.006415 -0.016734 -0.002121 3.11813 8.77232 20.53041 -0.002949 0.009301 -0.016021 4.44890 -0.03489 12.19721 -0.002223 -0.019946 -0.008529 6.72337 3.82202 20.53041 -0.002949 0.009301 -0.016021 0.84367 4.91540 12.19721 -0.002223 -0.019946 -0.008529 3.15366 9.45392 18.20740 -0.002095 -0.011490 0.014892 3.73628 0.96035 14.30075 0.005466 0.001306 -0.017962 6.75889 4.50362 18.20740 -0.002095 -0.011490 0.014892 0.13105 5.91064 14.30075 0.005466 0.001306 -0.017962 2.00024 7.37417 18.83154 0.017768 0.013694 0.002689 5.36913 2.13338 12.88491 -0.006907 -0.002522 -0.005995 5.60548 2.42388 18.83154 0.017768 0.013694 0.002689 1.76389 7.08367 12.88491 -0.006907 -0.002522 -0.005995 1.00387 0.53194 16.79869 0.012907 0.000288 0.005443 5.76538 8.54737 13.98733 -0.006408 0.011110 -0.006744 4.60910 5.48224 16.79869 0.012907 0.000288 0.005443 2.16015 3.59708 13.98733 -0.006408 0.011110 -0.006744 1.75067 4.99420 16.24859 -0.011309 -0.034527 -0.048775 5.04232 4.57503 13.89753 0.004715 -0.007699 -0.006685 5.35591 0.04390 16.24859 -0.011309 -0.034527 -0.048775 1.43708 9.52533 13.89753 0.004715 -0.007699 -0.006685 0.58896 7.80781 16.00331 0.002033 -0.012557 -0.025551 7.05118 1.90435 14.78652 0.012512 0.002170 -0.002285 4.19419 2.85751 16.00331 0.002033 -0.012557 -0.025551 3.44595 6.85464 14.78652 0.012512 0.002170 -0.002285 1.10335 0.64199 20.73739 0.020157 -0.004071 0.016379 1.04206 7.88824 21.99248 -0.005224 -0.015982 -0.003763 4.70858 5.59228 20.73739 0.020157 -0.004071 0.016379 4.64730 2.93795 21.99248 -0.005224 -0.015982 -0.003763 1.58596 5.57344 20.65297 -0.016786 -0.012066 0.013859 1.64337 3.01908 21.99576 0.003771 -0.011881 -0.006371 5.19119 0.62315 20.65297 -0.016786 -0.012066 0.013859 5.24860 7.96937 21.99576 0.003771 -0.011881 -0.006371 3.02462 5.25985 23.13344 0.013165 0.006613 -0.012214 3.20656 3.44538 19.40779 0.000717 0.014394 0.027550 6.62985 0.30955 23.13344 0.013165 0.006613 -0.012214 6.81180 8.39567 19.40779 0.000717 0.014394 0.027550 1.12114 1.49514 16.74585 -0.011586 0.010699 -0.007370 6.16635 7.89451 13.31792 0.002397 -0.007195 -0.004338 4.72638 6.44544 16.74585 -0.011586 0.010699 -0.007370 2.56112 2.94422 13.31792 0.002397 -0.007195 -0.004338 1.82936 0.16301 17.17971 -0.006141 -0.011974 0.005809 5.21418 9.09153 13.32575 -0.003370 -0.005339 0.002051 5.43459 5.11331 17.17971 -0.006141 -0.011974 0.005809 1.60895 4.14124 13.32575 -0.003370 -0.005339 0.002051 1.07689 5.17924 15.52295 0.017019 -0.011232 0.005989 5.89755 5.07215 14.00714 -0.010671 -0.018360 -0.007292 4.68212 0.22894 15.52295 0.017019 -0.011232 0.005989 2.29232 0.12185 14.00714 -0.010671 -0.018360 -0.007292 1.70554 5.78076 16.81923 -0.000492 0.037023 0.028443 5.19278 3.77273 13.32902 0.006757 0.017334 0.015267 5.31077 0.83047 16.81923 -0.000492 0.037023 0.028443 1.58755 8.72303 13.32902 0.006757 0.017334 0.015267 1.54683 7.87090 15.79782 -0.019822 -0.002925 0.003465 6.41671 2.00049 13.99081 -0.002853 0.003191 -0.008269 5.15206 2.92060 15.79782 -0.019822 -0.002925 0.003465 2.81147 6.95078 13.99081 -0.002853 0.003191 -0.008269 0.29192 7.10327 15.32148 0.010555 0.014246 0.012952 0.65936 2.38909 14.51068 -0.008126 -0.009379 0.001624 3.89715 2.15298 15.32148 0.010555 0.014246 0.012952 4.26460 7.33939 14.51068 -0.008126 -0.009379 0.001624 0.96442 1.24243 19.93620 0.002521 0.002686 -0.014960 0.97820 6.98625 21.57840 0.007802 0.016558 0.009833 4.56965 6.19272 19.93620 0.002521 0.002686 -0.014960 4.58343 2.03596 21.57840 0.007802 0.016558 0.009833 1.91571 0.09397 20.54251 -0.010980 0.009046 -0.000395 1.88318 8.21422 21.55967 0.007725 0.004418 0.004900 5.52094 5.04427 20.54251 -0.010980 0.009046 -0.000395 5.48842 3.26393 21.55967 0.007725 0.004418 0.004900 0.76575 5.04077 20.46500 0.018892 0.011607 0.002618 0.79578 3.30849 21.55539 -0.001260 0.004784 0.001118 4.37098 0.09047 20.46500 0.018892 0.011607 0.002618 4.40101 8.25879 21.55539 -0.001260 0.004784 0.001118 1.75897 6.15869 19.84226 0.005637 0.004573 -0.008425 1.65809 2.05968 21.74490 0.002203 0.011143 0.010984 5.36420 1.20840 19.84226 0.005637 0.004573 -0.008425 5.26333 7.00998 21.74490 0.002203 0.011143 0.010984 2.50286 6.08450 23.12499 -0.002071 0.015198 0.002226 2.37053 3.17616 18.95263 0.002435 -0.004562 -0.008370 6.10809 1.13421 23.12499 -0.002071 0.015198 0.002226 5.97577 8.12645 18.95263 0.002435 -0.004562 -0.008370 6.19756 9.62362 23.77903 -0.003432 -0.012313 0.011082 0.38464 8.10208 18.88520 -0.004745 -0.007055 -0.007654 2.59232 4.67333 23.77903 -0.003432 -0.012313 0.011082 3.98987 3.15179 18.88520 -0.004745 -0.007055 -0.007654 ----------------------------------------------------------------------------------- total drift: -0.000327 0.000505 -0.009249 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3613891451 eV energy without entropy= -505.3613891451 energy(sigma->0) = -505.36138915 d Force = 0.3252631E-03[-0.129E-04, 0.663E-03] d Energy = 0.3315811E-03-0.632E-05 d Force = 0.3255365E+02[ 0.326E+02, 0.326E+02] d Ewald = 0.3255365E+02 0.364E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6622035E-03 (-0.1246327E-01) number of electron 320.0000016 magnetization augmentation part 24.2996212 magnetization free energy = -0.499935308742E+03 energy without entropy= -0.499935308742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2516955E-03 (-0.2833071E-03) number of electron 320.0000016 magnetization augmentation part 24.2998673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 0.8408 free energy = -0.499935560437E+03 energy without entropy= -0.499935560437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1312503E-04 (-0.5388554E-05) number of electron 320.0000016 magnetization augmentation part 24.2996092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 0.9861 1.6079 free energy = -0.499935547312E+03 energy without entropy= -0.499935547312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3617643E-05 (-0.5050710E-05) number of electron 320.0000016 magnetization augmentation part 24.2996092 magnetization free energy = -0.499935543694E+03 energy without entropy= -0.499935543694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6573 2 -41.6573 3 -44.3668 4 -44.3668 5 -99.7799 6 -96.7199 7 -99.7799 8 -96.7199 9 -79.4909 10 -76.2052 11 -79.4909 12 -76.2052 13 -79.8774 14 -76.2342 15 -79.8774 16 -76.2342 17 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288690 Edisp (eV): -5.42616 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 80469.05123 80908.31626-87524.38861 -478.45643 147.12898 591.25465 Hartree 85225.97696 85581.76290-79699.27163 -331.22204 77.16965 338.58435 E(xc) -1471.31641 -1470.89781 -1474.26868 -0.54131 0.14744 1.78644 Local ************************162863.20704 800.07226 -204.42675 -886.95835 n-local -841.66372 -836.39732 -859.12435 -2.75607 -2.50175 2.61581 augment 207.74137 208.53352 219.65631 0.39910 -1.42025 -2.52449 Kinetic 6078.53927 6081.23470 6265.55267 8.74256 -15.28973 -44.43610 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80412 -6.84543 -5.85831 0.15427 -0.12781 0.15004 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0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.524E+01 -.556E+01 -.304E-04 0.972E-04 -.280E-03 -.339E+02 0.185E+02 -.439E+01 0.402E+02 -.208E+02 0.162E+00 -.635E+01 0.231E+01 0.419E+01 -.423E-03 0.321E-03 0.451E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.524E+01 -.556E+01 -.304E-04 0.972E-04 -.280E-03 -.339E+02 0.185E+02 -.439E+01 0.402E+02 -.208E+02 0.162E+00 -.635E+01 0.231E+01 0.419E+01 -.423E-03 0.321E-03 0.451E-03 ----------------------------------------------------------------------------------------------- -.604E+02 -.781E+01 0.197E+03 -.561E-12 0.533E-12 0.194E-11 0.604E+02 0.781E+01 -.197E+03 -.903E-02 0.758E-02 0.862E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10948 9.67098 15.14667 -0.002351 -0.007557 -0.001113 3.50425 4.72069 15.14667 -0.002351 -0.007557 -0.001113 6.76483 9.21339 21.23503 -0.006170 -0.001722 0.006078 3.15959 4.26309 21.23503 -0.006170 -0.001722 0.006078 3.16936 8.26690 19.03627 0.004386 -0.003326 -0.004597 4.15449 1.25744 12.81529 -0.019512 0.011651 0.014309 6.77460 3.31660 19.03627 0.004386 -0.003326 -0.004597 0.54926 6.20774 12.81529 -0.019512 0.011651 0.014309 0.81048 2.52162 18.92097 -0.015162 0.010468 -0.000253 6.64799 6.92220 12.18708 0.010585 -0.015467 0.001810 4.41572 7.47191 18.92097 -0.015162 0.010468 -0.000253 3.04276 1.97191 12.18708 0.010585 -0.015467 0.001810 3.11847 8.77287 20.53042 -0.002904 0.008028 -0.010108 4.44821 -0.03556 12.19681 -0.001901 -0.005953 -0.000797 6.72371 3.82258 20.53042 -0.002904 0.008028 -0.010108 0.84298 4.91474 12.19681 -0.001901 -0.005953 -0.000797 3.15388 9.45433 18.20749 -0.001974 -0.013578 0.015653 3.73613 0.96026 14.30030 0.005866 0.001959 -0.014228 6.75911 4.50404 18.20749 -0.001974 -0.013578 0.015653 0.13089 5.91056 14.30030 0.005866 0.001959 -0.014228 2.00041 7.37491 18.83183 0.011963 0.006351 0.002568 5.36878 2.13289 12.88391 -0.004473 0.000065 -0.002046 5.60564 2.42461 18.83183 0.011963 0.006351 0.002568 1.76354 7.08319 12.88391 -0.004473 0.000065 -0.002046 1.00360 0.53187 16.79862 0.013260 0.006105 0.003829 5.76510 8.54717 13.98672 -0.001540 0.009347 0.000834 4.60883 5.48217 16.79862 0.013260 0.006105 0.003829 2.15987 3.59688 13.98672 -0.001540 0.009347 0.000834 1.75043 4.99360 16.24795 -0.002978 -0.004789 -0.012336 5.04268 4.57452 13.89761 -0.014574 -0.007015 -0.000522 5.35566 0.04331 16.24795 -0.002978 -0.004789 -0.012336 1.43744 9.52482 13.89761 -0.014574 -0.007015 -0.000522 0.58872 7.80742 16.00310 -0.004624 -0.007535 -0.018964 7.05083 1.90377 14.78561 0.006465 -0.002263 0.003460 4.19395 2.85713 16.00310 -0.004624 -0.007535 -0.018964 3.44559 6.85407 14.78561 0.006465 -0.002263 0.003460 1.10354 0.64217 20.73768 0.010784 0.005562 0.013716 1.04244 7.88877 21.99280 -0.003979 -0.015189 -0.004331 4.70877 5.59247 20.73768 0.010784 0.005562 0.013716 4.64767 2.93848 21.99280 -0.003979 -0.015189 -0.004331 1.58612 5.57371 20.65324 -0.005635 -0.002360 0.013450 1.64361 3.01941 21.99620 0.001792 -0.010408 -0.007661 5.19135 0.62341 20.65324 -0.005635 -0.002360 0.013450 5.24885 7.96971 21.99620 0.001792 -0.010408 -0.007661 3.02520 5.26000 23.13397 0.010916 -0.005258 -0.006270 3.20667 3.44506 19.40836 0.000861 0.019779 0.036118 6.63044 0.30970 23.13397 0.010916 -0.005258 -0.006270 6.81190 8.39536 19.40836 0.000861 0.019779 0.036118 1.12103 1.49522 16.74570 -0.011768 0.002277 -0.006962 6.16608 7.89421 13.31750 0.002769 -0.008441 -0.006363 4.72627 6.44551 16.74570 -0.011768 0.002277 -0.006962 2.56085 2.94391 13.31750 0.002769 -0.008441 -0.006363 1.82909 0.16271 17.17951 -0.007036 -0.010134 0.005128 5.21387 9.09112 13.32521 -0.006655 -0.002065 -0.002023 5.43432 5.11301 17.17951 -0.007036 -0.010134 0.005128 1.60863 4.14082 13.32521 -0.006655 -0.002065 -0.002023 1.07675 5.17880 15.52290 0.006920 -0.008763 -0.005449 5.89738 5.07169 14.00720 0.003723 -0.010691 -0.007022 4.68198 0.22851 15.52290 0.006920 -0.008763 -0.005449 2.29214 0.12139 14.00720 0.003723 -0.010691 -0.007022 1.70536 5.78068 16.81927 0.000863 0.005328 0.004822 5.19287 3.77277 13.32882 0.009151 0.008301 0.008160 5.31060 0.83038 16.81927 0.000863 0.005328 0.004822 1.58763 8.72307 13.32882 0.009151 0.008301 0.008160 1.54637 7.87073 15.79759 -0.011398 -0.002451 0.001458 6.41639 1.99986 13.98991 -0.004009 0.003849 -0.009939 5.15161 2.92043 15.79759 -0.011398 -0.002451 0.001458 2.81115 6.95015 13.98991 -0.004009 0.003849 -0.009939 0.29178 7.10307 15.32139 0.008323 0.009749 0.008143 0.65889 2.38838 14.50994 -0.001588 -0.005361 -0.001097 3.89702 2.15277 15.32139 0.008323 0.009749 0.008143 4.26413 7.33868 14.50994 -0.001588 -0.005361 -0.001097 0.96447 1.24299 19.93658 0.003433 -0.000781 -0.012281 0.97856 6.98678 21.57882 0.007495 0.015200 0.009197 4.56970 6.19328 19.93658 0.003433 -0.000781 -0.012281 4.58379 2.03649 21.57882 0.007495 0.015200 0.009197 1.91581 0.09450 20.54277 -0.004231 0.004217 -0.003156 1.88355 8.21472 21.55992 0.006679 0.004296 0.004837 5.52105 5.04480 20.54277 -0.004231 0.004217 -0.003156 5.48879 3.26442 21.55992 0.006679 0.004296 0.004837 0.76604 5.04130 20.46555 0.009317 0.005233 -0.000870 0.79604 3.30886 21.55579 -0.000958 0.004481 0.000894 4.37127 0.09101 20.46555 0.009317 0.005233 -0.000870 4.40128 8.25915 21.55579 -0.000958 0.004481 0.000894 1.75893 6.15923 19.84256 0.005593 0.002426 -0.006607 1.65843 2.06012 21.74518 0.002052 0.008553 0.010462 5.36416 1.20894 19.84256 0.005593 0.002426 -0.006607 5.26367 7.01042 21.74518 0.002052 0.008553 0.010462 2.50378 6.08471 23.12556 -0.005754 0.020597 0.002077 2.37084 3.17590 18.95320 -0.003813 -0.006612 -0.012982 6.10902 1.13442 23.12556 -0.005754 0.020597 0.002077 5.97607 8.12620 18.95320 -0.003813 -0.006612 -0.012982 6.19792 9.62383 23.77978 0.001116 -0.006310 0.003674 0.38483 8.10231 18.88592 0.000677 -0.009791 -0.012698 2.59268 4.67354 23.77978 0.001116 -0.006310 0.003674 3.99006 3.15202 18.88592 0.000677 -0.009791 -0.012698 ----------------------------------------------------------------------------------- total drift: 0.008779 0.014369 0.019050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3617050094 eV energy without entropy= -505.3617050094 energy(sigma->0) = -505.36170501 d Force = 0.2893859E-03[ 0.179E-03, 0.399E-03] d Energy = 0.3158644E-03-0.265E-04 d Force = 0.1409424E+02[ 0.141E+02, 0.141E+02] d Ewald = 0.1409424E+02 0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000316 1 .order -0.000289 -0.000399 -0.000179 (g-gl).g = 0.206E-02 g.g = 0.202E-02 gl.gl = 0.285E-02 g(Force) = 0.202E-02 g(Stress)= 0.000E+00 ortho =-0.379E-04 gamma = 0.72188 trial = 0.20001 opt step = 0.36304 (harmonic = 0.36304) maximal distance =0.00167832 next E = -505.361752 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4493856E-03 (-0.8318677E-02) number of electron 320.0000015 magnetization augmentation part 24.3001700 magnetization free energy = -0.499935996698E+03 energy without entropy= -0.499935996698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1664841E-03 (-0.1916141E-03) number of electron 320.0000015 magnetization augmentation part 24.3003804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 0.8284 free energy = -0.499936163182E+03 energy without entropy= -0.499936163182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1031349E-04 (-0.3971484E-05) number of electron 320.0000015 magnetization augmentation part 24.3001522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 0.9808 1.5768 free energy = -0.499936152868E+03 energy without entropy= -0.499936152868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2846435E-05 (-0.4001922E-05) number of electron 320.0000015 magnetization augmentation part 24.3001522 magnetization free energy = -0.499936150022E+03 energy without entropy= -0.499936150022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6576 2 -41.6576 3 -44.3683 4 -44.3683 5 -99.7801 6 -96.7174 7 -99.7801 8 -96.7174 9 -79.4913 10 -76.2028 11 -79.4913 12 -76.2028 13 -79.8785 14 -76.2307 15 -79.8785 16 -76.2307 17 -79.1317 18 -76.7614 19 -79.1317 20 -76.7614 21 -79.5022 22 -76.5283 23 -79.5022 24 -76.5283 25 -78.5601 26 -76.9539 27 -78.5601 28 -76.9539 29 -78.0626 30 -77.0101 31 -78.0626 32 -77.0101 33 -77.8391 34 -77.3729 35 -77.8391 36 -77.3729 37 -80.4452 38 -80.4214 39 -80.4452 40 -80.4214 41 -80.4981 42 -80.3426 43 -80.4981 44 -80.3426 45 -81.2374 46 -79.6206 47 -81.2374 48 -79.6206 49 -42.4844 50 -39.9253 51 -42.4844 52 -39.9253 53 -42.1916 54 -39.9343 55 -42.1916 56 -39.9343 57 -41.0960 58 -40.3646 59 -41.0960 60 -40.3646 61 -42.0856 62 -40.3198 63 -42.0856 64 -40.3198 65 -41.7988 66 -40.1927 67 -41.7988 68 -40.1927 69 -40.6444 70 -40.9311 71 -40.6444 72 -40.9311 73 -43.3600 74 -43.9108 75 -43.3600 76 -43.9108 77 -43.7794 78 -43.7889 79 -43.7794 80 -43.7889 81 -43.8970 82 -43.7560 83 -43.8970 84 -43.7560 85 -43.3191 86 -43.8179 87 -43.3191 88 -43.8179 89 -45.0208 90 -42.9601 91 -45.0208 92 -42.9601 93 -45.0543 94 -43.0131 95 -45.0543 96 -43.0131 E-fermi : -2.3328 XC(G=0): -4.2193 alpha+bet : -3.1374 Fermi energy: -2.3327508987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2216 2.00000 2 -28.2029 2.00000 3 -25.9560 2.00000 4 -25.9418 2.00000 5 -25.4379 2.00000 6 -25.3507 2.00000 7 -25.2398 2.00000 8 -25.1779 2.00000 9 -25.1653 2.00000 10 -25.1575 2.00000 11 -25.1537 2.00000 12 -24.9237 2.00000 13 -24.8044 2.00000 14 -24.7566 2.00000 15 -24.3452 2.00000 16 -24.3397 2.00000 17 -24.0952 2.00000 18 -24.0635 2.00000 19 -24.0448 2.00000 20 -24.0332 2.00000 21 -23.8163 2.00000 22 -23.7207 2.00000 23 -23.2869 2.00000 24 -23.2678 2.00000 25 -22.8357 2.00000 26 -22.8165 2.00000 27 -22.5104 2.00000 28 -22.4747 2.00000 29 -22.0168 2.00000 30 -22.0019 2.00000 31 -21.7879 2.00000 32 -21.7264 2.00000 33 -21.6244 2.00000 34 -21.5718 2.00000 35 -21.1310 2.00000 36 -20.9573 2.00000 37 -20.9084 2.00000 38 -20.7951 2.00000 39 -20.7435 2.00000 40 -20.6874 2.00000 41 -14.5271 2.00000 42 -14.1625 2.00000 43 -13.7681 2.00000 44 -13.7315 2.00000 45 -13.5731 2.00000 46 -13.4764 2.00000 47 -13.2213 2.00000 48 -12.8857 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288698 Edisp (eV): -5.42569 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 80457.84463 80895.91177-87512.26484 -478.02287 147.05371 591.07227 Hartree 85214.38966 85569.69149-79687.20265 -331.04350 77.12165 338.43048 E(xc) -1471.32289 -1470.90566 -1474.27483 -0.54053 0.14760 1.78615 Local ************************162839.00448 799.50929 -204.29791 -886.60890 n-local -841.70153 -836.42276 -859.14056 -2.74981 -2.50617 2.61112 augment 207.74233 208.53870 219.66093 0.39706 -1.42067 -2.52460 Kinetic 6078.56226 6081.29370 6265.57613 8.70642 -15.28895 -44.42985 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80378 -6.84555 -5.85805 0.15435 -0.12796 0.14989 ------------------------------------------------------------------------------------- Total 5.51447 3.97279 -1.76073 -3.58960 0.68131 0.48657 in kB 4.76010 3.42932 -1.51986 -3.09855 0.58811 0.42001 external pressure = 2.22 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 ----------------------------------------------------------------------------------------------- 0.123E+01 -.411E+01 0.150E+03 -.542E+00 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0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.331E-04 0.863E-04 -.272E-03 -.339E+02 0.184E+02 -.439E+01 0.403E+02 -.208E+02 0.158E+00 -.635E+01 0.231E+01 0.419E+01 -.384E-03 0.279E-03 0.396E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.331E-04 0.863E-04 -.272E-03 -.339E+02 0.184E+02 -.439E+01 0.403E+02 -.208E+02 0.158E+00 -.635E+01 0.231E+01 0.419E+01 -.384E-03 0.279E-03 0.396E-03 ----------------------------------------------------------------------------------------------- -.604E+02 -.784E+01 0.197E+03 0.455E-12 0.270E-12 -.953E-11 0.604E+02 0.784E+01 -.197E+03 -.885E-02 0.636E-02 0.100E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10920 9.67076 15.14632 -0.000964 -0.007792 -0.002322 3.50397 4.72047 15.14632 -0.000964 -0.007792 -0.002322 6.76494 9.21363 21.23536 -0.005338 -0.001573 0.005213 3.15971 4.26333 21.23536 -0.005338 -0.001573 0.005213 3.16955 8.26730 19.03649 0.005078 0.000081 -0.010272 4.15414 1.25717 12.81494 -0.019504 0.003693 0.007835 6.77478 3.31700 19.03649 0.005078 0.000081 -0.010272 0.54891 6.20746 12.81494 -0.019504 0.003693 0.007835 0.81051 2.52183 18.92102 -0.013485 0.009294 0.001298 6.64755 6.92180 12.18668 0.010927 -0.015251 0.002578 4.41575 7.47213 18.92102 -0.013485 0.009294 0.001298 3.04232 1.97150 12.18668 0.010927 -0.015251 0.002578 3.11875 8.77333 20.53042 -0.002398 0.007928 -0.005060 4.44765 -0.03610 12.19648 -0.003418 0.000601 0.002729 6.72399 3.82303 20.53042 -0.002398 0.007928 -0.005060 0.84241 4.91419 12.19648 -0.003418 0.000601 0.002729 3.15406 9.45467 18.20757 -0.001399 -0.014137 0.016593 3.73600 0.96019 14.29994 0.005931 0.002298 -0.012609 6.75929 4.50438 18.20757 -0.001399 -0.014137 0.016593 0.13077 5.91049 14.29994 0.005931 0.002298 -0.012609 2.00054 7.37550 18.83207 0.008452 0.002631 0.003439 5.36849 2.13249 12.88310 -0.003694 0.000817 -0.001068 5.60577 2.42521 18.83207 0.008452 0.002631 0.003439 1.76326 7.08279 12.88310 -0.003694 0.000817 -0.001068 1.00338 0.53182 16.79857 0.013401 0.010798 0.002952 5.76488 8.54700 13.98622 0.001504 0.007687 0.005551 4.60862 5.48211 16.79857 0.013401 0.010798 0.002952 2.15964 3.59671 13.98622 0.001504 0.007687 0.005551 1.75023 4.99312 16.24742 0.003822 0.018579 0.017051 5.04297 4.57411 13.89767 -0.029734 -0.006897 0.004955 5.35546 0.04282 16.24742 0.003822 0.018579 0.017051 1.43773 9.52441 13.89767 -0.029734 -0.006897 0.004955 0.58852 7.80711 16.00294 -0.009549 -0.003747 -0.013893 7.05054 1.90330 14.78486 0.001818 -0.006404 0.006459 4.19375 2.85682 16.00294 -0.009549 -0.003747 -0.013893 3.44531 6.85360 14.78486 0.001818 -0.006404 0.006459 1.10369 0.64233 20.73791 0.003667 0.013587 0.012053 1.04274 7.88921 21.99305 -0.002997 -0.014593 -0.004289 4.70893 5.59262 20.73791 0.003667 0.013587 0.012053 4.64798 2.93891 21.99305 -0.002997 -0.014593 -0.004289 1.58625 5.57393 20.65346 0.003196 0.005531 0.013579 1.64382 3.01968 21.99656 0.000755 -0.008614 -0.007681 5.19148 0.62363 20.65346 0.003196 0.005531 0.013579 5.24905 7.96998 21.99656 0.000755 -0.008614 -0.007681 3.02568 5.26012 23.13441 0.009710 -0.014405 -0.000879 3.20675 3.44481 19.40882 0.001136 0.023866 0.044067 6.63091 0.30983 23.13441 0.009710 -0.014405 -0.000879 6.81199 8.39510 19.40882 0.001136 0.023866 0.044067 1.12094 1.49528 16.74557 -0.011847 -0.004420 -0.006436 6.16586 7.89396 13.31716 0.003043 -0.009309 -0.007826 4.72618 6.44557 16.74557 -0.011847 -0.004420 -0.006436 2.56062 2.94366 13.31716 0.003043 -0.009309 -0.007826 1.82887 0.16247 17.17935 -0.007677 -0.008493 0.004811 5.21361 9.09078 13.32478 -0.009319 0.000669 -0.005195 5.43411 5.11276 17.17935 -0.007677 -0.008493 0.004811 1.60838 4.14048 13.32478 -0.009319 0.000669 -0.005195 1.07664 5.17844 15.52285 -0.001383 -0.006637 -0.014893 5.89724 5.07131 14.00725 0.015713 -0.004291 -0.006553 4.68187 0.22815 15.52285 -0.001383 -0.006637 -0.014893 2.29201 0.12102 14.00725 0.015713 -0.004291 -0.006553 1.70522 5.78061 16.81931 0.002022 -0.020312 -0.014220 5.19293 3.77281 13.32865 0.011187 0.000908 0.002520 5.31046 0.83031 16.81931 0.002022 -0.020312 -0.014220 1.58770 8.72310 13.32865 0.011187 0.000908 0.002520 1.54600 7.87058 15.79740 -0.004576 -0.001979 -0.000031 6.41612 1.99934 13.98918 -0.004925 0.004420 -0.011273 5.15123 2.92029 15.79740 -0.004576 -0.001979 -0.000031 2.81089 6.94964 13.98918 -0.004925 0.004420 -0.011273 0.29167 7.10290 15.32132 0.006531 0.006037 0.004187 0.65850 2.38780 14.50934 0.003737 -0.002024 -0.003217 3.89690 2.15260 15.32132 0.006531 0.006037 0.004187 4.26374 7.33810 14.50934 0.003737 -0.002024 -0.003217 0.96451 1.24344 19.93688 0.004292 -0.003512 -0.009746 0.97885 6.98721 21.57916 0.007349 0.014340 0.009006 4.56974 6.19374 19.93688 0.004292 -0.003512 -0.009746 4.58408 2.03692 21.57916 0.007349 0.014340 0.009006 1.91589 0.09494 20.54298 0.001336 0.000487 -0.005078 1.88385 8.21512 21.56012 0.005971 0.004375 0.005071 5.52113 5.04524 20.54298 0.001336 0.000487 -0.005078 5.48909 3.26482 21.56012 0.005971 0.004375 0.005071 0.76627 5.04174 20.46600 0.001667 0.000236 -0.003365 0.79626 3.30915 21.55611 -0.000626 0.004427 0.001009 4.37151 0.09144 20.46600 0.001667 0.000236 -0.003365 4.40149 8.25945 21.55611 -0.000626 0.004427 0.001009 1.75890 6.15967 19.84280 0.005653 0.000795 -0.004767 1.65871 2.06048 21.74542 0.002036 0.006556 0.010324 5.36413 1.20938 19.84280 0.005653 0.000795 -0.004767 5.26394 7.01078 21.74542 0.002036 0.006556 0.010324 2.50453 6.08488 23.12603 -0.008527 0.025085 0.002273 2.37109 3.17569 18.95367 -0.008798 -0.008187 -0.016375 6.10977 1.13458 23.12603 -0.008527 0.025085 0.002273 5.97632 8.12599 18.95367 -0.008798 -0.008187 -0.016375 6.19821 9.62401 23.78040 0.005016 -0.001246 -0.002074 0.38499 8.10250 18.88651 0.005208 -0.011907 -0.016430 2.59298 4.67371 23.78040 0.005016 -0.001246 -0.002074 3.99022 3.15221 18.88651 0.005208 -0.011907 -0.016430 ----------------------------------------------------------------------------------- total drift: 0.007941 0.012555 0.017150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3618377874 eV energy without entropy= -505.3618377874 energy(sigma->0) = -505.36183779 d Force = 0.9422262E-04[ 0.422E-04, 0.146E-03] d Energy = 0.1327779E-03-0.386E-04 d Force = 0.1148731E+02[ 0.115E+02, 0.115E+02] d Ewald = 0.1148731E+02 0.214E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1855057E-03 (-0.1377641E-02) number of electron 320.0000015 magnetization augmentation part 24.3003414 magnetization free energy = -0.499936338374E+03 energy without entropy= -0.499936338374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2748504E-04 (-0.3264123E-04) number of electron 320.0000015 magnetization augmentation part 24.3004441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 0.8243 free energy = -0.499936365859E+03 energy without entropy= -0.499936365859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2027256E-05 (-0.6993202E-06) number of electron 320.0000015 magnetization augmentation part 24.3004441 magnetization free energy = -0.499936363832E+03 energy without entropy= -0.499936363832E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6576 2 -41.6576 3 -44.3690 4 -44.3690 5 -99.7804 6 -96.7163 7 -99.7804 8 -96.7163 9 -79.4912 10 -76.2035 11 -79.4912 12 -76.2035 13 -79.8793 14 -76.2314 15 -79.8793 16 -76.2314 17 -79.1317 18 -76.7592 19 -79.1317 20 -76.7592 21 -79.5015 22 -76.5259 23 -79.5015 24 -76.5259 25 -78.5601 26 -76.9523 27 -78.5601 28 -76.9523 29 -78.0629 30 -77.0104 31 -78.0629 32 -77.0104 33 -77.8390 34 -77.3718 35 -77.8390 36 -77.3718 37 -80.4458 38 -80.4224 39 -80.4458 40 -80.4224 41 -80.4989 42 -80.3443 43 -80.4989 44 -80.3443 45 -81.2385 46 -79.6215 47 -81.2385 48 -79.6215 49 -42.4836 50 -39.9248 51 -42.4836 52 -39.9248 53 -42.1913 54 -39.9339 55 -42.1913 56 -39.9339 57 -41.0978 58 -40.3660 59 -41.0978 60 -40.3660 61 -42.0819 62 -40.3211 63 -42.0819 64 -40.3211 65 -41.7995 66 -40.1925 67 -41.7995 68 -40.1925 69 -40.6450 70 -40.9315 71 -40.6450 72 -40.9315 73 -43.3597 74 -43.9114 75 -43.3597 76 -43.9114 77 -43.7809 78 -43.7897 79 -43.7809 80 -43.7897 81 -43.8986 82 -43.7568 83 -43.8986 84 -43.7568 85 -43.3192 86 -43.8190 87 -43.3192 88 -43.8190 89 -45.0221 90 -42.9612 91 -45.0221 92 -42.9612 93 -45.0542 94 -43.0141 95 -45.0542 96 -43.0141 E-fermi : -2.3330 XC(G=0): -4.2176 alpha+bet : -3.1374 Fermi energy: -2.3330459324 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2221 2.00000 2 -28.2033 2.00000 3 -25.9568 2.00000 4 -25.9426 2.00000 5 -25.4387 2.00000 6 -25.3516 2.00000 7 -25.2407 2.00000 8 -25.1768 2.00000 9 -25.1661 2.00000 10 -25.1584 2.00000 11 -25.1526 2.00000 12 -24.9246 2.00000 13 -24.8054 2.00000 14 -24.7576 2.00000 15 -24.3460 2.00000 16 -24.3404 2.00000 17 -24.0953 2.00000 18 -24.0638 2.00000 19 -24.0452 2.00000 20 -24.0334 2.00000 21 -23.8171 2.00000 22 -23.7216 2.00000 23 -23.2864 2.00000 24 -23.2674 2.00000 25 -22.8353 2.00000 26 -22.8161 2.00000 27 -22.5107 2.00000 28 -22.4750 2.00000 29 -22.0163 2.00000 30 -22.0015 2.00000 31 -21.7872 2.00000 32 -21.7271 2.00000 33 -21.6247 2.00000 34 -21.5716 2.00000 35 -21.1302 2.00000 36 -20.9562 2.00000 37 -20.9072 2.00000 38 -20.7944 2.00000 39 -20.7424 2.00000 40 -20.6864 2.00000 41 -14.5274 2.00000 42 -14.1627 2.00000 43 -13.7689 2.00000 44 -13.7323 2.00000 45 -13.5739 2.00000 46 -13.4771 2.00000 47 -13.2220 2.00000 48 -12.8865 2.00000 49 -12.6584 2.00000 50 -12.6464 2.00000 51 -12.6253 2.00000 52 -12.5017 2.00000 53 -12.3570 2.00000 54 -12.3203 2.00000 55 -11.7030 2.00000 56 -11.6485 2.00000 57 -11.5728 2.00000 58 -11.4669 2.00000 59 -11.4207 2.00000 60 -11.3947 2.00000 61 -11.2995 2.00000 62 -10.9370 2.00000 63 -10.8842 2.00000 64 -10.8447 2.00000 65 -10.6928 2.00000 66 -10.6367 2.00000 67 -10.5388 2.00000 68 -10.5337 2.00000 69 -10.3379 2.00000 70 -10.3132 2.00000 71 -10.2724 2.00000 72 -10.2106 2.00000 73 -10.1153 2.00000 74 -10.0484 2.00000 75 -9.9676 2.00000 76 -9.9186 2.00000 77 -9.9038 2.00000 78 -9.7352 2.00000 79 -9.7316 2.00000 80 -9.6991 2.00000 81 -9.5891 2.00000 82 -9.4657 2.00000 83 -9.4349 2.00000 84 -9.3648 2.00000 85 -9.2981 2.00000 86 -9.0942 2.00000 87 -8.7018 2.00000 88 -8.5770 2.00000 89 -8.5622 2.00000 90 -8.4237 2.00000 91 -8.4096 2.00000 92 -8.2690 2.00000 93 -8.2636 2.00000 94 -8.1961 2.00000 95 -8.0846 2.00000 96 -8.0621 2.00000 97 -7.9896 2.00000 98 -7.9382 2.00000 99 -7.8284 2.00000 100 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-4.3155 2.00000 151 -4.2213 2.00000 152 -4.1976 2.00000 153 -3.8636 2.00000 154 -3.7733 2.00000 155 -2.9845 2.00000 156 -2.9560 2.00000 157 -2.9350 2.00000 158 -2.8480 2.00000 159 -2.6197 2.00000 160 -2.6095 2.00000 161 -1.1061 0.00000 162 0.1892 0.00000 163 0.3636 0.00000 164 0.8015 0.00000 165 1.3878 0.00000 166 1.5180 0.00000 167 2.0316 0.00000 168 2.1250 0.00000 169 2.2557 0.00000 170 2.2633 0.00000 171 2.3717 0.00000 172 2.5232 0.00000 173 2.6566 0.00000 174 2.7575 0.00000 175 2.8981 0.00000 176 3.0011 0.00000 177 3.0850 0.00000 178 3.1245 0.00000 179 3.1694 0.00000 180 3.3098 0.00000 181 3.3461 0.00000 182 3.3893 0.00000 183 3.4604 0.00000 184 3.5814 0.00000 185 3.6223 0.00000 186 3.7864 0.00000 187 3.8316 0.00000 188 3.8959 0.00000 189 3.9379 0.00000 190 4.0189 0.00000 191 4.0340 0.00000 192 4.0969 0.00000 193 4.1764 0.00000 194 4.3078 0.00000 195 4.4157 0.00000 196 4.4332 0.00000 197 4.4733 0.00000 198 4.5821 0.00000 199 4.6512 0.00000 200 4.8503 0.00000 201 4.9355 0.00000 202 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288702 Edisp (eV): -5.42550 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 80453.28990 80890.87034-87507.33729 -477.84669 147.02313 590.99811 Hartree 85209.51020 85564.62093-79682.11519 -330.98603 77.10363 338.36873 E(xc) -1471.32497 -1470.90825 -1474.27673 -0.54028 0.14767 1.78601 Local ************************162828.98974 799.29806 -204.24846 -886.46839 n-local -841.71902 -836.43717 -859.14984 -2.74509 -2.50808 2.60914 augment 207.74466 208.54252 219.66496 0.39667 -1.42094 -2.52476 Kinetic 6078.57597 6081.32159 6265.59209 8.69431 -15.28923 -44.42824 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80364 -6.84560 -5.85794 0.15438 -0.12802 0.14982 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0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.307E-03 0.155E-04 -.361E-03 -.339E+02 0.184E+02 -.439E+01 0.403E+02 -.208E+02 0.156E+00 -.636E+01 0.231E+01 0.419E+01 -.469E-04 0.531E-04 -.171E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.307E-03 0.155E-04 -.361E-03 -.339E+02 0.184E+02 -.439E+01 0.403E+02 -.208E+02 0.156E+00 -.636E+01 0.231E+01 0.419E+01 -.469E-04 0.531E-04 -.171E-03 ----------------------------------------------------------------------------------------------- -.605E+02 -.787E+01 0.197E+03 0.313E-12 -.618E-12 -.816E-12 0.605E+02 0.783E+01 -.197E+03 0.125E-01 0.368E-01 0.186E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10908 9.67067 15.14617 -0.000284 -0.007679 -0.002562 3.50385 4.72038 15.14617 -0.000284 -0.007679 -0.002562 6.76499 9.21373 21.23549 -0.004964 -0.001452 0.004987 3.15975 4.26343 21.23549 -0.004964 -0.001452 0.004987 3.16962 8.26746 19.03658 0.005171 0.001145 -0.012512 4.15400 1.25705 12.81480 -0.019118 0.001082 0.006182 6.77486 3.31717 19.03658 0.005171 0.001145 -0.012512 0.54877 6.20735 12.81480 -0.019118 0.001082 0.006182 0.81053 2.52192 18.92104 -0.012725 0.009510 0.002109 6.64737 6.92163 12.18652 0.009002 -0.016282 0.000849 4.41576 7.47221 18.92104 -0.012725 0.009510 0.002109 3.04214 1.97133 12.18652 0.009002 -0.016282 0.000849 3.11886 8.77351 20.53042 -0.001782 0.008789 -0.002884 4.44742 -0.03632 12.19634 -0.006121 0.000184 0.002141 6.72410 3.82321 20.53042 -0.001782 0.008789 -0.002884 0.84218 4.91397 12.19634 -0.006121 0.000184 0.002141 3.15413 9.45481 18.20760 -0.000746 -0.013637 0.017524 3.73595 0.96017 14.29979 0.005420 0.001981 -0.013483 6.75936 4.50451 18.20760 -0.000746 -0.013637 0.017524 0.13071 5.91046 14.29979 0.005420 0.001981 -0.013483 2.00059 7.37575 18.83216 0.007870 0.003177 0.004557 5.36838 2.13233 12.88277 -0.003993 0.000112 -0.003373 5.60583 2.42545 18.83216 0.007870 0.003177 0.004557 1.76314 7.08263 12.88277 -0.003993 0.000112 -0.003373 1.00329 0.53179 16.79855 0.013349 0.012761 0.002917 5.76479 8.54694 13.98601 0.001774 0.006692 0.005668 4.60853 5.48209 16.79855 0.013349 0.012761 0.002917 2.15955 3.59664 13.98601 0.001774 0.006692 0.005668 1.75015 4.99292 16.24721 0.006177 0.026884 0.027740 5.04309 4.57394 13.89769 -0.034989 -0.007529 0.007285 5.35538 0.04262 16.24721 0.006177 0.026884 0.027740 1.43785 9.52424 13.89769 -0.034989 -0.007529 0.007285 0.58844 7.80699 16.00287 -0.011615 -0.002729 -0.012069 7.05042 1.90311 14.78456 -0.000811 -0.009086 0.006109 4.19367 2.85669 16.00287 -0.011615 -0.002729 -0.012069 3.44519 6.85341 14.78456 -0.000811 -0.009086 0.006109 1.10375 0.64239 20.73801 0.001274 0.016900 0.011927 1.04286 7.88938 21.99316 -0.001958 -0.013477 -0.003758 4.70899 5.59268 20.73801 0.001274 0.016900 0.011927 4.64810 2.93909 21.99316 -0.001958 -0.013477 -0.003758 1.58630 5.57401 20.65355 0.006776 0.008922 0.014027 1.64390 3.01979 21.99671 0.000749 -0.007316 -0.006919 5.19154 0.62372 20.65355 0.006776 0.008922 0.014027 5.24913 7.97009 21.99671 0.000749 -0.007316 -0.006919 3.02587 5.26017 23.13458 0.009945 -0.017771 0.002251 3.20679 3.44470 19.40900 0.001494 0.024993 0.048134 6.63111 0.30988 23.13458 0.009945 -0.017771 0.002251 6.81202 8.39500 19.40900 0.001494 0.024993 0.048134 1.12091 1.49530 16.74552 -0.011862 -0.007051 -0.006045 6.16577 7.89386 13.31703 0.003129 -0.009496 -0.008222 4.72614 6.44560 16.74552 -0.011862 -0.007051 -0.006045 2.56054 2.94356 13.31703 0.003129 -0.009496 -0.008222 1.82878 0.16237 17.17928 -0.007919 -0.007724 0.004867 5.21351 9.09064 13.32460 -0.010276 0.001723 -0.006220 5.43402 5.11266 17.17928 -0.007919 -0.007724 0.004867 1.60827 4.14035 13.32460 -0.010276 0.001723 -0.006220 1.07659 5.17830 15.52283 -0.004605 -0.005730 -0.018530 5.89718 5.07116 14.00726 0.020696 -0.001611 -0.006112 4.68182 0.22800 15.52283 -0.004605 -0.005730 -0.018530 2.29195 0.12087 14.00726 0.020696 -0.001611 -0.006112 1.70516 5.78058 16.81932 0.002560 -0.030423 -0.021575 5.19296 3.77282 13.32859 0.012056 -0.001980 0.000535 5.31040 0.83028 16.81932 0.002560 -0.030423 -0.021575 1.58773 8.72312 13.32859 0.012056 -0.001980 0.000535 1.54585 7.87053 15.79732 -0.001751 -0.001737 -0.000423 6.41601 1.99913 13.98889 -0.005206 0.004724 -0.011636 5.15108 2.92023 15.79732 -0.001751 -0.001737 -0.000423 2.81078 6.94943 13.98889 -0.005206 0.004724 -0.011636 0.29162 7.10283 15.32129 0.005908 0.004658 0.002781 0.65835 2.38757 14.50910 0.006165 -0.000449 -0.004010 3.89686 2.15253 15.32129 0.005908 0.004658 0.002781 4.26358 7.33786 14.50910 0.006165 -0.000449 -0.004010 0.96452 1.24363 19.93701 0.004688 -0.004485 -0.008534 0.97896 6.98739 21.57930 0.007336 0.014068 0.009164 4.56976 6.19392 19.93701 0.004688 -0.004485 -0.008534 4.58420 2.03709 21.57930 0.007336 0.014068 0.009164 1.91593 0.09512 20.54306 0.003600 -0.000879 -0.005610 1.88398 8.21528 21.56020 0.005623 0.004494 0.005466 5.52116 5.04541 20.54306 0.003600 -0.000879 -0.005610 5.48921 3.26499 21.56020 0.005623 0.004494 0.005466 0.76637 5.04191 20.46618 -0.001275 -0.001618 -0.004119 0.79635 3.30927 21.55624 -0.000266 0.004528 0.001389 4.37161 0.09162 20.46618 -0.001275 -0.001618 -0.004119 4.40158 8.25957 21.55624 -0.000266 0.004528 0.001389 1.75888 6.15985 19.84290 0.005785 0.000267 -0.003783 1.65882 2.06063 21.74551 0.002133 0.006006 0.010565 5.36412 1.20956 19.84290 0.005785 0.000267 -0.003783 5.26406 7.01092 21.74551 0.002133 0.006006 0.010565 2.50484 6.08495 23.12622 -0.009519 0.026914 0.002559 2.37119 3.17561 18.95386 -0.010718 -0.008706 -0.017459 6.11008 1.13465 23.12622 -0.009519 0.026914 0.002559 5.97642 8.12590 18.95386 -0.010718 -0.008706 -0.017459 6.19833 9.62408 23.78065 0.006739 0.000984 -0.004270 0.38505 8.10258 18.88675 0.007082 -0.012651 -0.017626 2.59309 4.67378 23.78065 0.006739 0.000984 -0.004270 3.99028 3.15229 18.88675 0.007082 -0.012651 -0.017626 ----------------------------------------------------------------------------------- total drift: 0.001459 0.001741 -0.005385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3618591598 eV energy without entropy= -505.3618591598 energy(sigma->0) = -505.36185916 d Force = 0.1657035E-04[ 0.160E-04, 0.172E-04] d Energy = 0.2137246E-04-0.480E-05 d Force = 0.4668646E+01[ 0.467E+01, 0.467E+01] d Ewald = 0.4668645E+01 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7028130E-03 (-0.9725248E-02) number of electron 320.0000013 magnetization augmentation part 24.3008317 magnetization free energy = -0.499937068672E+03 energy without entropy= -0.499937068672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1866851E-03 (-0.2147855E-03) number of electron 320.0000013 magnetization augmentation part 24.3008072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 0.8682 free energy = -0.499937255357E+03 energy without entropy= -0.499937255357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1117998E-04 (-0.4318538E-05) number of electron 320.0000013 magnetization augmentation part 24.3007859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 1.0393 1.7471 free energy = -0.499937244177E+03 energy without entropy= -0.499937244177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3281428E-05 (-0.4029813E-05) number of electron 320.0000013 magnetization augmentation part 24.3007859 magnetization free energy = -0.499937240896E+03 energy without entropy= -0.499937240896E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6582 2 -41.6582 3 -44.3689 4 -44.3689 5 -99.7801 6 -96.7147 7 -99.7801 8 -96.7147 9 -79.4931 10 -76.2023 11 -79.4931 12 -76.2023 13 -79.8783 14 -76.2252 15 -79.8783 16 -76.2252 17 -79.1325 18 -76.7615 19 -79.1325 20 -76.7615 21 -79.5028 22 -76.5247 23 -79.5028 24 -76.5247 25 -78.5612 26 -76.9523 27 -78.5612 28 -76.9523 29 -78.0644 30 -77.0114 31 -78.0644 32 -77.0114 33 -77.8414 34 -77.3726 35 -77.8414 36 -77.3726 37 -80.4455 38 -80.4228 39 -80.4455 40 -80.4228 41 -80.4984 42 -80.3449 43 -80.4984 44 -80.3449 45 -81.2385 46 -79.6213 47 -81.2385 48 -79.6213 49 -42.4863 50 -39.9227 51 -42.4863 52 -39.9227 53 -42.1937 54 -39.9316 55 -42.1937 56 -39.9316 57 -41.0989 58 -40.3645 59 -41.0989 60 -40.3645 61 -42.0870 62 -40.3235 63 -42.0870 64 -40.3235 65 -41.8021 66 -40.1897 67 -41.8021 68 -40.1897 69 -40.6507 70 -40.9321 71 -40.6507 72 -40.9321 73 -43.3587 74 -43.9166 75 -43.3587 76 -43.9166 77 -43.7810 78 -43.7889 79 -43.7810 80 -43.7889 81 -43.8990 82 -43.7579 83 -43.8990 84 -43.7579 85 -43.3177 86 -43.8229 87 -43.3177 88 -43.8229 89 -45.0173 90 -42.9572 91 -45.0173 92 -42.9572 93 -45.0548 94 -43.0096 95 -45.0548 96 -43.0096 E-fermi : -2.3358 XC(G=0): -4.2207 alpha+bet : -3.1374 Fermi energy: -2.3358030794 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2255 2.00000 2 -28.2068 2.00000 3 -25.9552 2.00000 4 -25.9408 2.00000 5 -25.4395 2.00000 6 -25.3522 2.00000 7 -25.2410 2.00000 8 -25.1764 2.00000 9 -25.1668 2.00000 10 -25.1593 2.00000 11 -25.1522 2.00000 12 -24.9252 2.00000 13 -24.8059 2.00000 14 -24.7584 2.00000 15 -24.3455 2.00000 16 -24.3396 2.00000 17 -24.0976 2.00000 18 -24.0661 2.00000 19 -24.0464 2.00000 20 -24.0347 2.00000 21 -23.8174 2.00000 22 -23.7218 2.00000 23 -23.2880 2.00000 24 -23.2690 2.00000 25 -22.8377 2.00000 26 -22.8185 2.00000 27 -22.5143 2.00000 28 -22.4786 2.00000 29 -22.0157 2.00000 30 -22.0012 2.00000 31 -21.7861 2.00000 32 -21.7278 2.00000 33 -21.6247 2.00000 34 -21.5708 2.00000 35 -21.1276 2.00000 36 -20.9532 2.00000 37 -20.9061 2.00000 38 -20.7941 2.00000 39 -20.7445 2.00000 40 -20.6881 2.00000 41 -14.5269 2.00000 42 -14.1622 2.00000 43 -13.7670 2.00000 44 -13.7303 2.00000 45 -13.5734 2.00000 46 -13.4769 2.00000 47 -13.2215 2.00000 48 -12.8876 2.00000 49 -12.6590 2.00000 50 -12.6431 2.00000 51 -12.6232 2.00000 52 -12.5006 2.00000 53 -12.3566 2.00000 54 -12.3208 2.00000 55 -11.7043 2.00000 56 -11.6501 2.00000 57 -11.5741 2.00000 58 -11.4681 2.00000 59 -11.4217 2.00000 60 -11.3952 2.00000 61 -11.2994 2.00000 62 -10.9379 2.00000 63 -10.8848 2.00000 64 -10.8454 2.00000 65 -10.6938 2.00000 66 -10.6375 2.00000 67 -10.5407 2.00000 68 -10.5351 2.00000 69 -10.3402 2.00000 70 -10.3138 2.00000 71 -10.2729 2.00000 72 -10.2125 2.00000 73 -10.1156 2.00000 74 -10.0488 2.00000 75 -9.9676 2.00000 76 -9.9182 2.00000 77 -9.9042 2.00000 78 -9.7352 2.00000 79 -9.7318 2.00000 80 -9.6984 2.00000 81 -9.5888 2.00000 82 -9.4674 2.00000 83 -9.4367 2.00000 84 -9.3652 2.00000 85 -9.2985 2.00000 86 -9.0933 2.00000 87 -8.7020 2.00000 88 -8.5760 2.00000 89 -8.5624 2.00000 90 -8.4233 2.00000 91 -8.4102 2.00000 92 -8.2701 2.00000 93 -8.2640 2.00000 94 -8.1966 2.00000 95 -8.0850 2.00000 96 -8.0628 2.00000 97 -7.9901 2.00000 98 -7.9387 2.00000 99 -7.8268 2.00000 100 -7.7921 2.00000 101 -7.7030 2.00000 102 -7.6807 2.00000 103 -7.6611 2.00000 104 -7.6527 2.00000 105 -7.6455 2.00000 106 -7.6069 2.00000 107 -7.5496 2.00000 108 -7.5356 2.00000 109 -7.4612 2.00000 110 -7.4558 2.00000 111 -7.4519 2.00000 112 -7.3839 2.00000 113 -7.3253 2.00000 114 -7.3071 2.00000 115 -7.2676 2.00000 116 -7.2369 2.00000 117 -7.2312 2.00000 118 -7.0710 2.00000 119 -7.0648 2.00000 120 -6.8426 2.00000 121 -6.7397 2.00000 122 -6.7126 2.00000 123 -6.5775 2.00000 124 -6.4764 2.00000 125 -6.4193 2.00000 126 -6.2807 2.00000 127 -6.1252 2.00000 128 -5.9893 2.00000 129 -5.9723 2.00000 130 -5.8813 2.00000 131 -5.8063 2.00000 132 -5.7181 2.00000 133 -5.5692 2.00000 134 -5.4747 2.00000 135 -5.3449 2.00000 136 -5.2509 2.00000 137 -5.2087 2.00000 138 -5.1339 2.00000 139 -5.0668 2.00000 140 -4.9022 2.00000 141 -4.8678 2.00000 142 -4.8016 2.00000 143 -4.7113 2.00000 144 -4.5966 2.00000 145 -4.5622 2.00000 146 -4.4471 2.00000 147 -4.4450 2.00000 148 -4.4213 2.00000 149 -4.4135 2.00000 150 -4.3143 2.00000 151 -4.2213 2.00000 152 -4.1967 2.00000 153 -3.8643 2.00000 154 -3.7738 2.00000 155 -2.9835 2.00000 156 -2.9551 2.00000 157 -2.9332 2.00000 158 -2.8465 2.00000 159 -2.6173 2.00000 160 -2.6072 2.00000 161 -1.1074 0.00000 162 0.1872 0.00000 163 0.3626 0.00000 164 0.8003 0.00000 165 1.3874 0.00000 166 1.5157 0.00000 167 2.0308 0.00000 168 2.1203 0.00000 169 2.2547 0.00000 170 2.2628 0.00000 171 2.3713 0.00000 172 2.5179 0.00000 173 2.6555 0.00000 174 2.7578 0.00000 175 2.8980 0.00000 176 3.0026 0.00000 177 3.0849 0.00000 178 3.1254 0.00000 179 3.1670 0.00000 180 3.3097 0.00000 181 3.3464 0.00000 182 3.3859 0.00000 183 3.4585 0.00000 184 3.5793 0.00000 185 3.6214 0.00000 186 3.7848 0.00000 187 3.8313 0.00000 188 3.8926 0.00000 189 3.9369 0.00000 190 4.0163 0.00000 191 4.0330 0.00000 192 4.0943 0.00000 193 4.1755 0.00000 194 4.3072 0.00000 195 4.4085 0.00000 196 4.4314 0.00000 197 4.4713 0.00000 198 4.5808 0.00000 199 4.6486 0.00000 200 4.8500 0.00000 201 4.9345 0.00000 202 5.0475 0.00000 203 5.0660 0.00000 204 5.1150 0.00000 205 5.1400 0.00000 206 5.2611 0.00000 207 5.3146 0.00000 208 5.3424 0.00000 209 5.4227 0.00000 210 5.4758 0.00000 211 5.5446 0.00000 212 5.5655 0.00000 213 5.5728 0.00000 214 5.6541 0.00000 215 5.7197 0.00000 216 5.7905 0.00000 217 5.8778 0.00000 218 5.8978 0.00000 219 5.9470 0.00000 220 5.9829 0.00000 221 6.0144 0.00000 222 6.0414 0.00000 223 6.1268 0.00000 224 6.1301 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2185 2.00000 2 -28.2091 2.00000 3 -25.9509 2.00000 4 -25.9437 2.00000 5 -25.4235 2.00000 6 -25.3819 2.00000 7 -25.2212 2.00000 8 -25.1850 2.00000 9 -25.1698 2.00000 10 -25.1577 2.00000 11 -25.1093 2.00000 12 -24.9931 2.00000 13 -24.7998 2.00000 14 -24.7764 2.00000 15 -24.4039 2.00000 16 -24.3921 2.00000 17 -24.1472 2.00000 18 -24.1314 2.00000 19 -23.9148 2.00000 20 -23.8916 2.00000 21 -23.7982 2.00000 22 -23.7297 2.00000 23 -23.2842 2.00000 24 -23.2745 2.00000 25 -22.8335 2.00000 26 -22.8239 2.00000 27 -22.5040 2.00000 28 -22.4862 2.00000 29 -22.0413 2.00000 30 -22.0326 2.00000 31 -21.7743 2.00000 32 -21.6921 2.00000 33 -21.6373 2.00000 34 -21.5621 2.00000 35 -21.0565 2.00000 36 -20.9706 2.00000 37 -20.8947 2.00000 38 -20.8339 2.00000 39 -20.7360 2.00000 40 -20.7118 2.00000 41 -14.5171 2.00000 42 -14.3581 2.00000 43 -13.7589 2.00000 44 -13.7387 2.00000 45 -13.5807 2.00000 46 -13.5204 2.00000 47 -13.0856 2.00000 48 -13.0230 2.00000 49 -12.8449 2.00000 50 -12.7868 2.00000 51 -12.5241 2.00000 52 -12.5115 2.00000 53 -12.2916 2.00000 54 -12.2112 2.00000 55 -11.6566 2.00000 56 -11.6565 2.00000 57 -11.4868 2.00000 58 -11.4254 2.00000 59 -11.3278 2.00000 60 -11.3125 2.00000 61 -11.2372 2.00000 62 -10.9482 2.00000 63 -10.9061 2.00000 64 -10.8870 2.00000 65 -10.6576 2.00000 66 -10.6416 2.00000 67 -10.5330 2.00000 68 -10.4576 2.00000 69 -10.3205 2.00000 70 -10.2525 2.00000 71 -10.2382 2.00000 72 -10.2220 2.00000 73 -10.0173 2.00000 74 -9.9872 2.00000 75 -9.9115 2.00000 76 -9.8972 2.00000 77 -9.8492 2.00000 78 -9.7893 2.00000 79 -9.7780 2.00000 80 -9.6629 2.00000 81 -9.6459 2.00000 82 -9.6379 2.00000 83 -9.4095 2.00000 84 -9.3285 2.00000 85 -9.3091 2.00000 86 -9.2271 2.00000 87 -8.6364 2.00000 88 -8.5484 2.00000 89 -8.4708 2.00000 90 -8.4629 2.00000 91 -8.3721 2.00000 92 -8.3560 2.00000 93 -8.2677 2.00000 94 -8.1041 2.00000 95 -8.0643 2.00000 96 -7.9996 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-0.003164 0.001763 5.26436 7.01135 21.74586 0.001639 -0.003830 0.007517 2.50548 6.08543 23.12671 0.001900 0.008378 0.002622 2.37131 3.17530 18.95411 0.001351 -0.002271 -0.006531 6.11071 1.13514 23.12671 0.001900 0.008378 0.002622 5.97654 8.12559 18.95411 0.001351 -0.002271 -0.006531 6.19870 9.62426 23.78121 0.006510 0.000694 -0.004263 0.38529 8.10262 18.88712 -0.004569 -0.006208 -0.005281 2.59347 4.67397 23.78121 0.006510 0.000694 -0.004263 3.99052 3.15232 18.88712 -0.004569 -0.006208 -0.005281 ----------------------------------------------------------------------------------- total drift: 0.003673 0.009112 0.007999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3621936483 eV energy without entropy= -505.3621936483 energy(sigma->0) = -505.36219365 d Force = 0.3160346E-03[ 0.201E-03, 0.431E-03] d Energy = 0.3344885E-03-0.185E-04 d Force = 0.1156418E+02[ 0.116E+02, 0.116E+02] d Ewald = 0.1156417E+02 0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000334 1 .order -0.000316 -0.000431 -0.000201 (g-gl).g = 0.133E-02 g.g = 0.159E-02 gl.gl = 0.202E-02 g(Force) = 0.159E-02 g(Stress)= 0.000E+00 ortho = 0.241E-03 gamma = 0.65809 trial = 0.24587 opt step = 0.46094 (harmonic = 0.46094) maximal distance =0.00192751 next E = -505.362263 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4757963E-03 (-0.7508737E-02) number of electron 320.0000013 magnetization augmentation part 24.3013195 magnetization free energy = -0.499937719973E+03 energy without entropy= -0.499937719973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1502112E-03 (-0.1717217E-03) number of electron 320.0000013 magnetization augmentation part 24.3012467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 0.8521 free energy = -0.499937870185E+03 energy without entropy= -0.499937870185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9771196E-05 (-0.3508689E-05) number of electron 320.0000013 magnetization augmentation part 24.3012467 magnetization free energy = -0.499937860413E+03 energy without entropy= -0.499937860413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6585 2 -41.6585 3 -44.3684 4 -44.3684 5 -99.7806 6 -96.7147 7 -99.7806 8 -96.7147 9 -79.4939 10 -76.2057 11 -79.4939 12 -76.2057 13 -79.8774 14 -76.2252 15 -79.8774 16 -76.2252 17 -79.1333 18 -76.7618 19 -79.1333 20 -76.7618 21 -79.5015 22 -76.5213 23 -79.5015 24 -76.5213 25 -78.5613 26 -76.9506 27 -78.5613 28 -76.9506 29 -78.0652 30 -77.0127 31 -78.0652 32 -77.0127 33 -77.8428 34 -77.3711 35 -77.8428 36 -77.3711 37 -80.4449 38 -80.4233 39 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-.386E+02 -.529E+02 0.249E+03 0.356E+01 0.523E+01 -.556E+01 -.972E-03 0.572E-04 -.123E-03 -.338E+02 0.184E+02 -.436E+01 0.401E+02 -.207E+02 0.160E+00 -.633E+01 0.230E+01 0.418E+01 -.756E-03 -.130E-03 -.227E-02 ----------------------------------------------------------------------------------------------- -.607E+02 -.769E+01 0.197E+03 0.448E-12 -.227E-12 0.329E-11 0.607E+02 0.763E+01 -.197E+03 0.161E-01 0.601E-01 0.726E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10855 9.67009 15.14546 -0.001281 -0.005478 -0.000948 3.50331 4.71979 15.14546 -0.001281 -0.005478 -0.000948 6.76508 9.21414 21.23622 -0.002302 0.001573 0.008028 3.15985 4.26385 21.23622 -0.002302 0.001573 0.008028 3.17009 8.26823 19.03671 -0.005522 -0.002819 0.008252 4.15293 1.25656 12.81428 0.020360 -0.025955 -0.010520 6.77532 3.31794 19.03671 -0.005522 -0.002819 0.008252 0.54769 6.20686 12.81428 0.020360 -0.025955 -0.010520 0.81030 2.52253 18.92118 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2.15917 3.59648 13.98521 0.008059 -0.004430 0.000286 1.74991 4.99261 16.24685 0.004728 0.008822 0.012728 5.04285 4.57300 13.89797 -0.013775 0.009603 0.012538 5.35515 0.04232 16.24685 0.004728 0.008822 0.012728 1.43762 9.52330 13.89797 -0.013775 0.009603 0.012538 0.58781 7.80634 16.00228 -0.009927 0.011920 0.004667 7.04987 1.90204 14.78332 -0.006902 -0.007637 0.000018 4.19305 2.85605 16.00228 -0.009927 0.011920 0.004667 3.44463 6.85233 14.78332 -0.006902 -0.007637 0.000018 1.10407 0.64304 20.73871 -0.002757 0.025109 -0.000083 1.04339 7.88989 21.99355 0.008013 0.015352 0.005658 4.70930 5.59334 20.73871 -0.002757 0.025109 -0.000083 4.64862 2.93960 21.99355 0.008013 0.015352 0.005658 1.58670 5.57462 20.65428 0.012868 0.019187 0.002621 1.64429 3.02014 21.99722 -0.002452 0.012394 -0.002126 5.19194 0.62432 20.65428 0.012868 0.019187 0.002621 5.24952 7.97043 21.99722 -0.002452 0.012394 -0.002126 3.02698 5.26001 23.13544 -0.012661 0.017449 0.001831 3.20698 3.44478 19.41093 0.000416 -0.001371 -0.001046 6.63222 0.30971 23.13544 -0.012661 0.017449 0.001831 6.81221 8.39508 19.41093 0.000416 -0.001371 -0.001046 1.12048 1.49525 16.74516 -0.005856 0.002552 -0.005078 6.16543 7.89318 13.31621 -0.002326 -0.000249 -0.001132 4.72571 6.44555 16.74516 -0.005856 0.002552 -0.005078 2.56019 2.94288 13.31621 -0.002326 -0.000249 -0.001132 1.82820 0.16174 17.17910 -0.001324 -0.003036 0.007239 5.21281 9.09005 13.32366 -0.011247 0.004451 -0.008696 5.43343 5.11203 17.17910 -0.001324 -0.003036 0.007239 1.60757 4.13975 13.32366 -0.011247 0.004451 -0.008696 1.07628 5.17751 15.52233 -0.001400 -0.004140 -0.013965 5.89739 5.07043 14.00721 0.005162 -0.006460 -0.005639 4.68151 0.22721 15.52233 -0.001400 -0.004140 -0.013965 2.29215 0.12014 14.00721 0.005162 -0.006460 -0.005639 1.70495 5.77977 16.81890 0.000422 -0.013766 -0.011097 5.19336 3.77284 13.32830 0.009021 -0.014515 -0.007066 5.31019 0.82948 16.81890 0.000422 -0.013766 -0.011097 1.58812 8.72313 13.32830 0.009021 -0.014515 -0.007066 1.54511 7.87022 15.79696 0.004234 -0.001325 -0.001579 6.41541 1.99828 13.98727 -0.002610 0.003132 -0.006139 5.15035 2.91993 15.79696 0.004234 -0.001325 -0.001579 2.81017 6.94857 13.98727 -0.002610 0.003132 -0.006139 0.29154 7.10262 15.32121 -0.001548 -0.007864 -0.010266 0.65777 2.38648 14.50789 0.007389 0.000062 -0.003637 3.89678 2.15233 15.32121 -0.001548 -0.007864 -0.010266 4.26300 7.33677 14.50789 0.007389 0.000062 -0.003637 0.96470 1.24437 19.93738 0.005214 -0.011293 0.001764 0.97967 6.98850 21.58014 0.004676 -0.011395 -0.002663 4.56993 6.19467 19.93738 0.005214 -0.011293 0.001764 4.58490 2.03821 21.58014 0.004676 -0.011395 -0.002663 1.91616 0.09591 20.54333 0.005337 -0.002979 -0.004973 1.88466 8.21613 21.56069 -0.001242 0.001803 0.007438 5.52140 5.04620 20.54333 0.005337 -0.002979 -0.004973 5.48990 3.26583 21.56069 -0.001242 0.001803 0.007438 0.76679 5.04269 20.46691 -0.005640 -0.004985 -0.004381 0.79674 3.30992 21.55688 0.000875 0.002534 0.001187 4.37202 0.09239 20.46691 -0.005640 -0.004985 -0.004381 4.40198 8.26022 21.55688 0.000875 0.002534 0.001187 1.75895 6.16068 19.84326 0.005974 -0.005910 0.006779 1.65938 2.06143 21.74617 0.001350 -0.011704 0.005303 5.36419 1.21038 19.84326 0.005974 -0.005910 0.006779 5.26462 7.01172 21.74617 0.001350 -0.011704 0.005303 2.50603 6.08586 23.12714 0.011954 -0.007870 0.002739 2.37141 3.17503 18.95433 0.011874 0.003677 0.003276 6.11127 1.13556 23.12714 0.011954 -0.007870 0.002739 5.97665 8.12532 18.95433 0.011874 0.003677 0.003276 6.19903 9.62442 23.78170 0.006618 0.000877 -0.004665 0.38550 8.10265 18.88745 -0.014556 -0.000352 0.005744 2.59379 4.67413 23.78170 0.006618 0.000877 -0.004665 3.99073 3.15236 18.88745 -0.014556 -0.000352 0.005744 ----------------------------------------------------------------------------------- total drift: -0.001773 -0.001213 -0.005340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3623386263 eV energy without entropy= -505.3623386263 energy(sigma->0) = -505.36233863 d Force = 0.1236639E-03[ 0.714E-04, 0.176E-03] d Energy = 0.1449780E-03-0.213E-04 d Force = 0.1011507E+02[ 0.101E+02, 0.101E+02] d Ewald = 0.1011507E+02 0.123E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2824263E-03 (-0.2971040E-01) number of electron 320.0000011 magnetization augmentation part 24.3021972 magnetization free energy = -0.499938152611E+03 energy without entropy= -0.499938152611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5635720E-03 (-0.6501134E-03) number of electron 320.0000011 magnetization augmentation part 24.3021267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 0.8749 free energy = -0.499938716183E+03 energy without entropy= -0.499938716183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3499721E-04 (-0.1339970E-04) number of electron 320.0000011 magnetization augmentation part 24.3020551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 1.0348 1.7797 free energy = -0.499938681186E+03 energy without entropy= -0.499938681186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1103560E-04 (-0.1260594E-04) number of electron 320.0000011 magnetization augmentation part 24.3019947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 2.2427 0.9657 0.9657 free energy = -0.499938670150E+03 energy without entropy= -0.499938670150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7944982E-06 (-0.2813148E-05) number of electron 320.0000011 magnetization augmentation part 24.3019947 magnetization free energy = -0.499938669356E+03 energy without entropy= -0.499938669356E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6605 2 -41.6605 3 -44.3663 4 -44.3663 5 -99.7797 6 -96.7126 7 -99.7797 8 -96.7126 9 -79.4965 10 -76.2068 11 -79.4965 12 -76.2068 13 -79.8750 14 -76.2179 15 -79.8750 16 -76.2179 17 -79.1345 18 -76.7654 19 -79.1345 20 -76.7654 21 -79.5022 22 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-0.000590 0.009560 5.52162 5.04694 20.54358 0.007121 -0.004788 -0.004113 5.49054 3.26662 21.56116 -0.007601 -0.000590 0.009560 0.76717 5.04341 20.46760 -0.009863 -0.008102 -0.004389 0.79711 3.31053 21.55747 0.001729 0.000768 0.001024 4.37241 0.09312 20.46760 -0.009863 -0.008102 -0.004389 4.40235 8.26083 21.55747 0.001729 0.000768 0.001024 1.75902 6.16145 19.84361 0.006008 -0.011986 0.017422 1.65991 2.06217 21.74680 0.000673 -0.029114 0.000312 5.36425 1.21115 19.84361 0.006008 -0.011986 0.017422 5.26514 7.01247 21.74680 0.000673 -0.029114 0.000312 2.50714 6.08671 23.12800 0.032265 -0.040366 0.003268 2.37162 3.17448 18.95477 0.033303 0.015059 0.023363 6.11238 1.13642 23.12800 0.032265 -0.040366 0.003268 5.97685 8.12478 18.95477 0.033303 0.015059 0.023363 6.19968 9.62475 23.78268 0.006559 0.000438 -0.004186 0.38592 8.10272 18.88811 -0.035023 0.010993 0.028423 2.59444 4.67445 23.78268 0.006559 0.000438 -0.004186 3.99115 3.15242 18.88811 -0.035023 0.010993 0.028423 ----------------------------------------------------------------------------------- total drift: -0.001292 0.002195 -0.006527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3621987205 eV energy without entropy= -505.3621987205 energy(sigma->0) = -505.36219872 d Force =-0.1380467E-03[-0.419E-03, 0.143E-03] d Energy =-0.1399058E-03 0.186E-05 d Force = 0.2022814E+02[ 0.202E+02, 0.202E+02] d Ewald = 0.2022814E+02-0.959E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8514745E-03 (-0.1666676E-01) number of electron 320.0000012 magnetization augmentation part 24.3013448 magnetization free energy = -0.499937818676E+03 energy without entropy= -0.499937818676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3263749E-03 (-0.3711396E-03) number of electron 320.0000012 magnetization augmentation part 24.3014795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 0.8453 free energy = -0.499938145051E+03 energy without entropy= -0.499938145051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2122481E-04 (-0.7204767E-05) number of electron 320.0000012 magnetization augmentation part 24.3014813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 1.0529 1.7112 free energy = -0.499938123826E+03 energy without entropy= -0.499938123826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5423768E-05 (-0.7224547E-05) number of electron 320.0000012 magnetization augmentation part 24.3014813 magnetization free energy = -0.499938118402E+03 energy without entropy= -0.499938118402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6604 2 -41.6604 3 -44.3672 4 -44.3672 5 -99.7808 6 -96.7141 7 -99.7808 8 -96.7141 9 -79.4946 10 -76.2069 11 -79.4946 12 -76.2069 13 -79.8770 14 -76.2245 15 -79.8770 16 -76.2245 17 -79.1341 18 -76.7621 19 -79.1341 20 -76.7621 21 -79.5012 22 -76.5191 23 -79.5012 24 -76.5191 25 -78.5634 26 -76.9503 27 -78.5634 28 -76.9503 29 -78.0677 30 -77.0144 31 -78.0677 32 -77.0144 33 -77.8456 34 -77.3720 35 -77.8456 36 -77.3720 37 -80.4442 38 -80.4230 39 -80.4442 40 -80.4230 41 -80.4971 42 -80.3465 43 -80.4971 44 -80.3465 45 -81.2393 46 -79.6221 47 -81.2393 48 -79.6221 49 -42.4912 50 -39.9208 51 -42.4912 52 -39.9208 53 -42.1977 54 -39.9295 55 -42.1977 56 -39.9295 57 -41.1023 58 -40.3637 59 -41.1023 60 -40.3637 61 -42.0941 62 -40.3281 63 -42.0941 64 -40.3281 65 -41.8071 66 -40.1875 67 -41.8071 68 -40.1875 69 -40.6603 70 -40.9336 71 -40.6603 72 -40.9336 73 -43.3560 74 -43.9214 75 -43.3560 76 -43.9214 77 -43.7799 78 -43.7871 79 -43.7799 80 -43.7871 81 -43.8979 82 -43.7581 83 -43.8979 84 -43.7581 85 -43.3145 86 -43.8267 87 -43.3145 88 -43.8267 89 -45.0101 90 -42.9517 91 -45.0101 92 -42.9517 93 -45.0549 94 -43.0035 95 -45.0549 96 -43.0035 E-fermi : -2.3370 XC(G=0): -4.2132 alpha+bet : -3.1374 Fermi energy: -2.3369571833 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2299 2.00000 2 -28.2113 2.00000 3 -25.9528 2.00000 4 -25.9384 2.00000 5 -25.4396 2.00000 6 -25.3520 2.00000 7 -25.2406 2.00000 8 -25.1774 2.00000 9 -25.1668 2.00000 10 -25.1597 2.00000 11 -25.1532 2.00000 12 -24.9250 2.00000 13 -24.8058 2.00000 14 -24.7587 2.00000 15 -24.3451 2.00000 16 -24.3389 2.00000 17 -24.0997 2.00000 18 -24.0685 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0.164E-03 ----------------------------------------------------------------------------------------------- -.608E+02 -.761E+01 0.197E+03 0.114E-11 -.590E-12 0.563E-11 0.607E+02 0.760E+01 -.197E+03 0.160E-01 0.361E-02 0.423E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10842 9.66995 15.14529 -0.001659 -0.004899 -0.001259 3.50319 4.71965 15.14529 -0.001659 -0.004899 -0.001259 6.76510 9.21424 21.23639 -0.001582 0.002574 0.009378 3.15987 4.26395 21.23639 -0.001582 0.002574 0.009378 3.17020 8.26841 19.03674 -0.008666 -0.003619 0.015588 4.15267 1.25644 12.81416 0.030792 -0.034133 -0.017775 6.77543 3.31812 19.03674 -0.008666 -0.003619 0.015588 0.54744 6.20674 12.81416 0.030792 -0.034133 -0.017775 0.81025 2.52267 18.92121 0.013353 -0.004317 -0.000471 6.64661 6.92024 12.18564 -0.021300 0.001476 -0.009875 4.41549 7.47297 18.92121 0.013353 -0.004317 -0.000471 3.04137 1.96995 12.18564 -0.021300 0.001476 -0.009875 3.11945 8.77480 20.53036 0.000875 0.008449 0.005587 4.44595 -0.03757 12.19564 -0.013614 0.013708 0.011674 6.72468 3.82450 20.53036 0.000875 0.008449 0.005587 0.84071 4.91273 12.19564 -0.013614 0.013708 0.011674 3.15452 9.45521 18.20825 0.000071 0.018290 -0.008939 3.73581 0.96006 14.29858 -0.004059 -0.004147 0.004855 6.75976 4.50492 18.20825 0.000071 0.018290 -0.008939 0.13057 5.91036 14.29858 -0.004059 -0.004147 0.004855 2.00111 7.37721 18.83283 -0.008078 -0.009064 0.001684 5.36761 2.13142 12.88081 -0.008813 -0.002119 -0.001282 5.60635 2.42692 18.83283 -0.008078 -0.009064 0.001684 1.76238 7.08172 12.88081 -0.008813 -0.002119 -0.001282 1.00316 0.53201 16.79850 -0.002892 -0.005918 -0.004133 5.76431 8.54674 13.98502 0.008859 -0.007437 -0.002342 4.60839 5.48231 16.79850 -0.002892 -0.005918 -0.004133 2.15908 3.59645 13.98502 0.008859 -0.007437 -0.002342 1.74986 4.99254 16.24676 0.003912 0.005012 0.009180 5.04280 4.57278 13.89804 -0.008487 0.013262 0.015264 5.35509 0.04224 16.24676 0.003912 0.005012 0.009180 1.43756 9.52308 13.89804 -0.008487 0.013262 0.015264 0.58766 7.80619 16.00215 -0.008413 0.015287 0.008231 7.04974 1.90178 14.78302 -0.007813 -0.008669 -0.003829 4.19290 2.85590 16.00215 -0.008413 0.015287 0.008231 3.44450 6.85208 14.78302 -0.007813 -0.008669 -0.003829 1.10414 0.64320 20.73888 -0.003132 0.028531 -0.001965 1.04351 7.89001 21.99364 0.010998 0.022966 0.009214 4.70938 5.59350 20.73888 -0.003132 0.028531 -0.001965 4.64875 2.93972 21.99364 0.010998 0.022966 0.009214 1.58679 5.57476 20.65445 0.014601 0.022581 0.000879 1.64438 3.02022 21.99734 -0.002117 0.018235 0.000882 5.19203 0.62447 20.65445 0.014601 0.022581 0.000879 5.24962 7.97051 21.99734 -0.002117 0.018235 0.000882 3.02725 5.25997 23.13564 -0.016204 0.026968 0.003331 3.20702 3.44480 19.41139 0.000315 -0.008481 -0.012070 6.63248 0.30967 23.13564 -0.016204 0.026968 0.003331 6.81226 8.39510 19.41139 0.000315 -0.008481 -0.012070 1.12038 1.49524 16.74507 -0.004559 0.004834 -0.004649 6.16535 7.89302 13.31602 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0.29153 7.10257 15.32119 -0.003566 -0.011141 -0.013797 0.65763 2.38622 14.50760 0.007468 -0.000075 -0.004141 3.89676 2.15228 15.32119 -0.003566 -0.011141 -0.013797 4.26286 7.33652 14.50760 0.007468 -0.000075 -0.004141 0.96474 1.24455 19.93747 0.005514 -0.012974 0.005050 0.97984 6.98877 21.58034 0.004321 -0.017667 -0.005491 4.56998 6.19484 19.93747 0.005514 -0.012974 0.005050 4.58507 2.03847 21.58034 0.004321 -0.017667 -0.005491 1.91622 0.09610 20.54340 0.006005 -0.003137 -0.004405 1.88483 8.21633 21.56081 -0.002943 0.001408 0.008395 5.52146 5.04639 20.54340 0.006005 -0.003137 -0.004405 5.49006 3.26603 21.56081 -0.002943 0.001408 0.008395 0.76688 5.04287 20.46709 -0.006799 -0.005589 -0.004021 0.79684 3.31008 21.55703 0.001224 0.002369 0.001409 4.37212 0.09258 20.46709 -0.006799 -0.005589 -0.004021 4.40207 8.26037 21.55703 0.001224 0.002369 0.001409 1.75897 6.16087 19.84335 0.006016 -0.007420 0.010197 1.65952 2.06162 21.74633 0.001333 -0.016203 0.004200 5.36420 1.21058 19.84335 0.006016 -0.007420 0.010197 5.26475 7.01191 21.74633 0.001333 -0.016203 0.004200 2.50631 6.08608 23.12736 0.017691 -0.016121 0.003230 2.37146 3.17489 18.95444 0.017632 0.006601 0.009146 6.11155 1.13578 23.12736 0.017691 -0.016121 0.003230 5.97670 8.12518 18.95444 0.017632 0.006601 0.009146 6.19919 9.62451 23.78195 0.007084 0.000988 -0.004132 0.38560 8.10267 18.88762 -0.019848 0.002610 0.012412 2.59396 4.67421 23.78195 0.007084 0.000988 -0.004132 3.99084 3.15237 18.88762 -0.019848 0.002610 0.012412 ----------------------------------------------------------------------------------- total drift: -0.003600 -0.009831 -0.016888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3623553235 eV energy without entropy= -505.3623553235 energy(sigma->0) = -505.36235532 d Force = 0.1164638E-03[-0.795E-04, 0.312E-03] d Energy = 0.1566030E-03-0.401E-04 d Force =-0.1508448E+02[-0.151E+02,-0.151E+02] d Ewald =-0.1508448E+02 0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6497107E-03 (-0.1229681E-01) number of electron 320.0000011 magnetization augmentation part 24.3013755 magnetization free energy = -0.499938773536E+03 energy without entropy= -0.499938773536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2463370E-03 (-0.2727236E-03) number of electron 320.0000011 magnetization augmentation part 24.3015009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9853 0.9853 free energy = -0.499939019873E+03 energy without entropy= -0.499939019873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1508676E-04 (-0.5027105E-05) number of electron 320.0000011 magnetization augmentation part 24.3013138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 1.0090 1.6782 free energy = -0.499939004787E+03 energy without entropy= -0.499939004787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2385190E-05 (-0.3498976E-05) number of electron 320.0000011 magnetization augmentation part 24.3013138 magnetization free energy = -0.499939002401E+03 energy without entropy= -0.499939002401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6587 2 -41.6587 3 -44.3671 4 -44.3671 5 -99.7790 6 -96.7139 7 -99.7790 8 -96.7139 9 -79.4937 10 -76.2007 11 -79.4937 12 -76.2007 13 -79.8767 14 -76.2251 15 -79.8767 16 -76.2251 17 -79.1313 18 -76.7642 19 -79.1313 20 -76.7642 21 -79.5018 22 -76.5220 23 -79.5018 24 -76.5220 25 -78.5616 26 -76.9510 27 -78.5616 28 -76.9510 29 -78.0669 30 -77.0142 31 -78.0669 32 -77.0142 33 -77.8451 34 -77.3725 35 -77.8451 36 -77.3725 37 -80.4435 38 -80.4222 39 -80.4435 40 -80.4222 41 -80.4963 42 -80.3458 43 -80.4963 44 -80.3458 45 -81.2390 46 -79.6212 47 -81.2390 48 -79.6212 49 -42.4897 50 -39.9190 51 -42.4897 52 -39.9190 53 -42.1962 54 -39.9272 55 -42.1962 56 -39.9272 57 -41.0993 58 -40.3614 59 -41.0993 60 -40.3614 61 -42.0995 62 -40.3252 63 -42.0995 64 -40.3252 65 -41.8051 66 -40.1850 67 -41.8051 68 -40.1850 69 -40.6603 70 -40.9311 71 -40.6603 72 -40.9311 73 -43.3572 74 -43.9201 75 -43.3572 76 -43.9201 77 -43.7764 78 -43.7880 79 -43.7764 80 -43.7880 81 -43.8938 82 -43.7594 83 -43.8938 84 -43.7594 85 -43.3152 86 -43.8253 87 -43.3152 88 -43.8253 89 -45.0123 90 -42.9499 91 -45.0123 92 -42.9499 93 -45.0550 94 -43.0021 95 -45.0550 96 -43.0021 E-fermi : -2.3343 XC(G=0): -4.2101 alpha+bet : -3.1374 Fermi energy: -2.3342725926 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2294 2.00000 2 -28.2108 2.00000 3 -25.9532 2.00000 4 -25.9388 2.00000 5 -25.4388 2.00000 6 -25.3511 2.00000 7 -25.2398 2.00000 8 -25.1786 2.00000 9 -25.1661 2.00000 10 -25.1590 2.00000 11 -25.1544 2.00000 12 -24.9240 2.00000 13 -24.8049 2.00000 14 -24.7578 2.00000 15 -24.3441 2.00000 16 -24.3376 2.00000 17 -24.0995 2.00000 18 -24.0679 2.00000 19 -24.0464 2.00000 20 -24.0349 2.00000 21 -23.8173 2.00000 22 -23.7218 2.00000 23 -23.2888 2.00000 24 -23.2699 2.00000 25 -22.8423 2.00000 26 -22.8232 2.00000 27 -22.5199 2.00000 28 -22.4845 2.00000 29 -22.0136 2.00000 30 -21.9995 2.00000 31 -21.7839 2.00000 32 -21.7284 2.00000 33 -21.6243 2.00000 34 -21.5687 2.00000 35 -21.1276 2.00000 36 -20.9528 2.00000 37 -20.9047 2.00000 38 -20.7933 2.00000 39 -20.7491 2.00000 40 -20.6921 2.00000 41 -14.5243 2.00000 42 -14.1600 2.00000 43 -13.7655 2.00000 44 -13.7290 2.00000 45 -13.5708 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288734 Edisp (eV): -5.42362 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 80410.65626 80848.70800-87462.62975 -477.77630 147.10436 590.17033 Hartree 85168.40829 85522.84981-79639.13262 -330.81740 77.08970 338.01258 E(xc) -1471.34392 -1470.92859 -1474.28925 -0.54008 0.14810 1.78501 Local ************************162741.53977 799.05023 -204.15850 -885.38820 n-local -841.64399 -836.43341 -859.11987 -2.75796 -2.56103 2.61062 augment 207.77342 208.55256 219.66179 0.39448 -1.43068 -2.52148 Kinetic 6078.86978 6081.45926 6265.39425 8.72904 -15.33431 -44.37562 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80438 -6.84704 -5.85779 0.15421 -0.12858 0.14927 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0.351E+02 0.476E+02 -.243E+03 -.387E+02 -.528E+02 0.249E+03 0.356E+01 0.523E+01 -.556E+01 -.431E-04 0.263E-05 0.182E-04 -.337E+02 0.184E+02 -.434E+01 0.400E+02 -.207E+02 0.141E+00 -.632E+01 0.229E+01 0.418E+01 -.393E-03 0.246E-03 0.222E-03 0.351E+02 0.476E+02 -.243E+03 -.387E+02 -.528E+02 0.249E+03 0.356E+01 0.523E+01 -.556E+01 -.431E-04 0.263E-05 0.182E-04 -.337E+02 0.184E+02 -.434E+01 0.400E+02 -.207E+02 0.141E+00 -.632E+01 0.229E+01 0.418E+01 -.393E-03 0.246E-03 0.222E-03 ----------------------------------------------------------------------------------------------- -.608E+02 -.770E+01 0.197E+03 -.504E-12 0.345E-12 0.818E-12 0.608E+02 0.772E+01 -.197E+03 0.495E-03 -.121E-01 -.226E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10810 9.66956 15.14488 -0.002770 -0.003874 0.001700 3.50287 4.71927 15.14488 -0.002770 -0.003874 0.001700 6.76514 9.21451 21.23691 0.000596 0.004418 0.009240 3.15990 4.26421 21.23691 0.000596 0.004418 0.009240 3.17035 8.26880 19.03699 -0.006133 0.001585 0.008897 4.15243 1.25577 12.81366 0.008765 -0.001649 -0.016556 6.77559 3.31851 19.03699 -0.006133 0.001585 0.008897 0.54720 6.20606 12.81366 0.008765 -0.001649 -0.016556 0.81028 2.52296 18.92128 0.014854 -0.006566 -0.000250 6.64601 6.91963 12.18512 -0.007845 0.000524 0.000152 4.41552 7.47326 18.92128 0.014854 -0.006566 -0.000250 3.04077 1.96934 12.18512 -0.007845 0.000524 0.000152 3.11973 8.77548 20.53040 0.000032 0.005864 0.010011 4.44512 -0.03797 12.19546 -0.000261 -0.003715 0.004215 6.72496 3.82518 20.53040 0.000032 0.005864 0.010011 0.83989 4.91233 12.19546 -0.000261 -0.003715 0.004215 3.15470 9.45561 18.20844 -0.001565 0.015975 -0.010712 3.73570 0.95997 14.29809 -0.002639 -0.007462 0.013239 6.75994 4.50532 18.20844 -0.001565 0.015975 -0.010712 0.13046 5.91026 14.29809 -0.002639 -0.007462 0.013239 2.00125 7.37777 18.83315 -0.012890 -0.015031 -0.000223 5.36716 2.13098 12.87991 -0.002225 0.000362 0.005363 5.60649 2.42747 18.83315 -0.012890 -0.015031 -0.000223 1.76192 7.08128 12.87991 -0.002225 0.000362 0.005363 1.00306 0.53204 16.79843 -0.007575 -0.009751 -0.006824 5.76420 8.54656 13.98454 0.003663 -0.002629 -0.006337 4.60830 5.48234 16.79843 -0.007575 -0.009751 -0.006824 2.15897 3.59627 13.98454 0.003663 -0.002629 -0.006337 1.74977 4.99242 16.24667 -0.000352 -0.015038 -0.012815 5.04256 4.57241 13.89837 0.008940 0.006442 0.001987 5.35501 0.04213 16.24667 -0.000352 -0.015038 -0.012815 1.43733 9.52271 13.89837 0.008940 0.006442 0.001987 0.58721 7.80601 16.00192 -0.001641 0.016139 0.009437 7.04933 1.90108 14.78228 -0.002990 0.001111 -0.006825 4.19245 2.85572 16.00192 -0.001641 0.016139 0.009437 3.44410 6.85137 14.78228 -0.002990 0.001111 -0.006825 1.10428 0.64390 20.73925 0.004830 0.014916 -0.001829 1.04393 7.89057 21.99397 0.006412 0.017522 0.008606 4.70952 5.59420 20.73925 0.004830 0.014916 -0.001829 4.64917 2.94027 21.99397 0.006412 0.017522 0.008606 1.58719 5.57536 20.65487 0.001382 0.011516 -0.001173 1.64458 3.02063 21.99764 -0.001348 0.012564 0.000817 5.19242 0.62507 20.65487 0.001382 0.011516 -0.001173 5.24981 7.97092 21.99764 -0.001348 0.012564 0.000817 3.02768 5.26019 23.13615 -0.014006 0.019743 0.000457 3.20713 3.44475 19.41232 -0.001306 -0.013278 -0.025797 6.63291 0.30990 23.13615 -0.014006 0.019743 0.000457 6.81237 8.39504 19.41232 -0.001306 -0.013278 -0.025797 1.12008 1.49527 16.74481 -0.001919 0.004130 -0.003664 6.16511 7.89267 13.31556 -0.003409 0.001884 -0.000231 4.72532 6.44557 16.74481 -0.001919 0.004130 -0.003664 2.55988 2.94237 13.31556 -0.003409 0.001884 -0.000231 1.82773 0.16122 17.17904 0.001656 0.001468 0.008247 5.21210 9.08964 13.32279 -0.005726 -0.000191 -0.003651 5.43297 5.11151 17.17904 0.001656 0.001468 0.008247 1.60687 4.13935 13.32279 -0.005726 -0.000191 -0.003651 1.07602 5.17683 15.52177 0.004874 -0.003387 -0.005426 5.89756 5.06976 14.00711 -0.006586 -0.008013 -0.003995 4.68125 0.22654 15.52177 0.004874 -0.003387 -0.005426 2.29233 0.11946 14.00711 -0.006586 -0.008013 -0.003995 1.70478 5.77901 16.81847 -0.002259 0.009671 0.004676 5.19377 3.77264 13.32795 0.001601 -0.009723 -0.002090 5.31002 0.82872 16.81847 -0.002259 0.009671 0.004676 1.58853 8.72294 13.32795 0.001601 -0.009723 -0.002090 1.54459 7.86997 15.79665 0.001169 -0.000795 -0.000445 6.41490 1.99763 13.98592 0.000190 0.001173 -0.001067 5.14983 2.91967 15.79665 0.001169 -0.000795 -0.000445 2.80966 6.94792 13.98592 0.000190 0.001173 -0.001067 0.29144 7.10232 15.32098 -0.005781 -0.011831 -0.014846 0.65739 2.38561 14.50688 0.000873 -0.004313 -0.001138 3.89667 2.15203 15.32098 -0.005781 -0.011831 -0.014846 4.26263 7.33591 14.50688 0.000873 -0.004313 -0.001138 0.96491 1.24481 19.93774 0.003648 -0.009005 0.000788 0.98028 6.98918 21.58074 0.004470 -0.014637 -0.004614 4.57014 6.19511 19.93774 0.003648 -0.009005 0.000788 4.58551 2.03889 21.58074 0.004470 -0.014637 -0.004614 1.91642 0.09650 20.54349 -0.001857 0.001344 -0.001866 1.88517 8.21682 21.56119 -0.000806 0.002518 0.006565 5.52166 5.04680 20.54349 -0.001857 0.001344 -0.001866 5.49041 3.26653 21.56119 -0.000806 0.002518 0.006565 0.76704 5.04324 20.46745 0.002583 0.000094 -0.001672 0.79707 3.31047 21.55740 -0.000883 0.001778 -0.000198 4.37227 0.09294 20.46745 0.002583 0.000094 -0.001672 4.40231 8.26077 21.55740 -0.000883 0.001778 -0.000198 1.75908 6.16125 19.84368 0.007413 -0.005573 0.007784 1.65985 2.06187 21.74675 -0.000251 -0.011908 0.003744 5.36431 1.21095 19.84368 0.007413 -0.005573 0.007784 5.26508 7.01217 21.74675 -0.000251 -0.011908 0.003744 2.50719 6.08640 23.12792 0.012715 -0.010778 0.003676 2.37180 3.17464 18.95482 0.018774 0.009514 0.013321 6.11242 1.13610 23.12792 0.012715 -0.010778 0.003676 5.97703 8.12494 18.95482 0.018774 0.009514 0.013321 6.19966 9.62471 23.78249 0.006131 0.002107 -0.004683 0.38562 8.10274 18.88816 -0.020547 0.004786 0.016006 2.59443 4.67442 23.78249 0.006131 0.002107 -0.004683 3.99086 3.15244 18.88816 -0.020547 0.004786 0.016006 ----------------------------------------------------------------------------------- total drift: 0.012314 0.000105 0.002210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3626265592 eV energy without entropy= -505.3626265592 energy(sigma->0) = -505.36262656 d Force = 0.2771745E-03[ 0.139E-03, 0.415E-03] d Energy = 0.2712357E-03 0.594E-05 d Force = 0.1326558E+02[ 0.133E+02, 0.133E+02] d Ewald = 0.1326558E+02 0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000271 1 .order -0.000277 -0.000415 -0.000139 (g-gl).g = 0.168E-02 g.g = 0.144E-02 gl.gl = 0.159E-02 g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho = 0.248E-03 gamma = 1.05539 trial = 0.24419 opt step = 0.36729 (harmonic = 0.36729) maximal distance =0.00140709 next E = -505.362668 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3217746E-03 (-0.3153244E-02) number of electron 320.0000011 magnetization augmentation part 24.3013078 magnetization free energy = -0.499939326561E+03 energy without entropy= -0.499939326561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.6408914E-04 (-0.7225357E-04) number of electron 320.0000011 magnetization augmentation part 24.3013576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 0.9841 free energy = -0.499939390650E+03 energy without entropy= -0.499939390650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4349451E-05 (-0.1544336E-05) number of electron 320.0000011 magnetization augmentation part 24.3013576 magnetization free energy = -0.499939386301E+03 energy without entropy= -0.499939386301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6580 2 -41.6580 3 -44.3669 4 -44.3669 5 -99.7784 6 -96.7142 7 -99.7784 8 -96.7142 9 -79.4925 10 -76.2003 11 -79.4925 12 -76.2003 13 -79.8770 14 -76.2289 15 -79.8770 16 -76.2289 17 -79.1302 18 -76.7634 19 -79.1302 20 -76.7634 21 -79.5006 22 -76.5210 23 -79.5006 24 -76.5210 25 -78.5605 26 -76.9498 27 -78.5605 28 -76.9498 29 -78.0662 30 -77.0143 31 -78.0662 32 -77.0143 33 -77.8445 34 -77.3711 35 -77.8445 36 -77.3711 37 -80.4432 38 -80.4222 39 -80.4432 40 -80.4222 41 -80.4962 42 -80.3465 43 -80.4962 44 -80.3465 45 -81.2393 46 -79.6215 47 -81.2393 48 -79.6215 49 -42.4890 50 -39.9181 51 -42.4890 52 -39.9181 53 -42.1953 54 -39.9259 55 -42.1953 56 -39.9259 57 -41.0977 58 -40.3600 59 -41.0977 60 -40.3600 61 -42.1022 62 -40.3237 63 -42.1022 64 -40.3237 65 -41.8038 66 -40.1839 67 -41.8038 68 -40.1839 69 -40.6605 70 -40.9293 71 -40.6605 72 -40.9293 73 -43.3578 74 -43.9188 75 -43.3578 76 -43.9188 77 -43.7743 78 -43.7887 79 -43.7743 80 -43.7887 81 -43.8911 82 -43.7599 83 -43.8911 84 -43.7599 85 -43.3155 86 -43.8243 87 -43.3155 88 -43.8243 89 -45.0134 90 -42.9487 91 -45.0134 92 -42.9487 93 -45.0552 94 -43.0011 95 -45.0552 96 -43.0011 E-fermi : -2.3328 XC(G=0): -4.2091 alpha+bet : -3.1374 Fermi energy: -2.3327523838 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2290 2.00000 2 -28.2104 2.00000 3 -25.9537 2.00000 4 -25.9393 2.00000 5 -25.4385 2.00000 6 -25.3507 2.00000 7 -25.2395 2.00000 8 -25.1796 2.00000 9 -25.1658 2.00000 10 -25.1587 2.00000 11 -25.1555 2.00000 12 -24.9236 2.00000 13 -24.8046 2.00000 14 -24.7575 2.00000 15 -24.3436 2.00000 16 -24.3371 2.00000 17 -24.0988 2.00000 18 -24.0672 2.00000 19 -24.0457 2.00000 20 -24.0340 2.00000 21 -23.8172 2.00000 22 -23.7219 2.00000 23 -23.2876 2.00000 24 -23.2686 2.00000 25 -22.8422 2.00000 26 -22.8231 2.00000 27 -22.5195 2.00000 28 -22.4841 2.00000 29 -22.0124 2.00000 30 -21.9980 2.00000 31 -21.7830 2.00000 32 -21.7276 2.00000 33 -21.6234 2.00000 34 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2.00000 85 -9.2970 2.00000 86 -9.0907 2.00000 87 -8.7025 2.00000 88 -8.5764 2.00000 89 -8.5605 2.00000 90 -8.4203 2.00000 91 -8.4099 2.00000 92 -8.2704 2.00000 93 -8.2633 2.00000 94 -8.1964 2.00000 95 -8.0850 2.00000 96 -8.0627 2.00000 97 -7.9897 2.00000 98 -7.9387 2.00000 99 -7.8271 2.00000 100 -7.7925 2.00000 101 -7.7021 2.00000 102 -7.6800 2.00000 103 -7.6606 2.00000 104 -7.6528 2.00000 105 -7.6455 2.00000 106 -7.6068 2.00000 107 -7.5489 2.00000 108 -7.5357 2.00000 109 -7.4601 2.00000 110 -7.4553 2.00000 111 -7.4522 2.00000 112 -7.3860 2.00000 113 -7.3234 2.00000 114 -7.3051 2.00000 115 -7.2680 2.00000 116 -7.2366 2.00000 117 -7.2321 2.00000 118 -7.0742 2.00000 119 -7.0675 2.00000 120 -6.8471 2.00000 121 -6.7404 2.00000 122 -6.7151 2.00000 123 -6.5781 2.00000 124 -6.4761 2.00000 125 -6.4187 2.00000 126 -6.2814 2.00000 127 -6.1238 2.00000 128 -5.9875 2.00000 129 -5.9707 2.00000 130 -5.8797 2.00000 131 -5.8047 2.00000 132 -5.7164 2.00000 133 -5.5698 2.00000 134 -5.4751 2.00000 135 -5.3465 2.00000 136 -5.2510 2.00000 137 -5.2101 2.00000 138 -5.1348 2.00000 139 -5.0681 2.00000 140 -4.9032 2.00000 141 -4.8692 2.00000 142 -4.8033 2.00000 143 -4.7120 2.00000 144 -4.5970 2.00000 145 -4.5626 2.00000 146 -4.4478 2.00000 147 -4.4456 2.00000 148 -4.4212 2.00000 149 -4.4132 2.00000 150 -4.3154 2.00000 151 -4.2205 2.00000 152 -4.1955 2.00000 153 -3.8658 2.00000 154 -3.7745 2.00000 155 -2.9832 2.00000 156 -2.9540 2.00000 157 -2.9332 2.00000 158 -2.8465 2.00000 159 -2.6166 2.00000 160 -2.6061 2.00000 161 -1.1076 0.00000 162 0.1861 0.00000 163 0.3639 0.00000 164 0.8002 0.00000 165 1.3876 0.00000 166 1.5179 0.00000 167 2.0330 0.00000 168 2.1232 0.00000 169 2.2553 0.00000 170 2.2631 0.00000 171 2.3723 0.00000 172 2.5242 0.00000 173 2.6567 0.00000 174 2.7620 0.00000 175 2.9017 0.00000 176 3.0076 0.00000 177 3.0925 0.00000 178 3.1297 0.00000 179 3.1724 0.00000 180 3.3140 0.00000 181 3.3485 0.00000 182 3.4009 0.00000 183 3.4591 0.00000 184 3.5837 0.00000 185 3.6280 0.00000 186 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----------------------------------------------------------------------------------- 7.10794 9.66937 15.14467 -0.003010 -0.003241 0.003279 3.50271 4.71908 15.14467 -0.003010 -0.003241 0.003279 6.76516 9.21464 21.23717 0.001812 0.005231 0.009058 3.15992 4.26434 21.23717 0.001812 0.005231 0.009058 3.17043 8.26900 19.03712 -0.005135 0.003402 0.005392 4.15231 1.25543 12.81341 -0.001330 0.014853 -0.014806 6.77567 3.31870 19.03712 -0.005135 0.003402 0.005392 0.54708 6.20572 12.81341 -0.001330 0.014853 -0.014806 0.81030 2.52311 18.92132 0.015448 -0.006162 0.000157 6.64571 6.91933 12.18486 -0.004575 -0.004235 0.001448 4.41554 7.47340 18.92132 0.015448 -0.006162 0.000157 3.04047 1.96903 12.18486 -0.004575 -0.004235 0.001448 3.11986 8.77582 20.53041 0.000688 0.007149 0.012436 4.44471 -0.03817 12.19537 0.000593 -0.013694 -0.000319 6.72510 3.82553 20.53041 0.000688 0.007149 0.012436 0.83947 4.91213 12.19537 0.000593 -0.013694 -0.000319 3.15479 9.45581 18.20853 -0.001357 0.016117 -0.010202 3.73564 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-0.001100 0.98050 6.98939 21.58095 0.004788 -0.013267 -0.004092 4.57022 6.19524 19.93788 0.002899 -0.006999 -0.001100 4.58574 2.03910 21.58095 0.004788 -0.013267 -0.004092 1.91653 0.09671 20.54354 -0.005455 0.003606 -0.000423 1.88535 8.21707 21.56138 0.000111 0.003027 0.006014 5.52176 5.04700 20.54354 -0.005455 0.003606 -0.000423 5.49059 3.26677 21.56138 0.000111 0.003027 0.006014 0.76711 5.04342 20.46764 0.007296 0.002871 -0.000300 0.79719 3.31067 21.55759 -0.001470 0.001571 -0.000717 4.37235 0.09313 20.46764 0.007296 0.002871 -0.000300 4.40243 8.26096 21.55759 -0.001470 0.001571 -0.000717 1.75913 6.16144 19.84384 0.008450 -0.004585 0.006927 1.66001 2.06200 21.74697 -0.000740 -0.009646 0.003708 5.36437 1.21114 19.84384 0.008450 -0.004585 0.006927 5.26525 7.01230 21.74697 -0.000740 -0.009646 0.003708 2.50763 6.08656 23.12820 0.010583 -0.008276 0.004032 2.37196 3.17452 18.95501 0.019454 0.010977 0.015781 6.11286 1.13626 23.12820 0.010583 -0.008276 0.004032 5.97720 8.12481 18.95501 0.019454 0.010977 0.015781 6.19990 9.62481 23.78276 0.006051 0.002776 -0.004935 0.38563 8.10278 18.88843 -0.020582 0.005876 0.018228 2.59467 4.67452 23.78276 0.006051 0.002776 -0.004935 3.99086 3.15248 18.88843 -0.020582 0.005876 0.018228 ----------------------------------------------------------------------------------- total drift: 0.002420 0.008141 0.002156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3627016023 eV energy without entropy= -505.3627016023 energy(sigma->0) = -505.36270160 d Force = 0.6307437E-04[ 0.560E-04, 0.701E-04] d Energy = 0.7504307E-04-0.120E-04 d Force = 0.6686621E+01[ 0.669E+01, 0.669E+01] d Ewald = 0.6686621E+01-0.333E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4135518E-03 (-0.1244274E-01) number of electron 320.0000010 magnetization augmentation part 24.3011999 magnetization free energy = -0.499939804202E+03 energy without entropy= -0.499939804202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2418867E-03 (-0.2749571E-03) number of electron 320.0000010 magnetization augmentation part 24.3013384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 0.9996 free energy = -0.499940046089E+03 energy without entropy= -0.499940046089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1449406E-04 (-0.5661386E-05) number of electron 320.0000010 magnetization augmentation part 24.3011220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 0.9948 1.6784 free energy = -0.499940031595E+03 energy without entropy= -0.499940031595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1605360E-05 (-0.3901213E-05) number of electron 320.0000010 magnetization augmentation part 24.3011220 magnetization free energy = -0.499940029989E+03 energy without entropy= -0.499940029989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6564 2 -41.6564 3 -44.3663 4 -44.3663 5 -99.7767 6 -96.7141 7 -99.7767 8 -96.7141 9 -79.4912 10 -76.1952 11 -79.4912 12 -76.1952 13 -79.8766 14 -76.2312 15 -79.8766 16 -76.2312 17 -79.1273 18 -76.7646 19 -79.1273 20 -76.7646 21 -79.5002 22 -76.5226 23 -79.5002 24 -76.5226 25 -78.5587 26 -76.9497 27 -78.5587 28 -76.9497 29 -78.0657 30 -77.0144 31 -78.0657 32 -77.0144 33 -77.8443 34 -77.3713 35 -77.8443 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0.00000 211 5.5486 0.00000 212 5.5666 0.00000 213 5.5934 0.00000 214 5.6585 0.00000 215 5.7261 0.00000 216 5.7972 0.00000 217 5.8812 0.00000 218 5.9057 0.00000 219 5.9438 0.00000 220 5.9844 0.00000 221 6.0239 0.00000 222 6.0476 0.00000 223 6.1306 0.00000 224 6.1389 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2213 2.00000 2 -28.2120 2.00000 3 -25.9500 2.00000 4 -25.9429 2.00000 5 -25.4216 2.00000 6 -25.3797 2.00000 7 -25.2191 2.00000 8 -25.1832 2.00000 9 -25.1743 2.00000 10 -25.1622 2.00000 11 -25.1074 2.00000 12 -24.9906 2.00000 13 -24.7976 2.00000 14 -24.7745 2.00000 15 -24.4007 2.00000 16 -24.3885 2.00000 17 -24.1468 2.00000 18 -24.1308 2.00000 19 -23.9134 2.00000 20 -23.8900 2.00000 21 -23.7979 2.00000 22 -23.7296 2.00000 23 -23.2816 2.00000 24 -23.2720 2.00000 25 -22.8383 2.00000 26 -22.8288 2.00000 27 -22.5091 2.00000 28 -22.4915 2.00000 29 -22.0362 2.00000 30 -22.0276 2.00000 31 -21.7720 2.00000 32 -21.6899 2.00000 33 -21.6342 2.00000 34 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0.008906 0.002404 4.40267 8.26136 21.55796 -0.003498 0.001341 -0.002086 1.75924 6.16181 19.84417 0.009981 -0.002396 0.004867 1.66035 2.06226 21.74739 -0.002210 -0.005121 0.003447 5.36448 1.21152 19.84417 0.009981 -0.002396 0.004867 5.26558 7.01256 21.74739 -0.002210 -0.005121 0.003447 2.50851 6.08688 23.12875 0.006024 -0.002615 0.004857 2.37230 3.17427 18.95538 0.020794 0.014020 0.020541 6.11374 1.13659 23.12875 0.006024 -0.002615 0.004857 5.97754 8.12456 18.95538 0.020794 0.014020 0.020541 6.20038 9.62502 23.78331 0.005589 0.004268 -0.005158 0.38565 8.10285 18.88897 -0.021239 0.008205 0.022467 2.59514 4.67473 23.78331 0.005589 0.004268 -0.005158 3.99088 3.15255 18.88897 -0.021239 0.008205 0.022467 ----------------------------------------------------------------------------------- total drift: 0.013077 0.000132 0.003739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3627276195 eV energy without entropy= -505.3627276195 energy(sigma->0) = -505.36272762 d Force = 0.2177436E-05[-0.108E-03, 0.112E-03] d Energy = 0.2601722E-04-0.238E-04 d Force = 0.1337283E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1337283E+02 0.554E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3518940E-03 (-0.2993017E-02) number of electron 320.0000010 magnetization augmentation part 24.3011552 magnetization free energy = -0.499939679701E+03 energy without entropy= -0.499939679701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6003829E-04 (-0.6615560E-04) number of electron 320.0000010 magnetization augmentation part 24.3011156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.499939739739E+03 energy without entropy= -0.499939739739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3488720E-05 (-0.1122724E-05) number of electron 320.0000010 magnetization augmentation part 24.3011156 magnetization free energy = -0.499939736250E+03 energy without entropy= -0.499939736250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6569 2 -41.6569 3 -44.3663 4 -44.3663 5 -99.7770 6 -96.7138 7 -99.7770 8 -96.7138 9 -79.4914 10 -76.1975 11 -79.4914 12 -76.1975 13 -79.8765 14 -76.2303 15 -79.8765 16 -76.2303 17 -79.1283 18 -76.7637 19 -79.1283 20 -76.7637 21 -79.4998 22 -76.5214 23 -79.4998 24 -76.5214 25 -78.5593 26 -76.9495 27 -78.5593 28 -76.9495 29 -78.0660 30 -77.0144 31 -78.0660 32 -77.0144 33 -77.8443 34 -77.3713 35 -77.8443 36 -77.3713 37 -80.4424 38 -80.4217 39 -80.4424 40 -80.4217 41 -80.4954 42 -80.3462 43 -80.4954 44 -80.3462 45 -81.2394 46 -79.6209 47 -81.2394 48 -79.6209 49 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-.206E+02 0.119E+00 -.632E+01 0.229E+01 0.418E+01 0.277E-03 -.136E-04 0.629E-03 ----------------------------------------------------------------------------------------------- -.608E+02 -.785E+01 0.197E+03 -.711E-13 -.394E-12 -.187E-11 0.609E+02 0.781E+01 -.197E+03 -.352E-01 0.401E-01 0.310E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10778 9.66917 15.14446 -0.003526 -0.002654 0.005108 3.50254 4.71888 15.14446 -0.003526 -0.002654 0.005108 6.76518 9.21477 21.23743 0.003160 0.006518 0.009200 3.15994 4.26448 21.23743 0.003160 0.006518 0.009200 3.17051 8.26920 19.03726 -0.003461 0.006847 0.001520 4.15219 1.25508 12.81316 -0.014828 0.032879 -0.014765 6.77575 3.31890 19.03726 -0.003461 0.006847 0.001520 0.54696 6.20537 12.81316 -0.014828 0.032879 -0.014765 0.81032 2.52326 18.92136 0.016437 -0.006370 0.000802 6.64540 6.91901 12.18460 -0.000043 -0.007744 0.003971 4.41555 7.47355 18.92136 0.016437 -0.006370 0.000802 3.04017 1.96872 12.18460 -0.000043 -0.007744 0.003971 3.12001 8.77617 20.53043 0.001224 0.007544 0.015054 4.44428 -0.03838 12.19528 0.004735 -0.026842 -0.006312 6.72524 3.82588 20.53043 0.001224 0.007544 0.015054 0.83905 4.91192 12.19528 0.004735 -0.026842 -0.006312 3.15488 9.45601 18.20863 -0.001582 0.015899 -0.010195 3.73558 0.95987 14.29759 -0.002089 -0.011667 0.015523 6.76012 4.50572 18.20863 -0.001582 0.015899 -0.010195 0.13035 5.91016 14.29759 -0.002089 -0.011667 0.015523 2.00140 7.37833 18.83348 -0.016182 -0.016546 0.000595 5.36670 2.13054 12.87899 0.001224 -0.001472 0.002618 5.60663 2.42804 18.83348 -0.016182 -0.016546 0.000595 1.76147 7.08083 12.87899 0.001224 -0.001472 0.002618 1.00296 0.53207 16.79836 -0.012685 -0.013037 -0.009498 5.76409 8.54638 13.98405 -0.003105 0.001165 -0.014207 4.60820 5.48237 16.79836 -0.012685 -0.013037 -0.009498 2.15886 3.59609 13.98405 -0.003105 0.001165 -0.014207 1.74969 4.99231 16.24658 -0.005200 -0.035244 -0.035496 5.04233 4.57204 13.89872 0.025546 -0.003673 -0.009110 5.35492 0.04201 16.24658 -0.005200 -0.035244 -0.035496 1.43709 9.52233 13.89872 0.025546 -0.003673 -0.009110 0.58676 7.80583 16.00168 0.004418 0.015729 0.008783 7.04892 1.90036 14.78153 0.000269 0.005978 -0.015758 4.19199 2.85554 16.00168 0.004418 0.015729 0.008783 3.44369 6.85066 14.78153 0.000269 0.005978 -0.015758 1.10442 0.64462 20.73963 0.014735 0.004509 0.001161 1.04436 7.89113 21.99430 0.003506 0.013000 0.009784 4.70966 5.59492 20.73963 0.014735 0.004509 0.001161 4.64960 2.94084 21.99430 0.003506 0.013000 0.009784 1.58759 5.57598 20.65529 -0.010865 0.002831 -0.000470 1.64477 3.02104 21.99794 0.000833 0.008448 0.003026 5.19282 0.62568 20.65529 -0.010865 0.002831 -0.000470 5.25001 7.97134 21.99794 0.000833 0.008448 0.003026 3.02812 5.26042 23.13668 -0.008710 0.013339 0.000953 3.20724 3.44469 19.41328 -0.002177 -0.019023 -0.035388 6.63335 0.31013 23.13668 -0.008710 0.013339 0.000953 6.81248 8.39499 19.41328 -0.002177 -0.019023 -0.035388 1.11979 1.49531 16.74454 0.000955 0.003523 -0.002282 6.16487 7.89230 13.31510 -0.003035 0.001912 -0.000634 4.72502 6.44560 16.74454 0.000955 0.003523 -0.002282 2.55964 2.94201 13.31510 -0.003035 0.001912 -0.000634 1.82740 0.16084 17.17903 0.003398 0.005008 0.008714 5.21156 9.08937 13.32213 0.001031 -0.006416 0.003119 5.43264 5.11113 17.17903 0.003398 0.005008 0.008714 1.60632 4.13907 13.32213 0.001031 -0.006416 0.003119 1.07583 5.17633 15.52133 0.010965 -0.003089 0.002788 5.89770 5.06925 14.00701 -0.014295 -0.008159 -0.001888 4.68107 0.22604 15.52133 0.010965 -0.003089 0.002788 2.29246 0.11895 14.00701 -0.014295 -0.008159 -0.001888 1.70466 5.77843 16.81813 -0.004228 0.029718 0.018395 5.19409 3.77243 13.32768 -0.005300 -0.001291 0.005663 5.30990 0.82814 16.81813 -0.004228 0.029718 0.018395 1.58886 8.72273 13.32768 -0.005300 -0.001291 0.005663 1.54424 7.86978 15.79642 -0.002974 -0.000315 0.001183 6.41453 1.99717 13.98494 0.003171 -0.000641 0.003561 5.14947 2.91949 15.79642 -0.002974 -0.000315 0.001183 2.80929 6.94746 13.98494 0.003171 -0.000641 0.003561 0.29135 7.10207 15.32077 -0.007813 -0.012175 -0.015534 0.65715 2.38499 14.50614 -0.005275 -0.008680 0.001211 3.89659 2.15178 15.32077 -0.007813 -0.012175 -0.015534 4.26239 7.33529 14.50614 -0.005275 -0.008680 0.001211 0.96507 1.24508 19.93802 0.002145 -0.004456 -0.003084 0.98073 6.98961 21.58115 0.005282 -0.011373 -0.003479 4.57031 6.19537 19.93802 0.002145 -0.004456 -0.003084 4.58597 2.03931 21.58115 0.005282 -0.011373 -0.003479 1.91663 0.09691 20.54359 -0.009260 0.006425 0.001239 1.88553 8.21732 21.56157 0.001564 0.004031 0.005407 5.52186 5.04721 20.54359 -0.009260 0.006425 0.001239 5.49076 3.26702 21.56157 0.001564 0.004031 0.005407 0.76719 5.04361 20.46783 0.012327 0.006212 0.001254 0.79731 3.31087 21.55778 -0.002456 0.001673 -0.001356 4.37242 0.09332 20.46783 0.012327 0.006212 0.001254 4.40255 8.26117 21.55778 -0.002456 0.001673 -0.001356 1.75919 6.16163 19.84401 0.009361 -0.003195 0.006000 1.66018 2.06214 21.74718 -0.001394 -0.007300 0.003576 5.36443 1.21133 19.84401 0.009361 -0.003195 0.006000 5.26542 7.01243 21.74718 -0.001394 -0.007300 0.003576 2.50808 6.08672 23.12848 0.008583 -0.005059 0.004710 2.37214 3.17439 18.95520 0.020264 0.012473 0.018514 6.11331 1.13643 23.12848 0.008583 -0.005059 0.004710 5.97737 8.12468 18.95520 0.020264 0.012473 0.018514 6.20014 9.62492 23.78304 0.006165 0.003696 -0.004716 0.38564 8.10281 18.88871 -0.020817 0.007060 0.020735 2.59491 4.67462 23.78304 0.006165 0.003696 -0.004716 3.99087 3.15252 18.88871 -0.020817 0.007060 0.020735 ----------------------------------------------------------------------------------- total drift: -0.000701 -0.003720 -0.005797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3627365871 eV energy without entropy= -505.3627365871 energy(sigma->0) = -505.36273659 d Force = 0.2089116E-04[-0.110E-04, 0.528E-04] d Energy = 0.8967567E-05 0.119E-04 d Force =-0.6553795E+01[-0.655E+01,-0.655E+01] d Ewald =-0.6553795E+01-0.131E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7310674E-03 (-0.1707892E-01) number of electron 320.0000009 magnetization augmentation part 24.3008438 magnetization free energy = -0.499940470806E+03 energy without entropy= -0.499940470806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3539517E-03 (-0.3959780E-03) number of electron 320.0000009 magnetization augmentation part 24.3014159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7939 0.7939 free energy = -0.499940824758E+03 energy without entropy= -0.499940824758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2054724E-04 (-0.6989122E-05) number of electron 320.0000009 magnetization augmentation part 24.3008988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 1.2074 1.2883 free energy = -0.499940804211E+03 energy without entropy= -0.499940804211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6377610E-05 (-0.6451140E-05) number of electron 320.0000009 magnetization augmentation part 24.3008988 magnetization free energy = -0.499940797833E+03 energy without entropy= -0.499940797833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6551 2 -41.6551 3 -44.3676 4 -44.3676 5 -99.7765 6 -96.7138 7 -99.7765 8 -96.7138 9 -79.4893 10 -76.1977 11 -79.4893 12 -76.1977 13 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80435 -6.84758 -5.85663 0.15447 -0.12851 0.14888 ------------------------------------------------------------------------------------- Total 5.44141 4.05120 -1.71913 -3.57499 0.67621 0.38597 in kB 4.69703 3.49700 -1.48396 -3.08594 0.58371 0.33317 external pressure = 2.24 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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-.458E-04 0.554E-04 0.368E+02 0.151E+02 -.872E+01 -.434E+02 -.172E+02 0.513E+01 0.660E+01 0.206E+01 0.356E+01 0.320E-03 0.334E-03 0.399E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.144E-03 -.979E-04 0.477E-05 -.338E+02 0.183E+02 -.429E+01 0.401E+02 -.206E+02 0.743E-01 -.633E+01 0.229E+01 0.419E+01 -.341E-03 0.306E-03 0.350E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.144E-03 -.979E-04 0.477E-05 -.338E+02 0.183E+02 -.429E+01 0.401E+02 -.206E+02 0.743E-01 -.633E+01 0.229E+01 0.419E+01 -.341E-03 0.306E-03 0.350E-03 ----------------------------------------------------------------------------------------------- -.610E+02 -.778E+01 0.197E+03 0.334E-12 0.295E-12 -.117E-11 0.610E+02 0.780E+01 -.197E+03 -.684E-02 -.916E-02 -.466E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10738 9.66871 15.14407 -0.002183 -0.002176 0.005118 3.50214 4.71842 15.14407 -0.002183 -0.002176 0.005118 6.76526 9.21515 21.23813 0.005543 0.006690 0.005675 3.16002 4.26486 21.23813 0.005543 0.006690 0.005675 3.17064 8.26972 19.03756 0.000725 0.003542 -0.008715 4.15173 1.25477 12.81241 -0.013425 0.015947 -0.003947 6.77587 3.31942 19.03756 0.000725 0.003542 -0.008715 0.54649 6.20507 12.81241 -0.013425 0.015947 -0.003947 0.81057 2.52349 18.92145 0.002912 0.000615 0.002274 6.64474 6.91824 12.18408 -0.001412 -0.000042 0.002006 4.41581 7.47379 18.92145 0.002912 0.000615 0.002274 3.03951 1.96794 12.18408 -0.001412 -0.000042 0.002006 3.12033 8.77702 20.53067 0.000669 0.003394 0.012595 4.44344 -0.03918 12.19500 0.007781 -0.015541 -0.004273 6.72556 3.82673 20.53067 0.000669 0.003394 0.012595 0.83820 4.91112 12.19500 0.007781 -0.015541 -0.004273 3.15506 9.45667 18.20870 -0.003021 0.004028 -0.003681 3.73543 0.95961 14.29726 0.000521 -0.006173 0.011592 6.76029 4.50637 18.20870 -0.003021 0.004028 -0.003681 0.13020 5.90990 14.29726 0.000521 -0.006173 0.011592 2.00133 7.37872 18.83385 -0.006526 -0.009866 0.001517 5.36622 2.13004 12.87803 0.004309 0.003039 0.003310 5.60657 2.42843 18.83385 -0.006526 -0.009866 0.001517 1.76099 7.08033 12.87803 0.004309 0.003039 0.003310 1.00269 0.53193 16.79816 -0.007732 -0.005665 -0.008037 5.76393 8.54620 13.98333 -0.003688 0.001319 -0.011790 4.60792 5.48223 16.79816 -0.007732 -0.005665 -0.008037 2.15869 3.59591 13.98333 -0.003688 0.001319 -0.011790 1.74952 4.99171 16.24600 -0.002809 -0.014007 -0.013073 5.04241 4.57158 13.89896 0.020276 -0.015180 -0.017728 5.35476 0.04142 16.24600 -0.002809 -0.014007 -0.013073 1.43718 9.52188 13.89896 0.020276 -0.015180 -0.017728 0.58632 7.80585 16.00155 0.002922 0.003673 -0.000668 7.04848 1.89966 14.78050 0.000496 0.007086 -0.011900 4.19155 2.85555 16.00155 0.002922 0.003673 -0.000668 3.44325 6.84996 14.78050 0.000496 0.007086 -0.011900 1.10477 0.64546 20.74005 0.013554 -0.004374 0.005046 1.04487 7.89192 21.99480 -0.002445 -0.005401 0.003796 4.71001 5.59575 20.74005 0.013554 -0.004374 0.005046 4.65011 2.94162 21.99480 -0.002445 -0.005401 0.003796 1.58788 5.57668 20.65575 -0.013337 -0.004114 0.004224 1.64500 3.02160 21.99831 0.002155 -0.004781 0.001584 5.19311 0.62639 20.65575 -0.013337 -0.004114 0.004224 5.25023 7.97190 21.99831 0.002155 -0.004781 0.001584 3.02847 5.26085 23.13726 0.005597 -0.006733 -0.002780 3.20734 3.44438 19.41384 -0.002348 -0.003013 -0.009478 6.63371 0.31055 23.13726 0.005597 -0.006733 -0.002780 6.81257 8.39467 19.41384 -0.002348 -0.003013 -0.009478 1.11947 1.49539 16.74423 0.001340 -0.007870 -0.000998 6.16457 7.89194 13.31460 -0.003347 0.002613 -0.000942 4.72471 6.44568 16.74423 0.001340 -0.007870 -0.000998 2.55933 2.94164 13.31460 -0.003347 0.002613 -0.000942 1.82709 0.16049 17.17914 -0.002051 0.009689 0.005386 5.21098 9.08899 13.32146 0.002527 -0.006842 0.003670 5.43233 5.11079 17.17914 -0.002051 0.009689 0.005386 1.60575 4.13869 13.32146 0.002527 -0.006842 0.003670 1.07578 5.17575 15.52089 0.006221 -0.000976 -0.001202 5.89765 5.06859 14.00688 -0.006462 -0.001004 0.000736 4.68101 0.22546 15.52089 0.006221 -0.000976 -0.001202 2.29241 0.11829 14.00688 -0.006462 -0.001004 0.000736 1.70447 5.77821 16.81801 -0.003707 0.007579 0.001401 5.19437 3.77219 13.32745 -0.009099 0.002872 0.009007 5.30971 0.82791 16.81801 -0.003707 0.007579 0.001401 1.58914 8.72249 13.32745 -0.009099 0.002872 0.009007 1.54382 7.86957 15.79619 -0.003257 0.000960 0.002225 6.41417 1.99667 13.98392 0.003356 -0.001050 0.003882 5.14905 2.91928 15.79619 -0.003257 0.000960 0.002225 2.80893 6.94696 13.98392 0.003356 -0.001050 0.003882 0.29115 7.10163 15.32034 -0.006477 -0.005472 -0.008805 0.65682 2.38420 14.50536 -0.005416 -0.008465 0.001097 3.89639 2.15134 15.32034 -0.006477 -0.005472 -0.008805 4.26205 7.33450 14.50536 -0.005416 -0.008465 0.001097 0.96528 1.24531 19.93828 0.000326 0.001080 -0.008228 0.98129 6.98991 21.58155 0.006324 0.004139 0.003187 4.57052 6.19561 19.93828 0.000326 0.001080 -0.008228 4.58653 2.03962 21.58155 0.006324 0.004139 0.003187 1.91673 0.09745 20.54372 -0.009250 0.006143 0.002372 1.88594 8.21792 21.56206 0.004991 0.006075 0.003120 5.52196 5.04774 20.54372 -0.009250 0.006143 0.002372 5.49117 3.26762 21.56206 0.004991 0.006075 0.003120 0.76752 5.04410 20.46824 0.013461 0.007079 0.001543 0.79754 3.31133 21.55817 -0.003647 0.001038 -0.002559 4.37276 0.09381 20.46824 0.013461 0.007079 0.001543 4.40278 8.26162 21.55817 -0.003647 0.001038 -0.002559 1.75944 6.16200 19.84445 0.010507 0.000786 0.000652 1.66053 2.06232 21.74770 -0.002907 0.005106 0.004880 5.36467 1.21170 19.84445 0.010507 0.000786 0.000652 5.26576 7.01262 21.74770 -0.002907 0.005106 0.004880 2.50916 6.08701 23.12916 -0.005104 0.013325 0.005549 2.37277 3.17428 18.95586 0.000341 0.006957 0.007715 6.11439 1.13671 23.12916 -0.005104 0.013325 0.005549 5.97801 8.12458 18.95586 0.000341 0.006957 0.007715 6.20075 9.62520 23.78357 0.003920 0.003908 -0.003616 0.38538 8.10298 18.88958 -0.001125 0.000060 0.007263 2.59551 4.67490 23.78357 0.003920 0.003908 -0.003616 3.99061 3.15269 18.88958 -0.001125 0.000060 0.007263 ----------------------------------------------------------------------------------- total drift: 0.013264 0.014751 0.012225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3630934702 eV energy without entropy= -505.3630934702 energy(sigma->0) = -505.36309347 d Force = 0.3237239E-03[ 0.170E-03, 0.478E-03] d Energy = 0.3568831E-03-0.332E-04 d Force = 0.1668054E+02[ 0.167E+02, 0.167E+02] d Ewald = 0.1668054E+02-0.952E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000357 1 .order -0.000324 -0.000478 -0.000170 (g-gl).g = 0.140E-02 g.g = 0.163E-02 gl.gl = 0.144E-02 g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.910E-04 gamma = 0.97199 trial = 0.27730 opt step = 0.42992 (harmonic = 0.42992) maximal distance =0.00167391 next E = -505.363107 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3806973E-03 (-0.5160647E-02) number of electron 320.0000008 magnetization augmentation part 24.3005248 magnetization free energy = -0.499941184908E+03 energy without entropy= -0.499941184908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1037763E-03 (-0.1198531E-03) number of electron 320.0000008 magnetization augmentation part 24.3008769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 0.8158 free energy = -0.499941288684E+03 energy without entropy= -0.499941288684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6517846E-05 (-0.2453658E-05) number of electron 320.0000008 magnetization augmentation part 24.3008769 magnetization free energy = -0.499941282167E+03 energy without entropy= -0.499941282167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6539 2 -41.6539 3 -44.3683 4 -44.3683 5 -99.7755 6 -96.7134 7 -99.7755 8 -96.7134 9 -79.4871 10 -76.2004 11 -79.4871 12 -76.2004 13 -79.8773 14 -76.2299 15 -79.8773 16 -76.2299 17 -79.1261 18 -76.7585 19 -79.1261 20 -76.7585 21 -79.4970 22 -76.5222 23 -79.4970 24 -76.5222 25 -78.5552 26 -76.9465 27 -78.5552 28 -76.9465 29 -78.0639 30 -77.0143 31 -78.0639 32 -77.0143 33 -77.8400 34 -77.3691 35 -77.8400 36 -77.3691 37 -80.4433 38 -80.4210 39 -80.4433 40 -80.4210 41 -80.4968 42 -80.3470 43 -80.4968 44 -80.3470 45 -81.2417 46 -79.6236 47 -81.2417 48 -79.6236 49 -42.4800 50 -39.9170 51 -42.4800 52 -39.9170 53 -42.1875 54 -39.9207 55 -42.1875 56 -39.9207 57 -41.0968 58 -40.3621 59 -41.0968 60 -40.3621 61 -42.0913 62 -40.3210 63 -42.0913 64 -40.3210 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----------------------------------------------------------------------------------------------- -.611E+02 -.777E+01 0.197E+03 0.142E-12 -.931E-12 -.651E-11 0.611E+02 0.777E+01 -.197E+03 0.409E-01 0.292E-02 0.965E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10716 9.66846 15.14386 -0.001114 -0.001597 0.005545 3.50192 4.71817 15.14386 -0.001114 -0.001597 0.005545 6.76530 9.21536 21.23851 0.007041 0.006950 0.003964 3.16007 4.26507 21.23851 0.007041 0.006950 0.003964 3.17071 8.27000 19.03773 0.003178 0.001472 -0.014510 4.15148 1.25460 12.81200 -0.012492 0.007870 0.003373 6.77594 3.31971 19.03773 0.003178 0.001472 -0.014510 0.54624 6.20490 12.81200 -0.012492 0.007870 0.003373 0.81071 2.52362 18.92149 -0.002608 0.005208 0.003520 6.64438 6.91781 12.18380 -0.004833 -0.000701 -0.001476 4.41595 7.47392 18.92149 -0.002608 0.005208 0.003520 3.03914 1.96751 12.18380 -0.004833 -0.000701 -0.001476 3.12050 8.77749 20.53081 0.001392 0.003859 0.012459 4.44297 -0.03962 12.19484 0.004590 -0.014545 -0.004766 6.72574 3.82720 20.53081 0.001392 0.003859 0.012459 0.83774 4.91068 12.19484 0.004590 -0.014545 -0.004766 3.15515 9.45702 18.20874 -0.002922 0.000228 0.000354 3.73535 0.95946 14.29708 0.000819 -0.005404 0.008127 6.76039 4.50673 18.20874 -0.002922 0.000228 0.000354 0.13011 5.90976 14.29708 0.000819 -0.005404 0.008127 2.00130 7.37894 18.83405 -0.001998 -0.004932 0.003540 5.36596 2.12976 12.87751 0.003581 0.002555 -0.001619 5.60654 2.42864 18.83405 -0.001998 -0.004932 0.003540 1.76072 7.08006 12.87751 0.003581 0.002555 -0.001619 1.00254 0.53185 16.79805 -0.005950 -0.002256 -0.007700 5.76384 8.54610 13.98294 -0.004999 0.000954 -0.013845 4.60777 5.48215 16.79805 -0.005950 -0.002256 -0.007700 2.15860 3.59581 13.98294 -0.004999 0.000954 -0.013845 1.74943 4.99139 16.24568 -0.001766 -0.004645 -0.003092 5.04246 4.57133 13.89910 0.018240 -0.022685 -0.021204 5.35467 0.04109 16.24568 -0.001766 -0.004645 -0.003092 1.43723 9.52163 13.89910 0.018240 -0.022685 -0.021204 0.58608 7.80585 16.00147 0.001242 -0.002066 -0.005660 7.04824 1.89928 14.77993 -0.000960 0.005081 -0.013507 4.19131 2.85556 16.00147 0.001242 -0.002066 -0.005660 3.44301 6.84958 14.77993 -0.000960 0.005081 -0.013507 1.10497 0.64592 20.74029 0.014357 -0.007443 0.008153 1.04515 7.89235 21.99507 -0.004455 -0.013799 0.001838 4.71020 5.59621 20.74029 0.014357 -0.007443 0.008153 4.65039 2.94206 21.99507 -0.004455 -0.013799 0.001838 1.58804 5.57707 20.65600 -0.014480 -0.006251 0.007711 1.64512 3.02191 21.99852 0.003497 -0.010270 0.001837 5.19327 0.62678 20.65600 -0.014480 -0.006251 0.007711 5.25036 7.97221 21.99852 0.003497 -0.010270 0.001837 3.02867 5.26108 23.13758 0.014080 -0.016589 -0.003393 3.20739 3.44420 19.41414 -0.002120 0.004667 0.005028 6.63391 0.31079 23.13758 0.014080 -0.016589 -0.003393 6.81262 8.39450 19.41414 -0.002120 0.004667 0.005028 1.11930 1.49543 16.74405 0.001676 -0.013865 -0.000063 6.16440 7.89174 13.31432 -0.003491 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15.32010 -0.005666 -0.001641 -0.004994 0.65664 2.38377 14.50493 -0.004899 -0.007985 0.000875 3.89628 2.15110 15.32010 -0.005666 -0.001641 -0.004994 4.26187 7.33406 14.50493 -0.004899 -0.007985 0.000875 0.96540 1.24544 19.93842 -0.000436 0.004523 -0.010758 0.98160 6.99008 21.58177 0.007143 0.012847 0.007143 4.57063 6.19573 19.93842 -0.000436 0.004523 -0.010758 4.58684 2.03979 21.58177 0.007143 0.012847 0.007143 1.91678 0.09774 20.54379 -0.009012 0.006361 0.003365 1.88616 8.21824 21.56232 0.006971 0.007466 0.002297 5.52202 5.04804 20.54379 -0.009012 0.006361 0.003365 5.49139 3.26795 21.56232 0.006971 0.007466 0.002297 0.76770 5.04437 20.46848 0.014444 0.007930 0.002119 0.79767 3.31158 21.55839 -0.003841 0.000998 -0.002817 4.37294 0.09408 20.46848 0.014444 0.007930 0.002119 4.40290 8.26187 21.55839 -0.003841 0.000998 -0.002817 1.75957 6.16220 19.84469 0.011466 0.003363 -0.001859 1.66072 2.06242 21.74798 -0.003456 0.012287 0.005906 5.36481 1.21191 19.84469 0.011466 0.003363 -0.001859 5.26595 7.01272 21.74798 -0.003456 0.012287 0.005906 2.50975 6.08717 23.12953 -0.012349 0.023692 0.006361 2.37313 3.17422 18.95622 -0.010431 0.004086 0.002194 6.11499 1.13687 23.12953 -0.012349 0.023692 0.006361 5.97836 8.12452 18.95622 -0.010431 0.004086 0.002194 6.20108 9.62535 23.78387 0.002969 0.004265 -0.002597 0.38523 8.10308 18.89006 0.010011 -0.003608 0.000300 2.59585 4.67505 23.78387 0.002969 0.004265 -0.002597 3.99047 3.15278 18.89006 0.010011 -0.003608 0.000300 ----------------------------------------------------------------------------------- total drift: -0.001217 0.004046 -0.005319 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3631900438 eV energy without entropy= -505.3631900438 energy(sigma->0) = -505.36319004 d Force = 0.7721932E-04[ 0.611E-04, 0.934E-04] d Energy = 0.9657365E-04-0.194E-04 d Force = 0.9180362E+01[ 0.918E+01, 0.918E+01] d Ewald = 0.9180362E+01 0.118E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3764678E-03 (-0.2043789E-01) number of electron 320.0000007 magnetization augmentation part 24.3000437 magnetization free energy = -0.499941665152E+03 energy without entropy= -0.499941665152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3944629E-03 (-0.4550111E-03) number of electron 320.0000007 magnetization augmentation part 24.3007435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 0.8286 free energy = -0.499942059615E+03 energy without entropy= -0.499942059615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2156214E-04 (-0.9029772E-05) number of electron 320.0000007 magnetization augmentation part 24.3001666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.1000 1.4738 free energy = -0.499942038053E+03 energy without entropy= -0.499942038053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6421615E-05 (-0.7567283E-05) number of electron 320.0000007 magnetization augmentation part 24.3001666 magnetization free energy = -0.499942031631E+03 energy without entropy= -0.499942031631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6511 2 -41.6511 3 -44.3702 4 -44.3702 5 -99.7751 6 -96.7126 7 -99.7751 8 -96.7126 9 -79.4851 10 -76.1988 11 -79.4851 12 -76.1988 13 -79.8775 14 -76.2251 15 -79.8775 16 -76.2251 17 -79.1241 18 -76.7564 19 -79.1241 20 -76.7564 21 -79.4966 22 -76.5249 23 -79.4966 24 -76.5249 25 -78.5521 26 -76.9457 27 -78.5521 28 -76.9457 29 -78.0618 30 -77.0137 31 -78.0618 32 -77.0137 33 -77.8372 34 -77.3694 35 -77.8372 36 -77.3694 37 -80.4438 38 -80.4202 39 -80.4438 40 -80.4202 41 -80.4975 42 -80.3468 43 -80.4975 44 -80.3468 45 -81.2437 46 -79.6251 47 -81.2437 48 -79.6251 49 -42.4745 50 -39.9167 51 -42.4745 52 -39.9167 53 -42.1828 54 -39.9169 55 -42.1828 56 -39.9169 57 -41.0963 58 -40.3637 59 -41.0963 60 -40.3637 61 -42.0831 62 -40.3197 63 -42.0831 64 -40.3197 65 -41.7966 66 -40.1819 67 -41.7966 68 -40.1819 69 -40.6417 70 -40.9272 71 -40.6417 72 -40.9272 73 -43.3623 74 -43.9029 75 -43.3623 76 -43.9029 77 -43.7718 78 -43.7925 79 -43.7718 80 -43.7925 81 -43.8868 82 -43.7632 83 -43.8868 84 -43.7632 85 -43.3204 86 -43.8141 87 -43.3204 88 -43.8141 89 -45.0345 90 -42.9651 91 -45.0345 92 -42.9651 93 -45.0609 94 -43.0191 95 -45.0609 96 -43.0191 E-fermi : -2.3286 XC(G=0): -4.2092 alpha+bet : -3.1374 Fermi energy: -2.3286458980 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2170 2.00000 2 -28.1982 2.00000 3 -25.9635 2.00000 4 -25.9496 2.00000 5 -25.4372 2.00000 6 -25.3491 2.00000 7 -25.2397 2.00000 8 -25.1775 2.00000 9 -25.1649 2.00000 10 -25.1564 2.00000 11 -25.1534 2.00000 12 -24.9220 2.00000 13 -24.8038 2.00000 14 -24.7557 2.00000 15 -24.3489 2.00000 16 -24.3436 2.00000 17 -24.0885 2.00000 18 -24.0579 2.00000 19 -24.0437 2.00000 20 -24.0294 2.00000 21 -23.8150 2.00000 22 -23.7207 2.00000 23 -23.2740 2.00000 24 -23.2548 2.00000 25 -22.8324 2.00000 26 -22.8133 2.00000 27 -22.5092 2.00000 28 -22.4737 2.00000 29 -22.0095 2.00000 30 -21.9956 2.00000 31 -21.7794 2.00000 32 -21.7272 2.00000 33 -21.6219 2.00000 34 -21.5646 2.00000 35 -21.1275 2.00000 36 -20.9558 2.00000 37 -20.9061 2.00000 38 -20.7903 2.00000 39 -20.7410 2.00000 40 -20.6847 2.00000 41 -14.5225 2.00000 42 -14.1581 2.00000 43 -13.7802 2.00000 44 -13.7457 2.00000 45 -13.5697 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288740 Edisp (eV): -5.42113 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 80353.48477 80789.87050-87404.34661 -477.17407 146.64659 590.00837 Hartree 85112.38980 85465.74443-79582.61787 -330.38979 76.66187 337.75550 E(xc) -1471.31861 -1470.89907 -1474.25430 -0.53995 0.15244 1.78651 Local ************************162626.96114 797.93268 -203.34028 -885.02565 n-local -841.63521 -836.35057 -859.13921 -2.71553 -2.50514 2.63921 augment 207.76837 208.54526 219.63958 0.39722 -1.43390 -2.52051 Kinetic 6078.89874 6081.23954 6265.09491 8.74306 -15.50514 -44.42074 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80386 -6.84753 -5.85527 0.15485 -0.12824 0.14853 ------------------------------------------------------------------------------------- Total 5.54592 3.80703 -1.77898 -3.59152 0.54820 0.37121 in kB 4.78725 3.28624 -1.53562 -3.10021 0.47321 0.32043 external pressure = 2.18 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 ----------------------------------------------------------------------------------------------- 0.120E+01 -.414E+01 0.150E+03 -.523E+00 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0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.133E-03 -.649E-04 0.459E-04 -.339E+02 0.183E+02 -.425E+01 0.403E+02 -.207E+02 -.526E-03 -.636E+01 0.230E+01 0.421E+01 -.451E-03 0.371E-03 0.590E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.133E-03 -.649E-04 0.459E-04 -.339E+02 0.183E+02 -.425E+01 0.403E+02 -.207E+02 -.526E-03 -.636E+01 0.230E+01 0.421E+01 -.451E-03 0.371E-03 0.590E-03 ----------------------------------------------------------------------------------------------- -.612E+02 -.773E+01 0.197E+03 0.171E-12 0.831E-12 0.150E-11 0.613E+02 0.775E+01 -.197E+03 -.795E-02 -.809E-02 0.829E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10672 9.66796 15.14343 0.000265 -0.001291 0.005456 3.50149 4.71766 15.14343 0.000265 -0.001291 0.005456 6.76539 9.21578 21.23927 0.009813 0.007364 0.000203 3.16015 4.26548 21.23927 0.009813 0.007364 0.000203 3.17085 8.27058 19.03806 0.008335 -0.001432 -0.026622 4.15097 1.25426 12.81118 -0.012680 -0.011685 0.014485 6.77608 3.32028 19.03806 0.008335 -0.001432 -0.026622 0.54573 6.20456 12.81118 -0.012680 -0.011685 0.014485 0.81100 2.52388 18.92159 -0.017799 0.013234 0.005540 6.64365 6.91695 12.18323 -0.007443 0.007853 -0.004504 4.41623 7.47418 18.92159 -0.017799 0.013234 0.005540 3.03842 1.96666 12.18323 -0.007443 0.007853 -0.004504 3.12086 8.77843 20.53107 0.001026 -0.000388 0.009869 4.44204 -0.04050 12.19453 0.008090 -0.003407 -0.003332 6.72609 3.82814 20.53107 0.001026 -0.000388 0.009869 0.83680 4.90979 12.19453 0.008090 -0.003407 -0.003332 3.15535 9.45774 18.20882 -0.004479 -0.013140 0.008037 3.73518 0.95918 14.29671 0.003961 0.000872 0.003922 6.76058 4.50745 18.20882 -0.004479 -0.013140 0.008037 0.12995 5.90947 14.29671 0.003961 0.000872 0.003922 2.00123 7.37937 18.83445 0.008348 0.002237 0.004888 5.36543 2.12921 12.87645 0.007684 0.007818 -0.000714 5.60647 2.42907 18.83445 0.008348 0.002237 0.004888 1.76019 7.07950 12.87645 0.007684 0.007818 -0.000714 1.00223 0.53170 16.79782 -0.000436 0.006082 -0.005955 5.76366 8.54591 13.98215 -0.005582 0.001353 -0.010982 4.60747 5.48199 16.79782 -0.000436 0.006082 -0.005955 2.15842 3.59561 13.98215 -0.005582 0.001353 -0.010982 1.74926 4.99073 16.24505 0.001205 0.019702 0.022757 5.04255 4.57083 13.89937 0.012659 -0.035561 -0.030758 5.35449 0.04043 16.24505 0.001205 0.019702 0.022757 1.43732 9.52112 13.89937 0.012659 -0.035561 -0.030758 0.58560 7.80587 16.00132 0.000822 -0.015130 -0.016032 7.04776 1.89851 14.77880 0.001144 0.007416 -0.009961 4.19083 2.85557 16.00132 0.000822 -0.015130 -0.016032 3.44252 6.84881 14.77880 0.001144 0.007416 -0.009961 1.10535 0.64684 20.74075 0.013429 -0.017782 0.012916 1.04572 7.89322 21.99561 -0.012459 -0.036160 -0.004761 4.71059 5.59713 20.74075 0.013429 -0.017782 0.012916 4.65095 2.94292 21.99561 -0.012459 -0.036160 -0.004761 1.58836 5.57785 20.65650 -0.018379 -0.014778 0.013208 1.64537 3.02253 21.99892 0.004791 -0.025605 0.000445 5.19359 0.62755 20.65650 -0.018379 -0.014778 0.013208 5.25061 7.97283 21.99892 0.004791 -0.025605 0.000445 3.02907 5.26155 23.13823 0.030265 -0.038937 -0.007476 3.20749 3.44385 19.41476 -0.002373 0.022104 0.033592 6.63430 0.31126 23.13823 0.030265 -0.038937 -0.007476 6.81272 8.39415 19.41476 -0.002373 0.022104 0.033592 1.11896 1.49552 16.74370 0.002129 -0.026476 0.001394 6.16407 7.89134 13.31376 -0.004024 0.004098 -0.001170 4.72420 6.44582 16.74370 0.002129 -0.026476 0.001394 2.55884 2.94104 13.31376 -0.004024 0.004098 -0.001170 1.82658 0.15992 17.17931 -0.010951 0.017737 0.000018 5.21003 9.08836 13.32035 0.005152 -0.007718 0.004821 5.43181 5.11022 17.17931 -0.010951 0.017737 0.000018 1.60479 4.13806 13.32035 0.005152 -0.007718 0.004821 1.07569 5.17480 15.52016 -0.001408 0.002591 -0.007721 5.89757 5.06749 14.00667 0.007055 0.010936 0.005526 4.68092 0.22450 15.52016 -0.001408 0.002591 -0.007721 2.29234 0.11720 14.00667 0.007055 0.010936 0.005526 1.70416 5.77783 16.81781 -0.002789 -0.028576 -0.026462 5.19484 3.77180 13.32708 -0.015182 0.010201 0.015133 5.30940 0.82753 16.81781 -0.002789 -0.028576 -0.026462 1.58960 8.72209 13.32708 -0.015182 0.010201 0.015133 1.54312 7.86923 15.79580 -0.003928 0.003352 0.004060 6.41357 1.99583 13.98224 0.004158 -0.001958 0.004689 5.14835 2.91894 15.79580 -0.003928 0.003352 0.004060 2.80834 6.94613 13.98224 0.004158 -0.001958 0.004689 0.29082 7.10091 15.31962 -0.004315 0.005830 0.002434 0.65627 2.38290 14.50407 -0.005697 -0.008241 0.000527 3.89606 2.15062 15.31962 -0.004315 0.005830 0.002434 4.26151 7.33320 14.50407 -0.005697 -0.008241 0.000527 0.96563 1.24569 19.93870 -0.002339 0.011118 -0.016551 0.98222 6.99042 21.58221 0.008583 0.030332 0.014515 4.57087 6.19599 19.93870 -0.002339 0.011118 -0.016551 4.58745 2.04012 21.58221 0.008583 0.030332 0.014515 1.91689 0.09833 20.54392 -0.008808 0.006394 0.004755 1.88661 8.21890 21.56286 0.011180 0.010082 -0.000156 5.52213 5.04862 20.54392 -0.008808 0.006394 0.004755 5.49184 3.26860 21.56286 0.011180 0.010082 -0.000156 0.76807 5.04491 20.46894 0.015683 0.009142 0.002528 0.79792 3.31208 21.55882 -0.005328 0.000571 -0.004204 4.37330 0.09461 20.46894 0.015683 0.009142 0.002528 4.40315 8.26237 21.55882 -0.005328 0.000571 -0.004204 1.75984 6.16261 19.84518 0.012771 0.008199 -0.007871 1.66110 2.06263 21.74854 -0.005144 0.025973 0.007228 5.36508 1.21231 19.84518 0.012771 0.008199 -0.007871 5.26634 7.01292 21.74854 -0.005144 0.025973 0.007228 2.51094 6.08748 23.13027 -0.027231 0.044723 0.007587 2.37383 3.17411 18.95695 -0.032662 -0.002248 -0.009725 6.11617 1.13719 23.13027 -0.027231 0.044723 0.007587 5.97906 8.12440 18.95695 -0.032662 -0.002248 -0.009725 6.20175 9.62565 23.78445 0.000827 0.004687 -0.001008 0.38495 8.10327 18.89102 0.032064 -0.011487 -0.014565 2.59651 4.67536 23.78445 0.000827 0.004687 -0.001008 3.99018 3.15297 18.89102 0.032064 -0.011487 -0.014565 ----------------------------------------------------------------------------------- total drift: 0.013618 0.014983 0.013932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3631642140 eV energy without entropy= -505.3631642140 energy(sigma->0) = -505.36316421 d Force =-0.6364739E-04[-0.249E-03, 0.122E-03] d Energy =-0.2582984E-04-0.378E-04 d Force = 0.1835925E+02[ 0.184E+02, 0.184E+02] d Ewald = 0.1835925E+02 0.732E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6514584E-03 (-0.9267962E-02) number of electron 320.0000008 magnetization augmentation part 24.3002508 magnetization free energy = -0.499941386595E+03 energy without entropy= -0.499941386595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1882312E-03 (-0.2084502E-03) number of electron 320.0000008 magnetization augmentation part 24.2998905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8035 0.8035 free energy = -0.499941574826E+03 energy without entropy= -0.499941574826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1026198E-04 (-0.3519761E-05) number of electron 320.0000008 magnetization augmentation part 24.3002279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.2038 1.3149 free energy = -0.499941564564E+03 energy without entropy= -0.499941564564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4309077E-05 (-0.2926062E-05) number of electron 320.0000008 magnetization augmentation part 24.3002279 magnetization free energy = -0.499941560255E+03 energy without entropy= -0.499941560255E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6518 2 -41.6518 3 -44.3695 4 -44.3695 5 -99.7750 6 -96.7121 7 -99.7750 8 -96.7121 9 -79.4858 10 -76.2001 11 -79.4858 12 -76.2001 13 -79.8776 14 -76.2288 15 -79.8776 16 -76.2288 17 -79.1254 18 -76.7559 19 -79.1254 20 -76.7559 21 -79.4960 22 -76.5211 23 -79.4960 24 -76.5211 25 -78.5534 26 -76.9446 27 -78.5534 28 -76.9446 29 -78.0625 30 -77.0133 31 -78.0625 32 -77.0133 33 -77.8379 34 -77.3681 35 -77.8379 36 -77.3681 37 -80.4437 38 -80.4213 39 -80.4437 40 -80.4213 41 -80.4975 42 -80.3478 43 -80.4975 44 -80.3478 45 -81.2429 46 -79.6239 47 -81.2429 48 -79.6239 49 -42.4774 50 -39.9159 51 -42.4774 52 -39.9159 53 -42.1852 54 -39.9182 55 -42.1852 56 -39.9182 57 -41.0954 58 -40.3616 59 -41.0954 60 -40.3616 61 -42.0886 62 -40.3199 63 -42.0886 64 -40.3199 65 -41.7974 66 -40.1818 67 -41.7974 68 -40.1818 69 -40.6458 70 -40.9271 71 -40.6458 72 -40.9271 73 -43.3610 74 -43.9075 75 -43.3610 76 -43.9075 77 -43.7720 78 -43.7917 79 -43.7720 80 -43.7917 81 -43.8875 82 -43.7628 83 -43.8875 84 -43.7628 85 -43.3190 86 -43.8173 87 -43.3190 88 -43.8173 89 -45.0294 90 -42.9599 91 -45.0294 92 -42.9599 93 -45.0600 94 -43.0134 95 -45.0600 96 -43.0134 E-fermi : -2.3290 XC(G=0): -4.2086 alpha+bet : -3.1374 Fermi energy: -2.3289956647 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2195 2.00000 2 -28.2008 2.00000 3 -25.9614 2.00000 4 -25.9474 2.00000 5 -25.4378 2.00000 6 -25.3497 2.00000 7 -25.2398 2.00000 8 -25.1776 2.00000 9 -25.1654 2.00000 10 -25.1573 2.00000 11 -25.1535 2.00000 12 -24.9227 2.00000 13 -24.8043 2.00000 14 -24.7565 2.00000 15 -24.3468 2.00000 16 -24.3412 2.00000 17 -24.0902 2.00000 18 -24.0594 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170 2.2633 0.00000 171 2.3701 0.00000 172 2.5285 0.00000 173 2.6580 0.00000 174 2.7621 0.00000 175 2.9031 0.00000 176 3.0061 0.00000 177 3.0927 0.00000 178 3.1288 0.00000 179 3.1746 0.00000 180 3.3138 0.00000 181 3.3470 0.00000 182 3.4048 0.00000 183 3.4596 0.00000 184 3.5839 0.00000 185 3.6277 0.00000 186 3.7906 0.00000 187 3.8352 0.00000 188 3.9015 0.00000 189 3.9406 0.00000 190 4.0241 0.00000 191 4.0331 0.00000 192 4.0983 0.00000 193 4.1811 0.00000 194 4.3121 0.00000 195 4.4298 0.00000 196 4.4335 0.00000 197 4.4824 0.00000 198 4.5903 0.00000 199 4.6611 0.00000 200 4.8502 0.00000 201 4.9355 0.00000 202 5.0624 0.00000 203 5.0706 0.00000 204 5.1375 0.00000 205 5.1435 0.00000 206 5.2747 0.00000 207 5.3361 0.00000 208 5.3449 0.00000 209 5.4244 0.00000 210 5.4859 0.00000 211 5.5476 0.00000 212 5.5666 0.00000 213 5.5924 0.00000 214 5.6587 0.00000 215 5.7253 0.00000 216 5.7969 0.00000 217 5.8824 0.00000 218 5.9051 0.00000 219 5.9447 0.00000 220 5.9857 0.00000 221 6.0222 0.00000 222 6.0468 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-.612E-04 ----------------------------------------------------------------------------------------------- -.611E+02 -.777E+01 0.197E+03 0.639E-12 -.416E-12 -.411E-11 0.611E+02 0.776E+01 -.197E+03 0.376E-02 0.587E-02 0.208E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10701 9.66830 15.14372 -0.000532 -0.001589 0.005702 3.50178 4.71800 15.14372 -0.000532 -0.001589 0.005702 6.76533 9.21550 21.23876 0.008128 0.007220 0.002552 3.16009 4.26520 21.23876 0.008128 0.007220 0.002552 3.17075 8.27019 19.03784 0.005329 0.000521 -0.019787 4.15131 1.25449 12.81173 -0.013093 0.000499 0.007873 6.77599 3.31990 19.03784 0.005329 0.000521 -0.019787 0.54607 6.20479 12.81173 -0.013093 0.000499 0.007873 0.81081 2.52371 18.92153 -0.007102 0.008825 0.004877 6.64414 6.91753 12.18361 -0.008628 -0.000118 -0.004890 4.41604 7.47400 18.92153 -0.007102 0.008825 0.004877 3.03891 1.96723 12.18361 -0.008628 -0.000118 -0.004890 3.12062 8.77780 20.53090 0.002039 0.004602 0.012745 4.44267 -0.03991 12.19474 0.002857 -0.014865 -0.006136 6.72585 3.82751 20.53090 0.002039 0.004602 0.012745 0.83743 4.91039 12.19474 0.002857 -0.014865 -0.006136 3.15522 9.45726 18.20877 -0.002848 -0.002936 0.003858 3.73529 0.95937 14.29696 0.001380 -0.004243 0.005372 6.76045 4.50697 18.20877 -0.002848 -0.002936 0.003858 0.13006 5.90966 14.29696 0.001380 -0.004243 0.005372 2.00128 7.37908 18.83418 0.001314 -0.001332 0.005466 5.36578 2.12958 12.87716 0.003621 0.002722 -0.004563 5.60651 2.42878 18.83418 0.001314 -0.001332 0.005466 1.76055 7.07988 12.87716 0.003621 0.002722 -0.004563 1.00244 0.53180 16.79797 -0.004669 0.000351 -0.007302 5.76378 8.54604 13.98268 -0.005577 0.000657 -0.014850 4.60767 5.48210 16.79797 -0.004669 0.000351 -0.007302 2.15854 3.59574 13.98268 -0.005577 0.000657 -0.014850 1.74938 4.99117 16.24547 -0.000566 0.003115 0.005643 5.04249 4.57117 13.89919 0.016718 -0.027795 -0.023626 5.35461 0.04087 16.24547 -0.000566 0.003115 0.005643 1.43726 9.52146 13.89919 0.016718 -0.027795 -0.023626 0.58592 7.80586 16.00142 0.000946 -0.005924 -0.009182 7.04808 1.89903 14.77956 -0.000197 0.004608 -0.015176 4.19115 2.85556 16.00142 0.000946 -0.005924 -0.009182 3.44285 6.84932 14.77956 -0.000197 0.004608 -0.015176 1.10509 0.64622 20.74044 0.014970 -0.009671 0.010877 1.04534 7.89264 21.99525 -0.007008 -0.021382 0.000550 4.71033 5.59652 20.74044 0.014970 -0.009671 0.010877 4.65057 2.94234 21.99525 -0.007008 -0.021382 0.000550 1.58814 5.57732 20.65616 -0.015748 -0.008256 0.010594 1.64521 3.02212 21.99865 0.004344 -0.014624 0.002292 5.19338 0.62703 20.65616 -0.015748 -0.008256 0.010594 5.25044 7.97241 21.99865 0.004344 -0.014624 0.002292 3.02880 5.26124 23.13780 0.020347 -0.023355 -0.003466 3.20742 3.44409 19.41435 -0.001943 0.009536 0.015804 6.63404 0.31094 23.13780 0.020347 -0.023355 -0.003466 6.81266 8.39438 19.41435 -0.001943 0.009536 0.015804 1.11919 1.49546 16.74394 0.001904 -0.018026 0.000500 6.16429 7.89161 13.31413 -0.003890 0.003815 -0.000725 4.72443 6.44576 16.74394 0.001904 -0.018026 0.000500 2.55906 2.94131 13.31413 -0.003890 0.003815 -0.000725 1.82681 0.16018 17.17923 -0.006891 0.014321 0.002477 5.21045 9.08864 13.32085 0.004113 -0.007477 0.004481 5.43204 5.11047 17.17923 -0.006891 0.014321 0.002477 1.60522 4.13834 13.32085 0.004113 -0.007477 0.004481 1.07573 5.17523 15.52049 0.002209 0.001001 -0.004753 5.89761 5.06798 14.00677 0.001713 0.005801 0.003869 4.68096 0.22493 15.52049 0.002209 0.001001 -0.004753 2.29237 0.11769 14.00677 0.001713 0.005801 0.003869 1.70430 5.77800 16.81790 -0.003088 -0.012411 -0.014059 5.19463 3.77198 13.32725 -0.012260 0.007102 0.012829 5.30954 0.82770 16.81790 -0.003088 -0.012411 -0.014059 1.58940 8.72227 13.32725 -0.012260 0.007102 0.012829 1.54343 7.86939 15.79598 -0.003433 0.002506 0.003335 6.41384 1.99621 13.98299 0.004230 -0.001713 0.004581 5.14866 2.91909 15.79598 -0.003433 0.002506 0.003335 2.80860 6.94650 13.98299 0.004230 -0.001713 0.004581 0.29097 7.10124 15.31994 -0.005216 0.001025 -0.002389 0.65652 2.38348 14.50464 -0.005094 -0.008151 0.000383 3.89621 2.15094 15.31994 -0.005216 0.001025 -0.002389 4.26175 7.33378 14.50464 -0.005094 -0.008151 0.000383 0.96547 1.24552 19.93851 -0.000875 0.007352 -0.012696 0.98180 6.99019 21.58192 0.007966 0.018986 0.009725 4.57071 6.19582 19.93851 -0.000875 0.007352 -0.012696 4.58704 2.03990 21.58192 0.007966 0.018986 0.009725 1.91682 0.09793 20.54383 -0.008541 0.006729 0.004061 1.88631 8.21846 21.56250 0.008682 0.008724 0.001745 5.52206 5.04823 20.54383 -0.008541 0.006729 0.004061 5.49154 3.26816 21.56250 0.008682 0.008724 0.001745 0.76782 5.04455 20.46863 0.014833 0.008581 0.002496 0.79775 3.31174 21.55853 -0.004273 0.001285 -0.003194 4.37306 0.09425 20.46863 0.014833 0.008581 0.002496 4.40298 8.26204 21.55853 -0.004273 0.001285 -0.003194 1.75966 6.16234 19.84485 0.012153 0.005584 -0.003777 1.66084 2.06249 21.74816 -0.003839 0.016975 0.006374 5.36490 1.21204 19.84485 0.012153 0.005584 -0.003777 5.26608 7.01279 21.74816 -0.003839 0.016975 0.006374 2.51014 6.08727 23.12977 -0.016941 0.031258 0.007111 2.37336 3.17419 18.95646 -0.017939 0.001824 -0.001555 6.11538 1.13697 23.12977 -0.016941 0.031258 0.007111 5.97859 8.12448 18.95646 -0.017939 0.001824 -0.001555 6.20130 9.62545 23.78406 0.002677 0.004653 -0.001643 0.38514 8.10314 18.89037 0.017717 -0.006310 -0.004403 2.59607 4.67515 23.78406 0.002677 0.004653 -0.001643 3.99038 3.15285 18.89037 0.017717 -0.006310 -0.004403 ----------------------------------------------------------------------------------- total drift: -0.007014 -0.006012 -0.010346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3632132482 eV energy without entropy= -505.3632132482 energy(sigma->0) = -505.36321325 d Force = 0.5685645E-04[-0.537E-04, 0.167E-03] d Energy = 0.4903423E-04 0.782E-05 d Force =-0.1232405E+02[-0.123E+02,-0.123E+02] d Ewald =-0.1232405E+02-0.707E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2561024E-03 (-0.4605764E-02) number of electron 320.0000007 magnetization augmentation part 24.3001536 magnetization free energy = -0.499941820666E+03 energy without entropy= -0.499941820666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.9291247E-04 (-0.1044149E-03) number of electron 320.0000007 magnetization augmentation part 24.3004364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7993 0.7993 free energy = -0.499941913579E+03 energy without entropy= -0.499941913579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5217291E-05 (-0.1713313E-05) number of electron 320.0000007 magnetization augmentation part 24.3004364 magnetization free energy = -0.499941908361E+03 energy without entropy= -0.499941908361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6511 2 -41.6511 3 -44.3699 4 -44.3699 5 -99.7745 6 -96.7122 7 -99.7745 8 -96.7122 9 -79.4846 10 -76.2005 11 -79.4846 12 -76.2005 13 -79.8776 14 -76.2280 15 -79.8776 16 -76.2280 17 -79.1245 18 -76.7550 19 -79.1245 20 -76.7550 21 -79.4955 22 -76.5223 23 -79.4955 24 -76.5223 25 -78.5521 26 -76.9443 27 -78.5521 28 -76.9443 29 -78.0619 30 -77.0134 31 -78.0619 32 -77.0134 33 -77.8368 34 -77.3678 35 -77.8368 36 -77.3678 37 -80.4438 38 -80.4208 39 -80.4438 40 -80.4208 41 -80.4977 42 -80.3476 43 -80.4977 44 -80.3476 45 -81.2436 46 -79.6249 47 -81.2436 48 -79.6249 49 -42.4749 50 -39.9163 51 -42.4749 52 -39.9163 53 -42.1830 54 -39.9173 55 -42.1830 56 -39.9173 57 -41.0961 58 -40.3629 59 -41.0961 60 -40.3629 61 -42.0834 62 -40.3194 63 -42.0834 64 -40.3194 65 -41.7962 66 -40.1818 67 -41.7962 68 -40.1818 69 -40.6426 70 -40.9263 71 -40.6426 72 -40.9263 73 -43.3620 74 -43.9035 75 -43.3620 76 -43.9035 77 -43.7717 78 -43.7928 79 -43.7717 80 -43.7928 81 -43.8864 82 -43.7630 83 -43.8864 84 -43.7630 85 -43.3200 86 -43.8146 87 -43.3200 88 -43.8146 89 -45.0334 90 -42.9634 91 -45.0334 92 -42.9634 93 -45.0608 94 -43.0174 95 -45.0608 96 -43.0174 E-fermi : -2.3288 XC(G=0): -4.2090 alpha+bet : -3.1374 Fermi energy: -2.3288432097 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2173 2.00000 2 -28.1985 2.00000 3 -25.9631 2.00000 4 -25.9492 2.00000 5 -25.4374 2.00000 6 -25.3492 2.00000 7 -25.2397 2.00000 8 -25.1774 2.00000 9 -25.1650 2.00000 10 -25.1567 2.00000 11 -25.1533 2.00000 12 -24.9222 2.00000 13 -24.8039 2.00000 14 -24.7559 2.00000 15 -24.3481 2.00000 16 -24.3428 2.00000 17 -24.0885 2.00000 18 -24.0579 2.00000 19 -24.0434 2.00000 20 -24.0293 2.00000 21 -23.8149 2.00000 22 -23.7206 2.00000 23 -23.2744 2.00000 24 -23.2552 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-28.2103 2.00000 2 -28.2008 2.00000 3 -25.9590 2.00000 4 -25.9520 2.00000 5 -25.4213 2.00000 6 -25.3793 2.00000 7 -25.2197 2.00000 8 -25.1833 2.00000 9 -25.1708 2.00000 10 -25.1588 2.00000 11 -25.1066 2.00000 12 -24.9903 2.00000 13 -24.7976 2.00000 14 -24.7740 2.00000 15 -24.4059 2.00000 16 -24.3944 2.00000 17 -24.1385 2.00000 18 -24.1225 2.00000 19 -23.9115 2.00000 20 -23.8895 2.00000 21 -23.7949 2.00000 22 -23.7277 2.00000 23 -23.2705 2.00000 24 -23.2608 2.00000 25 -22.8283 2.00000 26 -22.8188 2.00000 27 -22.4990 2.00000 28 -22.4814 2.00000 29 -22.0343 2.00000 30 -22.0258 2.00000 31 -21.7697 2.00000 32 -21.6879 2.00000 33 -21.6337 2.00000 34 -21.5574 2.00000 35 -21.0566 2.00000 36 -20.9721 2.00000 37 -20.8935 2.00000 38 -20.8310 2.00000 39 -20.7324 2.00000 40 -20.7080 2.00000 41 -14.5125 2.00000 42 -14.3537 2.00000 43 -13.7716 2.00000 44 -13.7528 2.00000 45 -13.5776 2.00000 46 -13.5158 2.00000 47 -13.0804 2.00000 48 -13.0204 2.00000 49 -12.8417 2.00000 50 -12.7807 2.00000 51 -12.5207 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2.00000 103 -7.7268 2.00000 104 -7.7243 2.00000 105 -7.6935 2.00000 106 -7.6583 2.00000 107 -7.6357 2.00000 108 -7.5687 2.00000 109 -7.4883 2.00000 110 -7.4545 2.00000 111 -7.4042 2.00000 112 -7.3806 2.00000 113 -7.3251 2.00000 114 -7.2952 2.00000 115 -7.2549 2.00000 116 -7.2450 2.00000 117 -7.1622 2.00000 118 -7.1313 2.00000 119 -7.0088 2.00000 120 -6.8953 2.00000 121 -6.6176 2.00000 122 -6.6158 2.00000 123 -6.5630 2.00000 124 -6.4692 2.00000 125 -6.4590 2.00000 126 -6.3861 2.00000 127 -6.1062 2.00000 128 -6.0561 2.00000 129 -5.9452 2.00000 130 -5.8940 2.00000 131 -5.8336 2.00000 132 -5.8085 2.00000 133 -5.5184 2.00000 134 -5.4647 2.00000 135 -5.3441 2.00000 136 -5.2310 2.00000 137 -5.2305 2.00000 138 -5.1261 2.00000 139 -5.0279 2.00000 140 -4.9591 2.00000 141 -4.8597 2.00000 142 -4.8059 2.00000 143 -4.7288 2.00000 144 -4.6842 2.00000 145 -4.5388 2.00000 146 -4.4937 2.00000 147 -4.4569 2.00000 148 -4.4235 2.00000 149 -4.3656 2.00000 150 -4.3309 2.00000 151 -4.1699 2.00000 152 -4.1683 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7.01288 21.74843 -0.004638 0.023286 0.007080 2.51070 6.08742 23.13012 -0.024126 0.040496 0.007442 2.37369 3.17413 18.95680 -0.028076 -0.000909 -0.007138 6.11594 1.13712 23.13012 -0.024126 0.040496 0.007442 5.97892 8.12442 18.95680 -0.028076 -0.000909 -0.007138 6.20161 9.62559 23.78434 0.001369 0.004689 -0.001197 0.38501 8.10323 18.89083 0.027725 -0.009826 -0.011364 2.59638 4.67530 23.78434 0.001369 0.004689 -0.001197 3.99024 3.15294 18.89083 0.027725 -0.009826 -0.011364 ----------------------------------------------------------------------------------- total drift: 0.000666 0.006969 -0.003883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3631945359 eV energy without entropy= -505.3631945359 energy(sigma->0) = -505.36319454 d Force =-0.5458958E-05[-0.488E-04, 0.379E-04] d Energy =-0.1871233E-04 0.133E-04 d Force = 0.8686564E+01[ 0.869E+01, 0.869E+01] d Ewald = 0.8686564E+01 0.129E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2264079E-03 (-0.1503612E-02) number of electron 320.0000008 magnetization augmentation part 24.3001572 magnetization free energy = -0.499941687171E+03 energy without entropy= -0.499941687171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3548081E-04 (-0.3755317E-04) number of electron 320.0000008 magnetization augmentation part 24.3000307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7666 0.7666 free energy = -0.499941722652E+03 energy without entropy= -0.499941722652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2152308E-05 (-0.5262778E-06) number of electron 320.0000008 magnetization augmentation part 24.3000307 magnetization free energy = -0.499941720499E+03 energy without entropy= -0.499941720499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6512 2 -41.6512 3 -44.3699 4 -44.3699 5 -99.7752 6 -96.7119 7 -99.7752 8 -96.7119 9 -79.4857 10 -76.1989 11 -79.4857 12 -76.1989 13 -79.8775 14 -76.2267 15 -79.8775 16 -76.2267 17 -79.1248 18 -76.7560 19 -79.1248 20 -76.7560 21 -79.4964 22 -76.5223 23 -79.4964 24 -76.5223 25 -78.5528 26 -76.9449 27 -78.5528 28 -76.9449 29 -78.0620 30 -77.0131 31 -78.0620 32 -77.0131 33 -77.8375 34 -77.3687 35 -77.8375 36 -77.3687 37 -80.4437 38 -80.4209 39 -80.4437 40 -80.4209 41 -80.4975 42 -80.3474 43 -80.4975 44 -80.3474 45 -81.2433 46 -79.6241 47 -81.2433 48 -79.6241 49 -42.4763 50 -39.9158 51 -42.4763 52 -39.9158 53 -42.1844 54 -39.9173 55 -42.1844 56 -39.9173 57 -41.0951 58 -40.3619 59 -41.0951 60 -40.3619 61 -42.0872 62 -40.3196 63 -42.0872 64 -40.3196 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----------------------------------------------------------------------------------------------- -.612E+02 -.776E+01 0.197E+03 0.107E-12 -.451E-12 -.403E-12 0.612E+02 0.776E+01 -.197E+03 -.217E-01 -.968E-03 -.331E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10692 9.66819 15.14363 -0.000350 -0.001597 0.005544 3.50169 4.71790 15.14363 -0.000350 -0.001597 0.005544 6.76535 9.21558 21.23892 0.008673 0.007294 0.001737 3.16011 4.26529 21.23892 0.008673 0.007294 0.001737 3.17078 8.27031 19.03790 0.006382 0.000050 -0.022182 4.15120 1.25442 12.81156 -0.013252 -0.003747 0.009661 6.77602 3.32002 19.03790 0.006382 0.000050 -0.022182 0.54597 6.20472 12.81156 -0.013252 -0.003747 0.009661 0.81087 2.52376 18.92155 -0.010874 0.010292 0.005125 6.64399 6.91735 12.18349 -0.008236 0.003124 -0.004703 4.41610 7.47406 18.92155 -0.010874 0.010292 0.005125 3.03876 1.96706 12.18349 -0.008236 0.003124 -0.004703 3.12069 8.77799 20.53095 0.001712 0.002758 0.011710 4.44247 -0.04009 12.19467 0.005243 -0.011049 -0.005262 6.72593 3.82770 20.53095 0.001712 0.002758 0.011710 0.83724 4.91020 12.19467 0.005243 -0.011049 -0.005262 3.15526 9.45741 18.20878 -0.003447 -0.006682 0.005258 3.73526 0.95931 14.29688 0.002394 -0.002296 0.004964 6.76049 4.50711 18.20878 -0.003447 -0.006682 0.005258 0.13002 5.90960 14.29688 0.002394 -0.002296 0.004964 2.00126 7.37917 18.83426 0.003782 -0.000237 0.005159 5.36567 2.12947 12.87694 0.004772 0.004415 -0.002887 5.60650 2.42887 18.83426 0.003782 -0.000237 0.005159 1.76044 7.07976 12.87694 0.004772 0.004415 -0.002887 1.00238 0.53177 16.79793 -0.003251 0.002297 -0.006798 5.76374 8.54600 13.98251 -0.005369 0.000828 -0.013174 4.60761 5.48207 16.79793 -0.003251 0.002297 -0.006798 2.15851 3.59570 13.98251 -0.005369 0.000828 -0.013174 1.74934 4.99103 16.24534 0.000193 0.008956 0.011887 5.04251 4.57106 13.89925 0.015283 -0.030063 -0.026104 5.35457 0.04074 16.24534 0.000193 0.008956 0.011887 1.43728 9.52136 13.89925 0.015283 -0.030063 -0.026104 0.58582 7.80586 16.00139 0.001313 -0.008883 -0.011264 7.04798 1.89887 14.77932 0.000906 0.006266 -0.013169 4.19105 2.85557 16.00139 0.001313 -0.008883 -0.011264 3.44275 6.84916 14.77932 0.000906 0.006266 -0.013169 1.10517 0.64641 20.74054 0.014265 -0.012552 0.011485 1.04546 7.89281 21.99536 -0.009230 -0.026768 -0.001314 4.71041 5.59671 20.74054 0.014265 -0.012552 0.011485 4.65069 2.94252 21.99536 -0.009230 -0.026768 -0.001314 1.58821 5.57749 20.65626 -0.016777 -0.010663 0.011409 1.64526 3.02224 21.99873 0.004381 -0.018548 0.001623 5.19344 0.62719 20.65626 -0.016777 -0.010663 0.011409 5.25049 7.97254 21.99873 0.004381 -0.018548 0.001623 3.02888 5.26133 23.13793 0.023367 -0.028415 -0.004794 3.20744 3.44402 19.41447 -0.002081 0.013654 0.021588 6.63412 0.31104 23.13793 0.023367 -0.028415 -0.004794 6.81268 8.39431 19.41447 -0.002081 0.013654 0.021588 1.11912 1.49548 16.74387 0.001996 -0.020692 0.000763 6.16422 7.89152 13.31402 -0.003974 0.003889 -0.000850 4.72436 6.44577 16.74387 0.001996 -0.020692 0.000763 2.55899 2.94123 13.31402 -0.003974 0.003889 -0.000850 1.82674 0.16010 17.17926 -0.008212 0.015434 0.001641 5.21032 9.08855 13.32069 0.004349 -0.007516 0.004522 5.43197 5.11039 17.17926 -0.008212 0.015434 0.001641 1.60509 4.13826 13.32069 0.004349 -0.007516 0.004522 1.07571 5.17509 15.52039 0.000952 0.001552 -0.005780 5.89760 5.06783 14.00674 0.003406 0.007391 0.004344 4.68095 0.22480 15.52039 0.000952 0.001552 -0.005780 2.29236 0.11754 14.00674 0.003406 0.007391 0.004344 1.70426 5.77794 16.81787 -0.003040 -0.017570 -0.018104 5.19470 3.77192 13.32720 -0.013158 0.008100 0.013498 5.30949 0.82765 16.81787 -0.003040 -0.017570 -0.018104 1.58946 8.72222 13.32720 -0.013158 0.008100 0.013498 1.54333 7.86934 15.79592 -0.003748 0.002771 0.003528 6.41375 1.99609 13.98276 0.004216 -0.001817 0.004626 5.14857 2.91904 15.79592 -0.003748 0.002771 0.003528 2.80852 6.94639 13.98276 0.004216 -0.001817 0.004626 0.29093 7.10114 15.31984 -0.004950 0.002496 -0.000924 0.65644 2.38331 14.50447 -0.005559 -0.008340 0.000474 3.89616 2.15084 15.31984 -0.004950 0.002496 -0.000924 4.26168 7.33360 14.50447 -0.005559 -0.008340 0.000474 0.96552 1.24558 19.93857 -0.001340 0.008590 -0.013993 0.98193 6.99026 21.58201 0.008206 0.022645 0.011190 4.57076 6.19587 19.93857 -0.001340 0.008590 -0.013993 4.58717 2.03997 21.58201 0.008206 0.022645 0.011190 1.91684 0.09806 20.54386 -0.008588 0.006632 0.004249 1.88640 8.21859 21.56261 0.009572 0.009202 0.001081 5.52208 5.04835 20.54386 -0.008588 0.006632 0.004249 5.49163 3.26830 21.56261 0.009572 0.009202 0.001081 0.76790 5.04466 20.46872 0.015057 0.008755 0.002465 0.79780 3.31184 21.55862 -0.004684 0.001057 -0.003594 4.37313 0.09436 20.46872 0.015057 0.008755 0.002465 4.40304 8.26214 21.55862 -0.004684 0.001057 -0.003594 1.75972 6.16242 19.84495 0.012326 0.006461 -0.005173 1.66092 2.06253 21.74828 -0.004282 0.019787 0.006574 5.36495 1.21212 19.84495 0.012326 0.006461 -0.005173 5.26616 7.01283 21.74828 -0.004282 0.019787 0.006574 2.51039 6.08733 23.12992 -0.020115 0.035541 0.007250 2.37350 3.17416 18.95661 -0.022601 0.000494 -0.004178 6.11562 1.13704 23.12992 -0.020115 0.035541 0.007250 5.97874 8.12446 18.95661 -0.022601 0.000494 -0.004178 6.20144 9.62551 23.78418 0.002146 0.004681 -0.001449 0.38508 8.10318 18.89057 0.022229 -0.007979 -0.007660 2.59620 4.67521 23.78418 0.002146 0.004681 -0.001449 3.99032 3.15288 18.89057 0.022229 -0.007979 -0.007660 ----------------------------------------------------------------------------------- total drift: 0.001018 0.000263 -0.000453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3632131781 eV energy without entropy= -505.3632131781 energy(sigma->0) = -505.36321318 d Force = 0.1884521E-04[ 0.102E-04, 0.275E-04] d Energy = 0.1864225E-04 0.203E-06 d Force =-0.4890386E+01[-0.489E+01,-0.489E+01] d Ewald =-0.4890386E+01-0.128E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6065342E-03 (-0.1806645E-01) number of electron 320.0000006 magnetization augmentation part 24.3002080 magnetization free energy = -0.499942329186E+03 energy without entropy= -0.499942329186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3669755E-03 (-0.4112730E-03) number of electron 320.0000006 magnetization augmentation part 24.3009037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 0.7909 free energy = -0.499942696161E+03 energy without entropy= -0.499942696161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2074376E-04 (-0.7352320E-05) number of electron 320.0000006 magnetization augmentation part 24.3003186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 1.0558 1.4605 free energy = -0.499942675417E+03 energy without entropy= -0.499942675417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6586430E-05 (-0.7399337E-05) number of electron 320.0000006 magnetization augmentation part 24.3003186 magnetization free energy = -0.499942668831E+03 energy without entropy= -0.499942668831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6517 2 -41.6517 3 -44.3703 4 -44.3703 5 -99.7758 6 -96.7122 7 -99.7758 8 -96.7122 9 -79.4871 10 -76.1993 11 -79.4871 12 -76.1993 13 -79.8750 14 -76.2230 15 -79.8750 16 -76.2230 17 -79.1264 18 -76.7566 19 -79.1264 20 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288738 Edisp (eV): -5.42081 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 80343.94800 80780.50303-87395.05602 -477.04332 146.62958 590.19738 Hartree 85102.62165 85455.92387-79572.98286 -330.25255 76.64788 337.78590 E(xc) -1471.31799 -1470.89878 -1474.25412 -0.53951 0.15253 1.78695 Local ************************162608.05134 797.69352 -203.22736 -885.21583 n-local -841.64484 -836.37544 -859.15859 -2.72970 -2.53691 2.64387 augment 207.77126 208.54154 219.63678 0.39519 -1.43893 -2.52231 Kinetic 6078.92680 6081.21590 6265.07469 8.73873 -15.51884 -44.45472 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80344 -6.84730 -5.85553 0.15494 -0.12832 0.14839 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0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.143E-04 0.108E-03 -.795E-04 -.339E+02 0.183E+02 -.425E+01 0.403E+02 -.206E+02 0.989E-02 -.635E+01 0.230E+01 0.421E+01 -.521E-03 0.326E-03 -.322E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.143E-04 0.108E-03 -.795E-04 -.339E+02 0.183E+02 -.425E+01 0.403E+02 -.206E+02 0.989E-02 -.635E+01 0.230E+01 0.421E+01 -.521E-03 0.326E-03 -.322E-03 ----------------------------------------------------------------------------------------------- -.612E+02 -.766E+01 0.197E+03 -.497E-13 -.348E-12 0.309E-11 0.613E+02 0.767E+01 -.197E+03 -.124E-01 0.430E-02 -.409E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10652 9.66771 15.14331 0.002016 -0.001417 0.002705 3.50128 4.71742 15.14331 0.002016 -0.001417 0.002705 6.76553 9.21605 21.23963 0.009695 0.006526 -0.000033 3.16030 4.26575 21.23963 0.009695 0.006526 -0.000033 3.17098 8.27083 19.03795 0.001347 -0.002509 -0.009527 4.15059 1.25407 12.81092 -0.001021 -0.020555 0.009206 6.77622 3.32054 19.03795 0.001347 -0.002509 -0.009527 0.54535 6.20436 12.81092 -0.001021 -0.020555 0.009206 0.81100 2.52412 18.92170 -0.013200 0.009811 0.003044 6.64323 6.91661 12.18292 -0.006847 0.006958 -0.003105 4.41623 7.47441 18.92170 -0.013200 0.009811 0.003044 3.03800 1.96631 12.18292 -0.006847 0.006958 -0.003105 3.12103 8.77888 20.53133 0.001219 -0.004883 0.001198 4.44168 -0.04102 12.19433 0.003789 0.009109 0.001890 6.72627 3.82859 20.53133 0.001219 -0.004883 0.001198 0.83645 4.90927 12.19433 0.003789 0.009109 0.001890 3.15539 9.45799 18.20892 -0.004605 -0.009026 0.002884 3.73514 0.95902 14.29661 0.002454 0.002072 0.002720 6.76063 4.50769 18.20892 -0.004605 -0.009026 0.002884 0.12990 5.90932 14.29661 0.002454 0.002072 0.002720 2.00125 7.37956 18.83469 0.010792 0.004293 0.003376 5.36525 2.12901 12.87594 -0.000525 0.002109 -0.001291 5.60648 2.42926 18.83469 0.010792 0.004293 0.003376 1.76001 7.07931 12.87594 -0.000525 0.002109 -0.001291 1.00206 0.53166 16.79764 -0.000762 -0.001644 -0.004912 5.76352 8.54583 13.98164 -0.001986 -0.000399 -0.001005 4.60730 5.48195 16.79764 -0.000762 -0.001644 -0.004912 2.15828 3.59553 13.98164 -0.001986 -0.000399 -0.001005 1.74918 4.99054 16.24490 0.000704 0.012396 0.016345 5.04277 4.57026 13.89919 0.005779 -0.014378 -0.013139 5.35441 0.04024 16.24490 0.000704 0.012396 0.016345 1.43754 9.52055 13.89919 0.005779 -0.014378 -0.013139 0.58540 7.80577 16.00113 -0.002814 -0.016220 -0.015181 7.04755 1.89824 14.77814 -0.000349 0.001063 -0.000629 4.19063 2.85548 16.00113 -0.002814 -0.016220 -0.015181 3.44231 6.84854 14.77814 -0.000349 0.001063 -0.000629 1.10569 0.64711 20.74110 0.000245 -0.005653 0.004150 1.04586 7.89329 21.99584 -0.003630 -0.019757 -0.002245 4.71093 5.59740 20.74110 0.000245 -0.005653 0.004150 4.65110 2.94300 21.99584 -0.003630 -0.019757 -0.002245 1.58830 5.57807 20.65685 -0.002524 -0.003381 0.008453 1.64553 3.02259 21.99912 -0.000882 -0.012031 0.000876 5.19354 0.62777 20.65685 -0.002524 -0.003381 0.008453 5.25077 7.97289 21.99912 -0.000882 -0.012031 0.000876 3.02951 5.26143 23.13846 0.015522 -0.007553 -0.010782 3.20751 3.44386 19.41529 0.000314 0.018018 0.025461 6.63475 0.31114 23.13846 0.015522 -0.007553 -0.010782 6.81274 8.39415 19.41529 0.000314 0.018018 0.025461 1.11883 1.49532 16.74356 0.002783 -0.018671 0.000752 6.16388 7.89120 13.31350 -0.003047 0.002601 -0.003670 4.72407 6.44562 16.74356 0.002783 -0.018671 0.000752 2.55864 2.94091 13.31350 -0.003047 0.002601 -0.003670 1.82633 0.15993 17.17938 -0.011545 0.017614 -0.000685 5.20979 9.08808 13.32007 0.001716 -0.003875 -0.000083 5.43156 5.11023 17.17938 -0.011545 0.017614 -0.000685 1.60456 4.13778 13.32007 0.001716 -0.003875 -0.000083 1.07567 5.17453 15.51988 -0.000813 0.002771 -0.006519 5.89759 5.06725 14.00666 0.007267 0.009382 0.004533 4.68091 0.22424 15.51988 -0.000813 0.002771 -0.006519 2.29235 0.11696 14.00666 0.007267 0.009382 0.004533 1.70404 5.77751 16.81754 -0.003254 -0.021896 -0.021668 5.19483 3.77177 13.32713 -0.010284 -0.007188 0.001568 5.30927 0.82722 16.81754 -0.003254 -0.021896 -0.021668 1.58959 8.72207 13.32713 -0.010284 -0.007188 0.001568 1.54286 7.86916 15.79573 -0.000889 0.003501 0.003098 6.41344 1.99556 13.98179 0.000761 -0.001061 -0.000576 5.14810 2.91887 15.79573 -0.000889 0.003501 0.003098 2.80821 6.94586 13.98179 0.000761 -0.001061 -0.000576 0.29067 7.10073 15.31939 -0.003595 0.006758 0.003269 0.65604 2.38242 14.50369 -0.000060 -0.004296 -0.002337 3.89590 2.15043 15.31939 -0.003595 0.006758 0.003269 4.26128 7.33271 14.50369 -0.000060 -0.004296 -0.002337 0.96572 1.24591 19.93867 -0.000994 0.005855 -0.007109 0.98259 6.99083 21.58254 0.006781 0.017684 0.008658 4.57095 6.19620 19.93867 -0.000994 0.005855 -0.007109 4.58783 2.04054 21.58254 0.006781 0.017684 0.008658 1.91684 0.09867 20.54404 0.001477 -0.000080 0.003444 1.88692 8.21930 21.56311 0.004807 0.007407 0.002469 5.52208 5.04896 20.54404 0.001477 -0.000080 0.003444 5.49215 3.26900 21.56311 0.004807 0.007407 0.002469 0.76841 5.04525 20.46917 0.003783 0.001961 0.000229 0.79797 3.31231 21.55897 -0.000867 -0.001105 -0.002393 4.37364 0.09495 20.46917 0.003783 0.001961 0.000229 4.40321 8.26261 21.55897 -0.000867 -0.001105 -0.002393 1.76011 6.16287 19.84533 0.010946 0.004557 -0.001555 1.66122 2.06295 21.74887 -0.004531 0.015486 0.004208 5.36534 1.21257 19.84533 0.010946 0.004557 -0.001555 5.26646 7.01324 21.74887 -0.004531 0.015486 0.004208 2.51124 6.08803 23.13069 -0.010868 0.019034 0.007261 2.37388 3.17406 18.95722 -0.029415 -0.000520 -0.006876 6.11647 1.13774 23.13069 -0.010868 0.019034 0.007261 5.97912 8.12435 18.95722 -0.029415 -0.000520 -0.006876 6.20207 9.62584 23.78470 -0.001836 0.000269 0.003284 0.38508 8.10326 18.89136 0.026946 -0.009137 -0.009761 2.59683 4.67555 23.78470 -0.001836 0.000269 0.003284 3.99031 3.15297 18.89136 0.026946 -0.009137 -0.009761 ----------------------------------------------------------------------------------- total drift: 0.009197 0.014466 0.012057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3634818894 eV energy without entropy= -505.3634818894 energy(sigma->0) = -505.36348189 d Force = 0.2306687E-03[ 0.118E-03, 0.343E-03] d Energy = 0.2687113E-03-0.380E-04 d Force = 0.1814153E+02[ 0.181E+02, 0.181E+02] d Ewald = 0.1814153E+02 0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000231 -0.000343 -0.000118 (g-gl).g = 0.189E-02 g.g = 0.157E-02 gl.gl = 0.163E-02 g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho =-0.126E-03 gamma = 1.15693 trial = 0.24060 opt step = 0.36731 (harmonic = 0.36731) maximal distance =0.00135511 next E = -505.363475 (d E = -0.00026) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3443306E-03 (-0.5010405E-02) number of electron 320.0000006 magnetization augmentation part 24.3000351 magnetization free energy = -0.499943019748E+03 energy without entropy= -0.499943019748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9847752E-04 (-0.1154135E-03) number of electron 320.0000006 magnetization augmentation part 24.3004674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8059 0.8059 free energy = -0.499943118226E+03 energy without entropy= -0.499943118226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6145659E-05 (-0.2432740E-05) number of electron 320.0000006 magnetization augmentation part 24.3004674 magnetization free energy = -0.499943112080E+03 energy without entropy= -0.499943112080E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6519 2 -41.6519 3 -44.3704 4 -44.3704 5 -99.7756 6 -96.7117 7 -99.7756 8 -96.7117 9 -79.4871 10 -76.2027 11 -79.4871 12 -76.2027 13 -79.8738 14 -76.2250 15 -79.8738 16 -76.2250 17 -79.1278 18 -76.7552 19 -79.1278 20 -76.7552 21 -79.4964 22 -76.5203 23 -79.4964 24 -76.5203 25 -78.5536 26 -76.9439 27 -78.5536 28 -76.9439 29 -78.0632 30 -77.0149 31 -78.0632 32 -77.0149 33 -77.8366 34 -77.3690 35 -77.8366 36 -77.3690 37 -80.4434 38 -80.4194 39 -80.4434 40 -80.4194 41 -80.4969 42 -80.3463 43 -80.4969 44 -80.3463 45 -81.2441 46 -79.6257 47 -81.2441 48 -79.6257 49 -42.4778 50 -39.9195 51 -42.4778 52 -39.9195 53 -42.1832 54 -39.9182 55 -42.1832 56 -39.9182 57 -41.0969 58 -40.3647 59 -41.0969 60 -40.3647 61 -42.0850 62 -40.3304 63 -42.0850 64 -40.3304 65 -41.7977 66 -40.1852 67 -41.7977 68 -40.1852 69 -40.6392 70 -40.9313 71 -40.6392 72 -40.9313 73 -43.3584 74 -43.9059 75 -43.3584 76 -43.9059 77 -43.7757 78 -43.7878 79 -43.7757 80 -43.7878 81 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-.191E+03 -.441E+02 0.770E+02 0.191E+03 0.426E+01 -.718E+01 0.181E+00 -.328E-03 -.326E-03 -.292E-03 0.369E+02 0.152E+02 -.864E+01 -.435E+02 -.173E+02 0.502E+01 0.662E+01 0.206E+01 0.358E+01 0.203E-04 0.235E-03 -.127E-02 0.351E+02 0.477E+02 -.243E+03 -.387E+02 -.529E+02 0.249E+03 0.356E+01 0.523E+01 -.556E+01 -.584E-03 -.186E-05 -.842E-04 -.339E+02 0.183E+02 -.425E+01 0.403E+02 -.206E+02 0.315E-02 -.635E+01 0.230E+01 0.421E+01 -.103E-03 0.245E-03 -.139E-02 0.351E+02 0.477E+02 -.243E+03 -.387E+02 -.529E+02 0.249E+03 0.356E+01 0.523E+01 -.556E+01 -.584E-03 -.186E-05 -.842E-04 -.339E+02 0.183E+02 -.425E+01 0.403E+02 -.206E+02 0.315E-02 -.635E+01 0.230E+01 0.421E+01 -.103E-03 0.245E-03 -.139E-02 ----------------------------------------------------------------------------------------------- -.613E+02 -.764E+01 0.197E+03 -.377E-12 -.249E-13 -.212E-11 0.613E+02 0.759E+01 -.197E+03 0.288E-01 0.544E-01 0.516E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10631 9.66746 15.14314 0.003516 -0.001017 0.001559 3.50107 4.71716 15.14314 0.003516 -0.001017 0.001559 6.76563 9.21629 21.24001 0.010350 0.006249 -0.000767 3.16039 4.26600 21.24001 0.010350 0.006249 -0.000767 3.17109 8.27111 19.03798 -0.001110 -0.004176 -0.002754 4.15026 1.25388 12.81059 0.006003 -0.028404 0.010287 6.77633 3.32081 19.03798 -0.001110 -0.004176 -0.002754 0.54503 6.20418 12.81059 0.006003 -0.028404 0.010287 0.81107 2.52431 18.92178 -0.014056 0.011463 0.002917 6.64283 6.91622 12.18262 -0.009994 0.005148 -0.005482 4.41630 7.47460 18.92178 -0.014056 0.011463 0.002917 3.03760 1.96592 12.18262 -0.009994 0.005148 -0.005482 3.12121 8.77935 20.53153 0.001919 -0.006179 -0.002671 4.44127 -0.04152 12.19415 -0.001031 0.013000 0.003120 6.72645 3.82905 20.53153 0.001919 -0.006179 -0.002671 0.83603 4.90878 12.19415 -0.001031 0.013000 0.003120 3.15547 9.45829 18.20899 -0.004543 -0.008668 0.002958 3.73507 0.95887 14.29646 0.001561 0.002071 0.000340 6.76070 4.50799 18.20899 -0.004543 -0.008668 0.002958 0.12984 5.90916 14.29646 0.001561 0.002071 0.000340 2.00124 7.37976 18.83491 0.014443 0.008440 0.004572 5.36502 2.12877 12.87542 -0.004793 -0.001065 -0.006181 5.60647 2.42947 18.83491 0.014443 0.008440 0.004572 1.75979 7.07907 12.87542 -0.004793 -0.001065 -0.006181 1.00190 0.53159 16.79749 0.000260 -0.003328 -0.004388 5.76340 8.54574 13.98118 -0.001587 -0.001353 0.001088 4.60713 5.48189 16.79749 0.000260 -0.003328 -0.004388 2.15816 3.59544 13.98118 -0.001587 -0.001353 0.001088 1.74909 4.99028 16.24467 0.000550 0.013325 0.017629 5.04291 4.56983 13.89917 0.001566 -0.008362 -0.006623 5.35433 0.03998 16.24467 0.000550 0.013325 0.017629 1.43768 9.52013 13.89917 0.001566 -0.008362 -0.006623 0.58517 7.80573 16.00099 -0.006235 -0.019878 -0.017950 7.04732 1.89791 14.77751 -0.002487 -0.003325 0.001729 4.19041 2.85543 16.00099 -0.006235 -0.019878 -0.017950 3.44209 6.84821 14.77751 -0.002487 -0.003325 0.001729 1.10596 0.64747 20.74139 -0.005333 -0.000449 0.001941 1.04608 7.89354 21.99609 0.000322 -0.014958 -0.001221 4.71120 5.59777 20.74139 -0.005333 -0.000449 0.001941 4.65131 2.94325 21.99609 0.000322 -0.014958 -0.001221 1.58835 5.57837 20.65716 0.004656 0.001891 0.008540 1.64568 3.02278 21.99933 -0.002252 -0.007414 0.002109 5.19359 0.62808 20.65716 0.004656 0.001891 0.008540 5.25091 7.97307 21.99933 -0.002252 -0.007414 0.002109 3.02985 5.26149 23.13874 0.013309 0.003227 -0.012186 3.20755 3.44377 19.41571 0.001830 0.019576 0.029287 6.63508 0.31119 23.13874 0.013309 0.003227 -0.012186 6.81278 8.39407 19.41571 0.001830 0.019576 0.029287 1.11868 1.49524 16.74339 0.003243 -0.017646 0.000954 6.16369 7.89103 13.31322 -0.002648 0.002328 -0.004919 4.72391 6.44553 16.74339 0.003243 -0.017646 0.000954 2.55846 2.94074 13.31322 -0.002648 0.002328 -0.004919 1.82611 0.15985 17.17945 -0.013301 0.019004 -0.001782 5.20952 9.08783 13.31974 0.000578 -0.002054 -0.002235 5.43135 5.11014 17.17945 -0.013301 0.019004 -0.001782 1.60428 4.13754 13.31974 0.000578 -0.002054 -0.002235 1.07565 5.17423 15.51961 -0.001482 0.003502 -0.006756 5.89758 5.06695 14.00662 0.009799 0.010652 0.004956 4.68088 0.22394 15.51961 -0.001482 0.003502 -0.006756 2.29235 0.11665 14.00662 0.009799 0.010652 0.004956 1.70392 5.77728 16.81736 -0.003227 -0.024108 -0.023447 5.19489 3.77170 13.32709 -0.008646 -0.015137 -0.004391 5.30915 0.82699 16.81736 -0.003227 -0.024108 -0.023447 1.58966 8.72199 13.32709 -0.008646 -0.015137 -0.004391 1.54262 7.86907 15.79563 0.001018 0.004076 0.002973 6.41328 1.99529 13.98128 -0.000855 -0.000547 -0.003234 5.14785 2.91877 15.79563 0.001018 0.004076 0.002973 2.80804 6.94558 13.98128 -0.000855 -0.000547 -0.003234 0.29053 7.10051 15.31915 -0.002771 0.009213 0.005559 0.65583 2.38195 14.50328 0.003300 -0.001777 -0.003973 3.89577 2.15022 15.31915 -0.002771 0.009213 0.005559 4.26107 7.33224 14.50328 0.003300 -0.001777 -0.003973 0.96582 1.24608 19.93872 -0.000642 0.004848 -0.003240 0.98294 6.99113 21.58282 0.006252 0.015383 0.007650 4.57106 6.19638 19.93872 -0.000642 0.004848 -0.003240 4.58817 2.04084 21.58282 0.006252 0.015383 0.007650 1.91684 0.09899 20.54413 0.006950 -0.003277 0.003381 1.88719 8.21967 21.56338 0.002387 0.006736 0.003565 5.52208 5.04929 20.54413 0.006950 -0.003277 0.003381 5.49243 3.26937 21.56338 0.002387 0.006736 0.003565 0.76868 5.04556 20.46941 -0.001918 -0.001291 -0.000539 0.79807 3.31256 21.55915 0.001412 -0.001901 -0.001431 4.37391 0.09527 20.46941 -0.001918 -0.001291 -0.000539 4.40330 8.26286 21.55915 0.001412 -0.001901 -0.001431 1.76031 6.16310 19.84553 0.010486 0.003998 0.000669 1.66138 2.06317 21.74918 -0.004420 0.013657 0.003297 5.36555 1.21281 19.84553 0.010486 0.003998 0.000669 5.26661 7.01346 21.74918 -0.004420 0.013657 0.003297 2.51169 6.08840 23.13109 -0.005690 0.010548 0.007519 2.37408 3.17401 18.95755 -0.032855 -0.000845 -0.007846 6.11692 1.13811 23.13109 -0.005690 0.010548 0.007519 5.97932 8.12430 18.95755 -0.032855 -0.000845 -0.007846 6.20240 9.62601 23.78497 -0.003502 -0.001621 0.005826 0.38508 8.10330 18.89177 0.029666 -0.009552 -0.010408 2.59717 4.67572 23.78497 -0.003502 -0.001621 0.005826 3.99031 3.15301 18.89177 0.029666 -0.009552 -0.010408 ----------------------------------------------------------------------------------- total drift: -0.002178 0.000289 -0.005083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3635672156 eV energy without entropy= -505.3635672156 energy(sigma->0) = -505.36356722 d Force = 0.6307351E-04[ 0.638E-04, 0.623E-04] d Energy = 0.8532614E-04-0.223E-04 d Force = 0.9553477E+01[ 0.955E+01, 0.955E+01] d Ewald = 0.9553477E+01-0.212E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4092453E-03 (-0.1980372E-01) number of electron 320.0000004 magnetization augmentation part 24.2999041 magnetization free energy = -0.499943527471E+03 energy without entropy= -0.499943527471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3734474E-03 (-0.4327135E-03) number of electron 320.0000004 magnetization augmentation part 24.3007172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8175 0.8175 free energy = -0.499943900918E+03 energy without entropy= -0.499943900918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1938518E-04 (-0.8590685E-05) number of electron 320.0000004 magnetization augmentation part 24.3001133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 1.0356 1.5571 free energy = -0.499943881533E+03 energy without entropy= -0.499943881533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6410301E-05 (-0.7819618E-05) number of electron 320.0000004 magnetization augmentation part 24.3001133 magnetization free energy = -0.499943875123E+03 energy without entropy= -0.499943875123E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6528 2 -41.6528 3 -44.3709 4 -44.3709 5 -99.7771 6 -96.7120 7 -99.7771 8 -96.7120 9 -79.4893 10 -76.2018 11 -79.4893 12 -76.2018 13 -79.8714 14 -76.2194 15 -79.8714 16 -76.2194 17 -79.1298 18 -76.7563 19 -79.1298 20 -76.7563 21 -79.4983 22 -76.5216 23 -79.4983 24 -76.5216 25 -78.5549 26 -76.9451 27 -78.5549 28 -76.9451 29 -78.0643 30 -77.0163 31 -78.0643 32 -77.0163 33 -77.8373 34 -77.3718 35 -77.8373 36 -77.3718 37 -80.4431 38 -80.4176 39 -80.4431 40 -80.4176 41 -80.4960 42 -80.3445 43 -80.4960 44 -80.3445 45 -81.2439 46 -79.6266 47 -81.2439 48 -79.6266 49 -42.4798 50 -39.9218 51 -42.4798 52 -39.9218 53 -42.1838 54 -39.9179 55 -42.1838 56 -39.9179 57 -41.0981 58 -40.3670 59 -41.0981 60 -40.3670 61 -42.0856 62 -40.3370 63 -42.0856 64 -40.3370 65 -41.7992 66 -40.1875 67 -41.7992 68 -40.1875 69 -40.6359 70 -40.9356 71 -40.6359 72 -40.9356 73 -43.3569 74 -43.9061 75 -43.3569 76 -43.9061 77 -43.7780 78 -43.7844 79 -43.7780 80 -43.7844 81 -43.8935 82 -43.7563 83 -43.8935 84 -43.7563 85 -43.3155 86 -43.8169 87 -43.3155 88 -43.8169 89 -45.0198 90 -42.9691 91 -45.0198 92 -42.9691 93 -45.0657 94 -43.0202 95 -45.0657 96 -43.0202 E-fermi : -2.3330 XC(G=0): -4.2222 alpha+bet : -3.1374 Fermi energy: -2.3329789064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2144 2.00000 2 -28.1957 2.00000 3 -25.9600 2.00000 4 -25.9460 2.00000 5 -25.4364 2.00000 6 -25.3485 2.00000 7 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XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80315.84028 80751.97076-87367.07518 -476.68797 146.36949 590.57806 Hartree 85074.49387 85427.43343-79545.04041 -329.92517 76.50489 337.79382 E(xc) -1471.30983 -1470.89008 -1474.24447 -0.53882 0.15366 1.78823 Local ************************162552.19320 797.03730 -202.73510 -885.55535 n-local -841.66633 -836.40208 -859.19977 -2.74315 -2.57450 2.66165 augment 207.77301 208.53381 219.62745 0.39275 -1.44750 -2.52511 Kinetic 6078.95807 6081.12515 6264.98358 8.73784 -15.57291 -44.53010 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80254 -6.84690 -5.85526 0.15526 -0.12832 0.14799 ------------------------------------------------------------------------------------- Total 5.56303 3.77610 -1.87220 -3.57196 0.56972 0.35919 in kB 4.80202 3.25953 -1.61609 -3.08333 0.49178 0.31005 external pressure = 2.15 kB Pullay stress = 0.00 kB VOLUME 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0.477E+02 -.243E+03 -.387E+02 -.529E+02 0.249E+03 0.356E+01 0.524E+01 -.557E+01 0.142E-04 0.119E-03 0.105E-04 -.339E+02 0.183E+02 -.424E+01 0.403E+02 -.206E+02 -.103E-01 -.636E+01 0.230E+01 0.421E+01 -.562E-03 0.370E-03 -.367E-03 ----------------------------------------------------------------------------------------------- -.614E+02 -.751E+01 0.197E+03 0.711E-13 0.217E-12 0.560E-12 0.614E+02 0.752E+01 -.197E+03 -.128E-01 0.503E-02 -.373E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10588 9.66695 15.14279 0.005895 -0.001153 -0.001967 3.50064 4.71666 15.14279 0.005895 -0.001153 -0.001967 6.76582 9.21678 21.24077 0.011498 0.005538 -0.002240 3.16058 4.26649 21.24077 0.011498 0.005538 -0.002240 3.17130 8.27166 19.03802 -0.006317 -0.006449 0.011647 4.14961 1.25351 12.80991 0.018481 -0.047812 0.008327 6.77654 3.32136 19.03802 -0.006317 -0.006449 0.011647 0.54438 6.20381 12.80991 0.018481 -0.047812 0.008327 0.81120 2.52468 18.92193 -0.017113 0.011383 0.000519 6.64204 6.91543 12.18202 -0.009564 0.009870 -0.004207 4.41644 7.47498 18.92193 -0.017113 0.011383 0.000519 3.03680 1.96514 12.18202 -0.009564 0.009870 -0.004207 3.12157 8.78028 20.53193 0.001632 -0.014390 -0.014880 4.44044 -0.04250 12.19378 -0.002324 0.033780 0.010413 6.72681 3.82999 20.53193 0.001632 -0.014390 -0.014880 0.83520 4.90780 12.19378 -0.002324 0.033780 0.010413 3.15561 9.45890 18.20913 -0.005851 -0.011656 0.000387 3.73494 0.95856 14.29617 0.001843 0.007048 -0.001708 6.76084 4.50860 18.20913 -0.005851 -0.011656 0.000387 0.12971 5.90886 14.29617 0.001843 0.007048 -0.001708 2.00122 7.38017 18.83536 0.022370 0.013601 0.002486 5.36457 2.12830 12.87437 -0.010643 -0.003544 -0.003992 5.60645 2.42988 18.83536 0.022370 0.013601 0.002486 1.75934 7.07859 12.87437 -0.010643 -0.003544 -0.003992 1.00157 0.53147 16.79720 0.003060 -0.007241 -0.002294 5.76316 8.54556 13.98026 0.002393 -0.002856 0.014817 4.60680 5.48177 16.79720 0.003060 -0.007241 -0.002294 2.15793 3.59526 13.98026 0.002393 -0.002856 0.014817 1.74892 4.98976 16.24420 0.001546 0.018158 0.024119 5.04319 4.56898 13.89911 -0.008623 0.008753 0.007499 5.35416 0.03946 16.24420 0.001546 0.018158 0.024119 1.43796 9.51928 13.89911 -0.008623 0.008753 0.007499 0.58473 7.80563 16.00071 -0.009647 -0.027610 -0.022152 7.04687 1.89725 14.77626 -0.002297 -0.008118 0.014821 4.18996 2.85534 16.00071 -0.009647 -0.027610 -0.022152 3.44163 6.84755 14.77626 -0.002297 -0.008118 0.014821 1.10651 0.64820 20.74198 -0.020525 0.006925 -0.005873 1.04651 7.89405 21.99660 0.005326 -0.008804 -0.002216 4.71174 5.59850 20.74198 -0.020525 0.006925 -0.005873 4.65174 2.94375 21.99660 0.005326 -0.008804 -0.002216 1.58846 5.57899 20.65778 0.019667 0.009508 0.005629 1.64597 3.02315 21.99974 -0.007922 -0.000897 0.001453 5.19369 0.62869 20.65778 0.019667 0.009508 0.005629 5.25121 7.97344 21.99974 -0.007922 -0.000897 0.001453 3.03051 5.26159 23.13929 0.005400 0.025550 -0.018462 3.20762 3.44361 19.41657 0.004359 0.024322 0.033531 6.63574 0.31129 23.13929 0.005400 0.025550 -0.018462 6.81285 8.39390 19.41657 0.004359 0.024322 0.033531 1.11837 1.49507 16.74307 0.004121 -0.015614 0.000927 6.16332 7.89069 13.31268 -0.001836 0.000867 -0.008074 4.72361 6.44537 16.74307 0.004121 -0.015614 0.000927 2.55809 2.94040 13.31268 -0.001836 0.000867 -0.008074 1.82568 0.15967 17.17958 -0.016930 0.021405 -0.004329 5.20896 9.08734 13.31909 -0.002607 0.001897 -0.007569 5.43092 5.10996 17.17958 -0.016930 0.021405 -0.004329 1.60372 4.13704 13.31909 -0.002607 0.001897 -0.007569 1.07560 5.17364 15.51907 -0.003720 0.004848 -0.008012 5.89758 5.06634 14.00653 0.014107 0.012649 0.005041 4.68083 0.22334 15.51907 -0.003720 0.004848 -0.008012 2.29234 0.11604 14.00653 0.014107 0.012649 0.005041 1.70368 5.77682 16.81701 -0.003611 -0.029053 -0.027650 5.19503 3.77154 13.32702 -0.005524 -0.031548 -0.017386 5.30892 0.82653 16.81701 -0.003611 -0.029053 -0.027650 1.58980 8.72184 13.32702 -0.005524 -0.031548 -0.017386 1.54212 7.86888 15.79542 0.003536 0.004867 0.002329 6.41295 1.99473 13.98025 -0.004600 0.000010 -0.009041 5.14736 2.91859 15.79542 0.003536 0.004867 0.002329 2.80771 6.94502 13.98025 -0.004600 0.000010 -0.009041 0.29026 7.10008 15.31868 -0.001465 0.013620 0.009785 0.65542 2.38101 14.50245 0.008644 0.002113 -0.007276 3.89550 2.14979 15.31868 -0.001465 0.013620 0.009785 4.26065 7.33131 14.50245 0.008644 0.002113 -0.007276 0.96603 1.24643 19.93882 -0.000105 0.002059 0.004315 0.98363 6.99173 21.58338 0.004962 0.010389 0.005034 4.57126 6.19673 19.93882 -0.000105 0.002059 0.004315 4.58887 2.04144 21.58338 0.004962 0.010389 0.005034 1.91684 0.09964 20.54431 0.017904 -0.010230 0.002673 1.88774 8.22041 21.56390 -0.002433 0.005022 0.005195 5.52208 5.04993 20.54431 0.017904 -0.010230 0.002673 5.49297 3.27012 21.56390 -0.002433 0.005022 0.005195 0.76921 5.04618 20.46988 -0.014094 -0.008435 -0.002770 0.79825 3.31306 21.55952 0.005384 -0.004069 -0.000129 4.37445 0.09589 20.46988 -0.014094 -0.008435 -0.002770 4.40348 8.26335 21.55952 0.005384 -0.004069 -0.000129 1.76072 6.16357 19.84594 0.008948 0.002089 0.004728 1.66169 2.06361 21.74981 -0.004667 0.009061 0.000779 5.36596 1.21328 19.84594 0.008948 0.002089 0.004728 5.26693 7.01390 21.74981 -0.004667 0.009061 0.000779 2.51258 6.08914 23.13189 0.004244 -0.006468 0.007771 2.37448 3.17390 18.95819 -0.040209 -0.002132 -0.010622 6.11782 1.13884 23.13189 0.004244 -0.006468 0.007771 5.97971 8.12419 18.95819 -0.040209 -0.002132 -0.010622 6.20307 9.62636 23.78551 -0.007497 -0.006276 0.011168 0.38507 8.10339 18.89260 0.034806 -0.010975 -0.012541 2.59783 4.67607 23.78551 -0.007497 -0.006276 0.011168 3.99031 3.15309 18.89260 0.034806 -0.010975 -0.012541 ----------------------------------------------------------------------------------- total drift: 0.008239 0.013623 0.012196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3636143681 eV energy without entropy= -505.3636143681 energy(sigma->0) = -505.36361437 d Force = 0.5216354E-05[-0.117E-03, 0.128E-03] d Energy = 0.4715247E-04-0.419E-04 d Force = 0.1910564E+02[ 0.191E+02, 0.191E+02] d Ewald = 0.1910564E+02-0.609E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4369086E-03 (-0.4563230E-02) number of electron 320.0000005 magnetization augmentation part 24.2998784 magnetization free energy = -0.499943444624E+03 energy without entropy= -0.499943444624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9119963E-04 (-0.1001819E-03) number of electron 320.0000005 magnetization augmentation part 24.2996103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8009 0.8009 free energy = -0.499943535824E+03 energy without entropy= -0.499943535824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4435613E-05 (-0.1593166E-05) number of electron 320.0000005 magnetization augmentation part 24.2996103 magnetization free energy = -0.499943531388E+03 energy without entropy= -0.499943531388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6531 2 -41.6531 3 -44.3706 4 -44.3706 5 -99.7771 6 -96.7115 7 -99.7771 8 -96.7115 9 -79.4887 10 -76.2019 11 -79.4887 12 -76.2019 13 -79.8728 14 -76.2217 15 -79.8728 16 -76.2217 17 -79.1296 18 -76.7554 19 -79.1296 20 -76.7554 21 -79.4979 22 -76.5204 23 -79.4979 24 -76.5204 25 -78.5556 26 -76.9445 27 -78.5556 28 -76.9445 29 -78.0648 30 -77.0159 31 -78.0648 32 -77.0159 33 -77.8377 34 -77.3714 35 -77.8377 36 -77.3714 37 -80.4432 38 -80.4182 39 -80.4432 40 -80.4182 41 -80.4964 42 -80.3451 43 -80.4964 44 -80.3451 45 -81.2439 46 -79.6267 47 -81.2439 48 -79.6267 49 -42.4802 50 -39.9204 51 -42.4802 52 -39.9204 53 -42.1852 54 -39.9171 55 -42.1852 56 -39.9171 57 -41.0979 58 -40.3661 59 -41.0979 60 -40.3661 61 -42.0874 62 -40.3329 63 -42.0874 64 -40.3329 65 -41.7995 66 -40.1864 67 -41.7995 68 -40.1864 69 -40.6377 70 -40.9348 71 -40.6377 72 -40.9348 73 -43.3581 74 -43.9059 75 -43.3581 76 -43.9059 77 -43.7765 78 -43.7854 79 -43.7765 80 -43.7854 81 -43.8921 82 -43.7575 83 -43.8921 84 -43.7575 85 -43.3164 86 -43.8166 87 -43.3164 88 -43.8166 89 -45.0226 90 -42.9683 91 -45.0226 92 -42.9683 93 -45.0647 94 -43.0198 95 -45.0647 96 -43.0198 E-fermi : -2.3336 XC(G=0): -4.2205 alpha+bet : -3.1374 Fermi energy: -2.3336115377 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2156 2.00000 2 -28.1969 2.00000 3 -25.9606 2.00000 4 -25.9467 2.00000 5 -25.4366 2.00000 6 -25.3487 2.00000 7 -25.2397 2.00000 8 -25.1724 2.00000 9 -25.1646 2.00000 10 -25.1547 2.00000 11 -25.1481 2.00000 12 -24.9212 2.00000 13 -24.8031 2.00000 14 -24.7550 2.00000 15 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1.5136 0.00000 167 2.0319 0.00000 168 2.1170 0.00000 169 2.2536 0.00000 170 2.2619 0.00000 171 2.3703 0.00000 172 2.5158 0.00000 173 2.6548 0.00000 174 2.7574 0.00000 175 2.8949 0.00000 176 3.0002 0.00000 177 3.0830 0.00000 178 3.1242 0.00000 179 3.1667 0.00000 180 3.3072 0.00000 181 3.3453 0.00000 182 3.3887 0.00000 183 3.4538 0.00000 184 3.5778 0.00000 185 3.6209 0.00000 186 3.7839 0.00000 187 3.8307 0.00000 188 3.8909 0.00000 189 3.9360 0.00000 190 4.0139 0.00000 191 4.0277 0.00000 192 4.0895 0.00000 193 4.1769 0.00000 194 4.3110 0.00000 195 4.4073 0.00000 196 4.4315 0.00000 197 4.4740 0.00000 198 4.5842 0.00000 199 4.6492 0.00000 200 4.8503 0.00000 201 4.9322 0.00000 202 5.0493 0.00000 203 5.0669 0.00000 204 5.1168 0.00000 205 5.1370 0.00000 206 5.2617 0.00000 207 5.3135 0.00000 208 5.3421 0.00000 209 5.4207 0.00000 210 5.4774 0.00000 211 5.5450 0.00000 212 5.5622 0.00000 213 5.5757 0.00000 214 5.6532 0.00000 215 5.7214 0.00000 216 5.7913 0.00000 217 5.8762 0.00000 218 5.8969 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-.206E+02 -.387E-02 -.636E+01 0.230E+01 0.421E+01 0.156E-03 -.192E-03 0.941E-03 ----------------------------------------------------------------------------------------------- -.613E+02 -.752E+01 0.197E+03 -.995E-13 0.391E-12 -.600E-12 0.614E+02 0.757E+01 -.197E+03 -.223E-01 -.490E-01 -.266E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10608 9.66719 15.14296 0.004745 -0.001386 -0.000895 3.50085 4.71690 15.14296 0.004745 -0.001386 -0.000895 6.76573 9.21655 21.24040 0.011028 0.005977 -0.000964 3.16049 4.26625 21.24040 0.011028 0.005977 -0.000964 3.17120 8.27140 19.03800 -0.003902 -0.005052 0.006653 4.14992 1.25369 12.81024 0.012460 -0.040322 0.007671 6.77644 3.32110 19.03800 -0.003902 -0.005052 0.006653 0.54469 6.20398 12.81024 0.012460 -0.040322 0.007671 0.81114 2.52450 18.92186 -0.015927 0.012340 0.001593 6.64242 6.91581 12.18231 -0.012254 0.006658 -0.006401 4.41637 7.47480 18.92186 -0.015927 0.012340 0.001593 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0.000824 0.001649 5.35424 0.03971 16.24442 0.001343 0.016597 0.022202 1.43782 9.51968 13.89914 -0.003536 0.000824 0.001649 0.58494 7.80568 16.00084 -0.007340 -0.023735 -0.020412 7.04708 1.89757 14.77686 -0.001007 -0.005949 0.007385 4.19018 2.85538 16.00084 -0.007340 -0.023735 -0.020412 3.44185 6.84786 14.77686 -0.001007 -0.005949 0.007385 1.10625 0.64785 20.74170 -0.013394 0.004578 -0.001962 1.04630 7.89381 21.99635 0.002601 -0.012061 -0.001040 4.71148 5.59815 20.74170 -0.013394 0.004578 -0.001962 4.65154 2.94351 21.99635 0.002601 -0.012061 -0.001040 1.58841 5.57869 20.65748 0.012773 0.006722 0.007619 1.64583 3.02297 21.99954 -0.004962 -0.003488 0.002497 5.19364 0.62840 20.65748 0.012773 0.006722 0.007619 5.25107 7.97326 21.99954 -0.004962 -0.003488 0.002497 3.03019 5.26154 23.13903 0.009779 0.016055 -0.014896 3.20758 3.44369 19.41616 0.003190 0.021747 0.031452 6.63543 0.31124 23.13903 0.009779 0.016055 -0.014896 6.81282 8.39398 19.41616 0.003190 0.021747 0.031452 1.11852 1.49515 16.74322 0.003750 -0.016733 0.000967 6.16350 7.89085 13.31294 -0.002370 0.001483 -0.006758 4.72376 6.44545 16.74322 0.003750 -0.016733 0.000967 2.55826 2.94056 13.31294 -0.002370 0.001483 -0.006758 1.82589 0.15975 17.17952 -0.015366 0.020412 -0.003182 5.20923 9.08757 13.31940 -0.001533 0.000168 -0.005556 5.43112 5.11005 17.17952 -0.015366 0.020412 -0.003182 1.60399 4.13728 13.31940 -0.001533 0.000168 -0.005556 1.07562 5.17392 15.51933 -0.002939 0.004252 -0.007882 5.89758 5.06663 14.00657 0.012408 0.011573 0.004975 4.68086 0.22363 15.51933 -0.002939 0.004252 -0.007882 2.29234 0.11634 14.00657 0.012408 0.011573 0.004975 1.70379 5.77704 16.81718 -0.003561 -0.027043 -0.025985 5.19497 3.77162 13.32705 -0.006911 -0.024183 -0.011579 5.30903 0.82675 16.81718 -0.003561 -0.027043 -0.025985 1.58973 8.72191 13.32705 -0.006911 -0.024183 -0.011579 1.54236 7.86897 15.79552 0.001898 0.004526 0.002447 6.41311 1.99500 13.98074 -0.002998 -0.000518 -0.006727 5.14759 2.91868 15.79552 0.001898 0.004526 0.002447 2.80787 6.94529 13.98074 -0.002998 -0.000518 -0.006727 0.29039 7.10029 15.31891 -0.002201 0.011421 0.007538 0.65562 2.38146 14.50285 0.005849 -0.000024 -0.006177 3.89563 2.14999 15.31891 -0.002201 0.011421 0.007538 4.26085 7.33176 14.50285 0.005849 -0.000024 -0.006177 0.96593 1.24626 19.93877 -0.000094 0.003445 0.001336 0.98330 6.99145 21.58311 0.005823 0.012848 0.006383 4.57116 6.19656 19.93877 -0.000094 0.003445 0.001336 4.58853 2.04115 21.58311 0.005823 0.012848 0.006383 1.91684 0.09933 20.54422 0.013183 -0.006718 0.003328 1.88748 8.22006 21.56365 0.000021 0.006055 0.004782 5.52208 5.04962 20.54422 0.013183 -0.006718 0.003328 5.49271 3.26976 21.56365 0.000021 0.006055 0.004782 0.76895 5.04589 20.46966 -0.008600 -0.004951 -0.001367 0.79816 3.31282 21.55935 0.003566 -0.002841 -0.000558 4.37419 0.09559 20.46966 -0.008600 -0.004951 -0.001367 4.40340 8.26311 21.55935 0.003566 -0.002841 -0.000558 1.76053 6.16335 19.84574 0.009646 0.003106 0.003379 1.66154 2.06340 21.74951 -0.004436 0.011129 0.002066 5.36576 1.21305 19.84574 0.009646 0.003106 0.003379 5.26678 7.01369 21.74951 -0.004436 0.011129 0.002066 2.51215 6.08879 23.13151 -0.000007 0.001800 0.008022 2.37429 3.17395 18.95788 -0.036624 -0.001648 -0.008921 6.11739 1.13849 23.13151 -0.000007 0.001800 0.008022 5.97952 8.12425 18.95788 -0.036624 -0.001648 -0.008921 6.20275 9.62620 23.78525 -0.005259 -0.003995 0.009044 0.38508 8.10335 18.89221 0.032394 -0.010430 -0.011106 2.59751 4.67590 23.78525 -0.005259 -0.003995 0.009044 3.99031 3.15305 18.89221 0.032394 -0.010430 -0.011106 ----------------------------------------------------------------------------------- total drift: 0.001120 0.002790 0.000438 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3636133347 eV energy without entropy= -505.3636133347 energy(sigma->0) = -505.36361333 d Force = 0.1672660E-04[-0.227E-04, 0.561E-04] d Energy =-0.1033411E-05 0.178E-04 d Force =-0.9145636E+01[-0.915E+01,-0.915E+01] d Ewald =-0.9145636E+01 0.693E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6937308E-03 (-0.1474361E-01) number of electron 320.0000004 magnetization augmentation part 24.3000729 magnetization free energy = -0.499944229555E+03 energy without entropy= -0.499944229555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3055635E-03 (-0.3453853E-03) number of electron 320.0000004 magnetization augmentation part 24.3003392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 0.9395 free energy = -0.499944535118E+03 energy without entropy= -0.499944535118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2101278E-04 (-0.7408416E-05) number of electron 320.0000004 magnetization augmentation part 24.2999693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 1.0041 1.6074 free energy = -0.499944514106E+03 energy without entropy= -0.499944514106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3920613E-05 (-0.4710365E-05) number of electron 320.0000004 magnetization augmentation part 24.2999693 magnetization free energy = -0.499944510185E+03 energy without entropy= -0.499944510185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6533 2 -41.6533 3 -44.3696 4 -44.3696 5 -99.7765 6 -96.7120 7 -99.7765 8 -96.7120 9 -79.4902 10 -76.1972 11 -79.4902 12 -76.1972 13 -79.8712 14 -76.2259 15 -79.8712 16 -76.2259 17 -79.1286 18 -76.7569 19 -79.1286 20 -76.7569 21 -79.4995 22 -76.5204 23 -79.4995 24 -76.5204 25 -78.5566 26 -76.9448 27 -78.5566 28 -76.9448 29 -78.0650 30 -77.0155 31 -78.0650 32 -77.0155 33 -77.8386 34 -77.3716 35 -77.8386 36 -77.3716 37 -80.4422 38 -80.4174 39 -80.4422 40 -80.4174 41 -80.4944 42 -80.3441 43 -80.4944 44 -80.3441 45 -81.2436 46 -79.6244 47 -81.2436 48 -79.6244 49 -42.4833 50 -39.9200 51 -42.4833 52 -39.9200 53 -42.1886 54 -39.9186 55 -42.1886 56 -39.9186 57 -41.0955 58 -40.3641 59 -41.0955 60 -40.3641 61 -42.0967 62 -40.3341 63 -42.0967 64 -40.3341 65 -41.7994 66 -40.1864 67 -41.7994 68 -40.1864 69 -40.6418 70 -40.9346 71 -40.6418 72 -40.9346 73 -43.3568 74 -43.9097 75 -43.3568 76 -43.9097 77 -43.7744 78 -43.7835 79 -43.7744 80 -43.7835 81 -43.8895 82 -43.7562 83 -43.8895 84 -43.7562 85 -43.3144 86 -43.8188 87 -43.3144 88 -43.8188 89 -45.0190 90 -42.9594 91 -45.0190 92 -42.9594 93 -45.0602 94 -43.0108 95 -45.0602 96 -43.0108 E-fermi : -2.3328 XC(G=0): -4.2184 alpha+bet : -3.1374 Fermi energy: -2.3327774618 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2171 2.00000 2 -28.1984 2.00000 3 -25.9578 2.00000 4 -25.9437 2.00000 5 -25.4358 2.00000 6 -25.3479 2.00000 7 -25.2387 2.00000 8 -25.1718 2.00000 9 -25.1639 2.00000 10 -25.1540 2.00000 11 -25.1476 2.00000 12 -24.9201 2.00000 13 -24.8020 2.00000 14 -24.7543 2.00000 15 -24.3471 2.00000 16 -24.3417 2.00000 17 -24.0919 2.00000 18 -24.0615 2.00000 19 -24.0455 2.00000 20 -24.0309 2.00000 21 -23.8074 2.00000 22 -23.7132 2.00000 23 -23.2803 2.00000 24 -23.2614 2.00000 25 -22.8372 2.00000 26 -22.8182 2.00000 27 -22.5118 2.00000 28 -22.4766 2.00000 29 -22.0133 2.00000 30 -21.9999 2.00000 31 -21.7808 2.00000 32 -21.7313 2.00000 33 -21.6262 2.00000 34 -21.5665 2.00000 35 -21.1241 2.00000 36 -20.9525 2.00000 37 -20.9017 2.00000 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2.59798 4.67613 23.78582 0.002386 0.005655 -0.002809 3.99076 3.15297 18.89272 0.011585 -0.001477 0.005547 ----------------------------------------------------------------------------------- total drift: 0.008899 0.001973 0.005873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3639642132 eV energy without entropy= -505.3639642132 energy(sigma->0) = -505.36396421 d Force = 0.3256979E-03[ 0.139E-03, 0.512E-03] d Energy = 0.3508785E-03-0.252E-04 d Force = 0.1487371E+02[ 0.149E+02, 0.149E+02] d Ewald = 0.1487372E+02-0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000351 1 .order -0.000326 -0.000512 -0.000139 (g-gl).g = 0.110E-02 g.g = 0.162E-02 gl.gl = 0.157E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.187E-03 gamma = 0.70280 trial = 0.29236 opt step = 0.40133 (harmonic = 0.40133) maximal distance =0.00156073 next E = -505.363965 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2445272E-03 (-0.2044001E-02) number of electron 320.0000004 magnetization augmentation part 24.2999827 magnetization free energy = -0.499944758633E+03 energy without entropy= -0.499944758633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4050529E-04 (-0.4776244E-04) number of electron 320.0000004 magnetization augmentation part 24.3001046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 0.9699 free energy = -0.499944799138E+03 energy without entropy= -0.499944799138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3204339E-05 (-0.1183362E-05) number of electron 320.0000004 magnetization augmentation part 24.3001046 magnetization free energy = -0.499944795934E+03 energy without entropy= -0.499944795934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6535 2 -41.6535 3 -44.3691 4 -44.3691 5 -99.7766 6 -96.7119 7 -99.7766 8 -96.7119 9 -79.4903 10 -76.1971 11 -79.4903 12 -76.1971 13 -79.8709 14 -76.2294 15 -79.8709 16 -76.2294 17 -79.1284 18 -76.7569 19 -79.1284 20 -76.7569 21 -79.4994 22 -76.5183 23 -79.4994 24 -76.5183 25 -78.5574 26 -76.9439 27 -78.5574 28 -76.9439 29 -78.0650 30 -77.0149 31 -78.0650 32 -77.0149 33 -77.8385 34 -77.3707 35 -77.8385 36 -77.3707 37 -80.4419 38 -80.4173 39 -80.4419 40 -80.4173 41 -80.4939 42 -80.3441 43 -80.4939 44 -80.3441 45 -81.2441 46 -79.6238 47 -81.2441 48 -79.6238 49 -42.4848 50 -39.9199 51 -42.4848 52 -39.9199 53 -42.1902 54 -39.9189 55 -42.1902 56 -39.9189 57 -41.0946 58 -40.3632 59 -41.0946 60 -40.3632 61 -42.1006 62 -40.3344 63 -42.1006 64 -40.3344 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----------------------------------------------------------------------------------------------- -.613E+02 -.778E+01 0.197E+03 0.234E-12 -.583E-12 0.117E-11 0.613E+02 0.780E+01 -.197E+03 0.299E-01 -.113E-01 0.788E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10570 9.66661 15.14256 0.005818 -0.000634 -0.003272 3.50047 4.71631 15.14256 0.005818 -0.000634 -0.003272 6.76615 9.21721 21.24123 0.009813 0.005521 -0.000604 3.16092 4.26691 21.24123 0.009813 0.005521 -0.000604 3.17136 8.27191 19.03819 -0.004678 0.012237 0.013739 4.14944 1.25250 12.80964 -0.017029 0.021404 0.004162 6.77660 3.32162 19.03819 -0.004678 0.012237 0.013739 0.54421 6.20279 12.80964 -0.017029 0.021404 0.004162 0.81098 2.52516 18.92206 -0.001391 0.003083 -0.001362 6.64129 6.91507 12.18151 0.014246 -0.012489 0.011218 4.41622 7.47545 18.92206 -0.001391 0.003083 -0.001362 3.03606 1.96477 12.18151 0.014246 -0.012489 0.011218 3.12185 8.78069 20.53198 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-0.021207 1.43806 9.51875 13.89910 0.000584 0.008114 0.006586 0.58430 7.80511 16.00013 -0.002306 -0.011722 -0.007677 7.04656 1.89672 14.77561 -0.000994 -0.006897 0.008995 4.18954 2.85482 16.00013 -0.002306 -0.011722 -0.007677 3.44132 6.84701 14.77561 -0.000994 -0.006897 0.008995 1.10659 0.64876 20.74232 -0.009113 0.001708 -0.010220 1.04683 7.89413 21.99690 0.012390 0.017145 0.007138 4.71183 5.59905 20.74232 -0.009113 0.001708 -0.010220 4.65206 2.94384 21.99690 0.012390 0.017145 0.007138 1.58877 5.57951 20.65832 0.012230 0.006412 -0.000080 1.64606 3.02331 22.00005 -0.006905 0.014663 0.006643 5.19400 0.62921 20.65832 0.012230 0.006412 -0.000080 5.25130 7.97361 22.00005 -0.006905 0.014663 0.006643 3.03112 5.26197 23.13936 -0.009218 0.014308 0.003669 3.20772 3.44392 19.41772 0.003133 -0.002577 -0.013300 6.63636 0.31167 23.13936 -0.009218 0.014308 0.003669 6.81296 8.39422 19.41772 0.003133 -0.002577 -0.013300 1.11825 1.49464 16.74288 0.003585 -0.002876 -0.000595 6.16304 7.89051 13.31220 0.001119 -0.002830 -0.010874 4.72349 6.44494 16.74288 0.003585 -0.002876 -0.000595 2.55781 2.94021 13.31220 0.001119 -0.002830 -0.010874 1.82511 0.15995 17.17961 -0.002215 0.012397 0.002400 5.20858 9.08703 13.31857 0.001936 -0.002154 -0.002134 5.43035 5.11025 17.17961 -0.002215 0.012397 0.002400 1.60334 4.13673 13.31857 0.001936 -0.002154 -0.002134 1.07551 5.17335 15.51857 0.005062 0.003066 0.002562 5.89781 5.06618 14.00658 0.004977 0.006125 0.003265 4.68075 0.22305 15.51857 0.005062 0.003066 0.002562 2.29258 0.11588 14.00658 0.004977 0.006125 0.003265 1.70346 5.77601 16.81629 -0.005936 0.014834 0.005000 5.19498 3.77097 13.32675 -0.005884 -0.026511 -0.013761 5.30870 0.82572 16.81629 -0.005936 0.014834 0.005000 1.58975 8.72127 13.32675 -0.005884 -0.026511 -0.013761 1.54185 7.86885 15.79534 -0.000593 0.002942 0.001537 6.41268 1.99437 13.97948 -0.003802 -0.000785 -0.007504 5.14708 2.91856 15.79534 -0.000593 0.002942 0.001537 2.80745 6.94466 13.97948 -0.003802 -0.000785 -0.007504 0.29005 7.10003 15.31853 -0.004428 0.002618 -0.001699 0.65526 2.38042 14.50181 0.005475 0.000258 -0.006152 3.89528 2.14973 15.31853 -0.004428 0.002618 -0.001699 4.26050 7.33072 14.50181 0.005475 0.000258 -0.006152 0.96616 1.24672 19.93891 -0.000097 0.001094 0.007550 0.98418 6.99236 21.58386 0.003127 -0.010074 -0.004475 4.57139 6.19702 19.93891 -0.000097 0.001094 0.007550 4.58942 2.04207 21.58386 0.003127 -0.010074 -0.004475 1.91710 0.09991 20.54449 0.009265 -0.003884 0.005608 1.88808 8.22100 21.56433 -0.006775 0.002078 0.007300 5.52233 5.05021 20.54449 0.009265 -0.003884 0.005608 5.49332 3.27070 21.56433 -0.006775 0.002078 0.007300 0.76938 5.04648 20.47016 -0.005453 -0.002722 -0.000115 0.79844 3.31331 21.55975 0.005584 -0.003753 0.000041 4.37462 0.09619 20.47016 -0.005453 -0.002722 -0.000115 4.40367 8.26361 21.55975 0.005584 -0.003753 0.000041 1.76117 6.16393 19.84626 0.007643 -0.000682 0.009624 1.66180 2.06410 21.75024 -0.003813 -0.003878 -0.002567 5.36640 1.21363 19.84626 0.007643 -0.000682 0.009624 5.26704 7.01439 21.75024 -0.003813 -0.003878 -0.002567 2.51315 6.08964 23.13255 0.007843 -0.010499 0.006323 2.37402 3.17380 18.95843 -0.008258 0.009939 0.011122 6.11838 1.13935 23.13255 0.007843 -0.010499 0.006323 5.97926 8.12410 18.95843 -0.008258 0.009939 0.011122 6.20339 9.62651 23.78603 0.005565 0.009279 -0.007125 0.38570 8.10324 18.89291 0.004203 0.001749 0.011884 2.59815 4.67621 23.78603 0.005565 0.009279 -0.007125 3.99093 3.15294 18.89291 0.004203 0.001749 0.011884 ----------------------------------------------------------------------------------- total drift: -0.000853 0.003623 -0.000667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3640158804 eV energy without entropy= -505.3640158804 energy(sigma->0) = -505.36401588 d Force = 0.4171770E-04[ 0.316E-04, 0.518E-04] d Energy = 0.5166723E-04-0.995E-05 d Force = 0.5543138E+01[ 0.554E+01, 0.554E+01] d Ewald = 0.5543138E+01-0.988E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2964389E-03 (-0.8061478E-02) number of electron 320.0000003 magnetization augmentation part 24.2999733 magnetization free energy = -0.499945095577E+03 energy without entropy= -0.499945095577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1537488E-03 (-0.1804793E-03) number of electron 320.0000003 magnetization augmentation part 24.3002314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 0.9682 free energy = -0.499945249326E+03 energy without entropy= -0.499945249326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9925396E-05 (-0.4122878E-05) number of electron 320.0000003 magnetization augmentation part 24.3002314 magnetization free energy = -0.499945239400E+03 energy without entropy= -0.499945239400E+03 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----------------------------------------------------------------------------------------------- -.613E+02 -.791E+01 0.197E+03 0.739E-12 0.654E-12 -.226E-11 0.612E+02 0.793E+01 -.197E+03 0.571E-01 -.204E-01 0.115E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10549 9.66629 15.14234 0.006420 -0.000267 -0.004624 3.50026 4.71599 15.14234 0.006420 -0.000267 -0.004624 6.76638 9.21757 21.24167 0.009198 0.005300 -0.000303 3.16115 4.26727 21.24167 0.009198 0.005300 -0.000303 3.17145 8.27219 19.03828 -0.005064 0.021788 0.017971 4.14918 1.25185 12.80931 -0.032888 0.054123 0.002093 6.77668 3.32190 19.03828 -0.005064 0.021788 0.017971 0.54394 6.20214 12.80931 -0.032888 0.054123 0.002093 0.81090 2.52551 18.92218 0.006599 -0.002106 -0.003109 6.64068 6.91466 12.18108 0.028709 -0.022788 0.020910 4.41613 7.47581 18.92218 0.006599 -0.002106 -0.003109 3.03545 1.96437 12.18108 0.028709 -0.022788 0.020910 3.12209 8.78115 20.53212 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-0.044552 1.43819 9.51825 13.89909 0.002771 0.012776 0.009647 0.58396 7.80481 15.99975 0.000915 -0.005004 -0.000510 7.04627 1.89626 14.77494 -0.000298 -0.006973 0.010459 4.18919 2.85451 15.99975 0.000915 -0.005004 -0.000510 3.44104 6.84655 14.77494 -0.000298 -0.006973 0.010459 1.10678 0.64925 20.74265 -0.007241 -0.000067 -0.015272 1.04711 7.89431 21.99719 0.017165 0.032688 0.011207 4.71202 5.59954 20.74265 -0.007241 -0.000067 -0.015272 4.65235 2.94402 21.99719 0.017165 0.032688 0.011207 1.58896 5.57995 20.65877 0.011854 0.006037 -0.004842 1.64619 3.02350 22.00032 -0.008330 0.024393 0.008528 5.19420 0.62965 20.65877 0.011854 0.006037 -0.004842 5.25142 7.97379 22.00032 -0.008330 0.024393 0.008528 3.03162 5.26220 23.13954 -0.020310 0.013578 0.013667 3.20780 3.44405 19.41857 0.003068 -0.015854 -0.038500 6.63686 0.31190 23.13954 -0.020310 0.013578 0.013667 6.81304 8.39435 19.41857 0.003068 -0.015854 -0.038500 1.11811 1.49436 16.74269 0.003549 0.004696 -0.001377 6.16280 7.89032 13.31180 0.003006 -0.005108 -0.012986 4.72335 6.44466 16.74269 0.003549 0.004696 -0.001377 2.55756 2.94002 13.31180 0.003006 -0.005108 -0.012986 1.82469 0.16006 17.17965 0.004920 0.008097 0.005463 5.20822 9.08673 13.31811 0.003776 -0.003351 -0.000283 5.42992 5.11036 17.17965 0.004920 0.008097 0.005463 1.60299 4.13643 13.31811 0.003776 -0.003351 -0.000283 1.07545 5.17303 15.51817 0.009284 0.002484 0.008104 5.89794 5.06593 14.00658 0.000997 0.003185 0.002391 4.68069 0.22274 15.51817 0.009284 0.002484 0.008104 2.29270 0.11563 14.00658 0.000997 0.003185 0.002391 1.70328 5.77545 16.81580 -0.007238 0.037682 0.021871 5.19499 3.77063 13.32658 -0.005273 -0.027883 -0.015019 5.30852 0.82516 16.81580 -0.007238 0.037682 0.021871 1.58976 8.72092 13.32658 -0.005273 -0.027883 -0.015019 1.54157 7.86879 15.79524 -0.002001 0.002100 0.001071 6.41245 1.99403 13.97879 -0.004293 -0.000933 -0.007940 5.14680 2.91850 15.79524 -0.002001 0.002100 0.001071 2.80721 6.94432 13.97879 -0.004293 -0.000933 -0.007940 0.28986 7.09989 15.31832 -0.005627 -0.002169 -0.006706 0.65507 2.37986 14.50125 0.005194 0.000368 -0.006078 3.89509 2.14959 15.31832 -0.005627 -0.002169 -0.006706 4.26031 7.33015 14.50125 0.005194 0.000368 -0.006078 0.96628 1.24697 19.93898 -0.000036 -0.000194 0.011055 0.98466 6.99286 21.58427 0.001693 -0.022499 -0.010350 4.57151 6.19726 19.93898 -0.000036 -0.000194 0.011055 4.58990 2.04257 21.58427 0.001693 -0.022499 -0.010350 1.91724 0.10023 20.54464 0.007265 -0.002350 0.006905 1.88841 8.22151 21.56470 -0.010363 -0.000022 0.008680 5.52247 5.05053 20.54464 0.007265 -0.002350 0.006905 5.49365 3.27122 21.56470 -0.010363 -0.000022 0.008680 0.76962 5.04681 20.47043 -0.003823 -0.001535 0.000623 0.79858 3.31358 21.55997 0.006703 -0.004223 0.000401 4.37485 0.09651 20.47043 -0.003823 -0.001535 0.000623 4.40382 8.26388 21.55997 0.006703 -0.004223 0.000401 1.76152 6.16425 19.84653 0.006545 -0.002723 0.013090 1.66195 2.06448 21.75064 -0.003457 -0.012064 -0.005075 5.36675 1.21395 19.84653 0.006545 -0.002723 0.013090 5.26718 7.01478 21.75064 -0.003457 -0.012064 -0.005075 2.51369 6.09010 23.13312 0.012215 -0.017255 0.005493 2.37388 3.17372 18.95873 0.007134 0.016205 0.022020 6.11893 1.13981 23.13312 0.012215 -0.017255 0.005493 5.97911 8.12401 18.95873 0.007134 0.016205 0.022020 6.20373 9.62668 23.78646 0.011473 0.016475 -0.015791 0.38604 8.10318 18.89330 -0.011046 0.008330 0.024362 2.59850 4.67638 23.78646 0.011473 0.016475 -0.015791 3.99127 3.15289 18.89330 -0.011046 0.008330 0.024362 ----------------------------------------------------------------------------------- total drift: -0.003984 0.002090 -0.005555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3639911005 eV energy without entropy= -505.3639911005 energy(sigma->0) = -505.36399110 d Force =-0.2772688E-04[-0.119E-03, 0.632E-04] d Energy =-0.2477995E-04-0.295E-05 d Force = 0.1108553E+02[ 0.111E+02, 0.111E+02] d Ewald = 0.1108553E+02-0.367E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3523997E-03 (-0.3530706E-02) number of electron 320.0000004 magnetization augmentation part 24.2999108 magnetization free energy = -0.499944896926E+03 energy without entropy= -0.499944896926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7861693E-04 (-0.8590992E-04) number of electron 320.0000004 magnetization augmentation part 24.2998089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 0.9074 free energy = -0.499944975543E+03 energy without entropy= -0.499944975543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5104754E-05 (-0.1718045E-05) number of electron 320.0000004 magnetization augmentation part 24.2998089 magnetization free energy = -0.499944970438E+03 energy without entropy= -0.499944970438E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6542 2 -41.6542 3 -44.3682 4 -44.3682 5 -99.7766 6 -96.7117 7 -99.7766 8 -96.7117 9 -79.4910 10 -76.1951 11 -79.4910 12 -76.1951 13 -79.8704 14 -76.2300 15 -79.8704 16 -76.2300 17 -79.1285 18 -76.7571 19 -79.1285 20 -76.7571 21 -79.5001 22 -76.5182 23 -79.5001 24 -76.5182 25 -78.5588 26 -76.9443 27 -78.5588 28 -76.9443 29 -78.0659 30 -77.0152 31 -78.0659 32 -77.0152 33 -77.8398 34 -77.3720 35 -77.8398 36 -77.3720 37 -80.4412 38 -80.4166 39 -80.4412 40 -80.4166 41 -80.4930 42 -80.3433 43 -80.4930 44 -80.3433 45 -81.2436 46 -79.6232 47 -81.2436 48 -79.6232 49 -42.4869 50 -39.9193 51 -42.4869 52 -39.9193 53 -42.1923 54 -39.9193 55 -42.1923 56 -39.9193 57 -41.0945 58 -40.3631 59 -41.0945 60 -40.3631 61 -42.1036 62 -40.3341 63 -42.1036 64 -40.3341 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----------------------------------------------------------------------------------------------- -.612E+02 -.784E+01 0.197E+03 0.540E-12 0.572E-12 0.205E-11 0.613E+02 0.783E+01 -.197E+03 -.348E-01 0.121E-01 -.168E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10563 9.66649 15.14249 0.005927 -0.000699 -0.004245 3.50039 4.71620 15.14249 0.005927 -0.000699 -0.004245 6.76623 9.21733 21.24138 0.009608 0.005574 -0.000098 3.16100 4.26704 21.24138 0.009608 0.005574 -0.000098 3.17139 8.27201 19.03822 -0.004783 0.016889 0.016373 4.14935 1.25227 12.80952 -0.024708 0.034227 0.002002 6.77663 3.32171 19.03822 -0.004783 0.016889 0.016373 0.54412 6.20257 12.80952 -0.024708 0.034227 0.002002 0.81095 2.52528 18.92210 0.001905 0.000997 -0.002249 6.64108 6.91493 12.18136 0.019023 -0.016795 0.014358 4.41619 7.47558 18.92210 0.001905 0.000997 -0.002249 3.03585 1.96463 12.18136 0.019023 -0.016795 0.014358 3.12193 8.78085 20.53203 0.000925 -0.011390 -0.011746 4.43966 -0.04283 12.19361 0.004529 -0.012403 -0.009339 6.72717 3.83055 20.53203 0.000925 -0.011390 -0.011746 0.83443 4.90746 12.19361 0.004529 -0.012403 -0.009339 3.15561 9.45918 18.20929 -0.006465 -0.008085 -0.000931 3.73486 0.95840 14.29592 0.001497 -0.003338 -0.003085 6.76085 4.50888 18.20929 -0.006465 -0.008085 -0.000931 0.12963 5.90870 14.29592 0.001497 -0.003338 -0.003085 2.00164 7.38080 18.83582 0.004161 0.002287 0.000188 5.36400 2.12783 12.87333 -0.011886 -0.012536 -0.005284 5.60688 2.43050 18.83582 0.004161 0.002287 0.000188 1.75876 7.07812 12.87333 -0.011886 -0.012536 -0.005284 1.00133 0.53125 16.79687 -0.013499 -0.011555 -0.008219 5.76297 8.54535 13.97967 -0.004209 0.003069 0.011579 4.60657 5.48155 16.79687 -0.013499 -0.011555 -0.008219 2.15774 3.59505 13.97967 -0.004209 0.003069 0.011579 1.74881 4.98970 16.24432 -0.006459 -0.032298 -0.029337 5.04334 4.56828 13.89910 0.002010 0.010373 0.008369 5.35405 0.03941 16.24432 -0.006459 -0.032298 -0.029337 1.43811 9.51858 13.89910 0.002010 0.010373 0.008369 0.58418 7.80501 16.00000 0.000540 -0.008666 -0.004944 7.04646 1.89656 14.77538 0.000993 -0.006195 0.009224 4.18942 2.85471 16.00000 0.000540 -0.008666 -0.004944 3.44122 6.84685 14.77538 0.000993 -0.006195 0.009224 1.10666 0.64893 20.74243 -0.008396 0.001206 -0.012343 1.04693 7.89420 21.99700 0.013878 0.022832 0.009413 4.71189 5.59922 20.74243 -0.008396 0.001206 -0.012343 4.65216 2.94390 21.99700 0.013878 0.022832 0.009413 1.58883 5.57966 20.65848 0.011608 0.006199 -0.002175 1.64610 3.02338 22.00014 -0.007161 0.018694 0.008102 5.19407 0.62937 20.65848 0.011608 0.006199 -0.002175 5.25134 7.97367 22.00014 -0.007161 0.018694 0.008102 3.03130 5.26205 23.13942 -0.013296 0.013909 0.008039 3.20775 3.44397 19.41801 0.003107 -0.007963 -0.023671 6.63653 0.31175 23.13942 -0.013296 0.013909 0.008039 6.81299 8.39426 19.41801 0.003107 -0.007963 -0.023671 1.11820 1.49454 16.74282 0.003593 -0.000217 -0.000896 6.16296 7.89044 13.31206 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7.09998 15.31846 -0.005073 0.000729 -0.003731 0.65520 2.38022 14.50162 0.004813 -0.000170 -0.006351 3.89522 2.14968 15.31846 -0.005073 0.000729 -0.003731 4.26043 7.33052 14.50162 0.004813 -0.000170 -0.006351 0.96620 1.24681 19.93894 0.000076 0.000567 0.009238 0.98435 6.99254 21.58400 0.002816 -0.014699 -0.006635 4.57143 6.19710 19.93894 0.000076 0.000567 0.009238 4.58959 2.04224 21.58400 0.002816 -0.014699 -0.006635 1.91715 0.10003 20.54454 0.008667 -0.003062 0.006222 1.88820 8.22118 21.56446 -0.007907 0.001514 0.008052 5.52238 5.05032 20.54454 0.008667 -0.003062 0.006222 5.49343 3.27088 21.56446 -0.007907 0.001514 0.008052 0.76946 5.04660 20.47025 -0.004901 -0.002102 0.000289 0.79849 3.31341 21.55982 0.005888 -0.003761 0.000235 4.37470 0.09630 20.47025 -0.004901 -0.002102 0.000289 4.40372 8.26370 21.55982 0.005888 -0.003761 0.000235 1.76129 6.16404 19.84635 0.007145 -0.001486 0.011286 1.66185 2.06423 21.75038 -0.003681 -0.007072 -0.003484 5.36653 1.21374 19.84635 0.007145 -0.001486 0.011286 5.26709 7.01453 21.75038 -0.003681 -0.007072 -0.003484 2.51334 6.08980 23.13275 0.009557 -0.012489 0.006265 2.37397 3.17377 18.95853 -0.002382 0.012236 0.015508 6.11857 1.13951 23.13275 0.009557 -0.012489 0.006265 5.97921 8.12407 18.95853 -0.002382 0.012236 0.015508 6.20351 9.62657 23.78618 0.007854 0.012034 -0.010026 0.38582 8.10322 18.89305 -0.001623 0.004151 0.016937 2.59827 4.67627 23.78618 0.007854 0.012034 -0.010026 3.99105 3.15292 18.89305 -0.001623 0.004151 0.016937 ----------------------------------------------------------------------------------- total drift: 0.000655 0.000195 -0.001424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3640276781 eV energy without entropy= -505.3640276781 energy(sigma->0) = -505.36402768 d Force = 0.3807110E-04[-0.127E-05, 0.774E-04] d Energy = 0.3657766E-04 0.149E-05 d Force =-0.7233117E+01[-0.723E+01,-0.723E+01] d Ewald =-0.7233117E+01 0.597E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7482938E-03 (-0.1513753E-01) number of electron 320.0000003 magnetization augmentation part 24.3000974 magnetization free energy = -0.499945723837E+03 energy without entropy= -0.499945723837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3111062E-03 (-0.3440471E-03) number of electron 320.0000003 magnetization augmentation part 24.3001404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 0.8283 free energy = -0.499946034943E+03 energy without entropy= -0.499946034943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1745511E-04 (-0.6223205E-05) number of electron 320.0000003 magnetization augmentation part 24.3000107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 1.0279 1.5801 free energy = -0.499946017488E+03 energy without entropy= -0.499946017488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4364396E-05 (-0.5914532E-05) number of electron 320.0000003 magnetization augmentation part 24.3000107 magnetization free energy = -0.499946013123E+03 energy without entropy= -0.499946013123E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6526 2 -41.6526 3 -44.3687 4 -44.3687 5 -99.7756 6 -96.7113 7 -99.7756 8 -96.7113 9 -79.4897 10 -76.1958 11 -79.4897 12 -76.1958 13 -79.8716 14 -76.2260 15 -79.8716 16 -76.2260 17 -79.1274 18 -76.7571 19 -79.1274 20 -76.7571 21 -79.5000 22 -76.5196 23 -79.5000 24 -76.5196 25 -78.5586 26 -76.9432 27 -78.5586 28 -76.9432 29 -78.0646 30 -77.0131 31 -78.0646 32 -77.0131 33 -77.8397 34 -77.3709 35 -77.8397 36 -77.3709 37 -80.4419 38 -80.4169 39 -80.4419 40 -80.4169 41 -80.4927 42 -80.3434 43 -80.4927 44 -80.3434 45 -81.2449 46 -79.6211 47 -81.2449 48 -79.6211 49 -42.4866 50 -39.9169 51 -42.4866 52 -39.9169 53 -42.1938 54 -39.9168 55 -42.1938 56 -39.9168 57 -41.0942 58 -40.3598 59 -41.0942 60 -40.3598 61 -42.1014 62 -40.3278 63 -42.1014 64 -40.3278 65 -41.8001 66 -40.1835 67 -41.8001 68 -40.1835 69 -40.6488 70 -40.9328 71 -40.6488 72 -40.9328 73 -43.3576 74 -43.9104 75 -43.3576 76 -43.9104 77 -43.7703 78 -43.7847 79 -43.7703 80 -43.7847 81 -43.8839 82 -43.7573 83 -43.8839 84 -43.7573 85 -43.3137 86 -43.8190 87 -43.3137 88 -43.8190 89 -45.0209 90 -42.9481 91 -45.0209 92 -42.9481 93 -45.0574 94 -43.0011 95 -45.0574 96 -43.0011 E-fermi : -2.3318 XC(G=0): -4.2147 alpha+bet : -3.1374 Fermi energy: -2.3317828898 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2202 2.00000 2 -28.2016 2.00000 3 -25.9580 2.00000 4 -25.9439 2.00000 5 -25.4352 2.00000 6 -25.3470 2.00000 7 -25.2378 2.00000 8 -25.1717 2.00000 9 -25.1633 2.00000 10 -25.1536 2.00000 11 -25.1474 2.00000 12 -24.9190 2.00000 13 -24.8011 2.00000 14 -24.7536 2.00000 15 -24.3424 2.00000 16 -24.3362 2.00000 17 -24.0935 2.00000 18 -24.0621 2.00000 19 -24.0427 2.00000 20 -24.0299 2.00000 21 -23.8088 2.00000 22 -23.7144 2.00000 23 -23.2845 2.00000 24 -23.2658 2.00000 25 -22.8389 2.00000 26 -22.8197 2.00000 27 -22.5146 2.00000 28 -22.4794 2.00000 29 -22.0113 2.00000 30 -21.9977 2.00000 31 -21.7789 2.00000 32 -21.7268 2.00000 33 -21.6220 2.00000 34 -21.5637 2.00000 35 -21.1237 2.00000 36 -20.9521 2.00000 37 -20.9005 2.00000 38 -20.7860 2.00000 39 -20.7404 2.00000 40 -20.6833 2.00000 41 -14.5203 2.00000 42 -14.1570 2.00000 43 -13.7728 2.00000 44 -13.7378 2.00000 45 -13.5657 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288758 Edisp (eV): -5.41832 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 80283.77820 80722.11663-87334.50844 -476.01903 146.86568 590.52394 Hartree 85044.36616 85397.29760-79513.81919 -329.70587 76.12251 337.66791 E(xc) -1471.31240 -1470.89295 -1474.24472 -0.53537 0.15592 1.78945 Local ************************162488.59252 796.24684 -202.61380 -885.26043 n-local -841.61790 -836.37530 -859.16687 -2.73516 -2.56993 2.63283 augment 207.79882 208.53861 219.61879 0.38858 -1.45098 -2.53471 Kinetic 6079.18514 6081.14360 6264.76572 8.60937 -15.67920 -44.62066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80154 -6.84737 -5.85518 0.15554 -0.12870 0.14800 ------------------------------------------------------------------------------------- Total 5.33396 4.00611 -1.87873 -3.59511 0.70151 0.34633 in kB 4.60428 3.45808 -1.62172 -3.10331 0.60554 0.29895 external pressure = 2.15 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 ----------------------------------------------------------------------------------------------- 0.116E+01 -.415E+01 0.150E+03 -.490E+00 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0.351E+02 0.476E+02 -.243E+03 -.386E+02 -.528E+02 0.249E+03 0.355E+01 0.522E+01 -.555E+01 0.204E-04 0.664E-04 -.778E-04 -.337E+02 0.182E+02 -.429E+01 0.400E+02 -.205E+02 0.977E-01 -.632E+01 0.228E+01 0.419E+01 -.287E-03 0.299E-03 0.331E-03 0.351E+02 0.476E+02 -.243E+03 -.386E+02 -.528E+02 0.249E+03 0.355E+01 0.522E+01 -.555E+01 0.204E-04 0.664E-04 -.778E-04 -.337E+02 0.182E+02 -.429E+01 0.400E+02 -.205E+02 0.977E-01 -.632E+01 0.228E+01 0.419E+01 -.287E-03 0.299E-03 0.331E-03 ----------------------------------------------------------------------------------------------- -.613E+02 -.788E+01 0.197E+03 -.647E-12 0.888E-13 -.128E-11 0.614E+02 0.790E+01 -.197E+03 -.128E-01 -.319E-02 0.398E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10543 9.66606 15.14215 0.005622 -0.000461 -0.006182 3.50020 4.71577 15.14215 0.005622 -0.000461 -0.006182 6.76666 9.21788 21.24196 0.007868 0.004223 -0.001694 3.16143 4.26758 21.24196 0.007868 0.004223 -0.001694 3.17144 8.27260 19.03857 0.000602 0.010449 0.010214 4.14868 1.25187 12.80912 -0.012269 0.015348 0.001787 6.77668 3.32230 19.03857 0.000602 0.010449 0.010214 0.54345 6.20216 12.80912 -0.012269 0.015348 0.001787 0.81087 2.52576 18.92222 0.007243 -0.001900 -0.002489 6.64053 6.91418 12.18098 0.010123 -0.006851 0.012194 4.41610 7.47606 18.92222 0.007243 -0.001900 -0.002489 3.03529 1.96388 12.18098 0.010123 -0.006851 0.012194 3.12226 8.78131 20.53205 -0.000982 -0.007113 -0.003708 4.43902 -0.04348 12.19328 0.004380 -0.001373 -0.003619 6.72750 3.83101 20.53205 -0.000982 -0.007113 -0.003708 0.83378 4.90681 12.19328 0.004380 -0.001373 -0.003619 3.15557 9.45941 18.20942 -0.007171 0.000103 -0.004951 3.73480 0.95818 14.29564 -0.000858 -0.002989 -0.004522 6.76081 4.50912 18.20942 -0.007171 0.000103 -0.004951 0.12956 5.90847 14.29564 -0.000858 -0.002989 -0.004522 2.00194 7.38132 18.83624 -0.005315 -0.003363 -0.001002 5.36337 2.12724 12.87234 -0.005321 -0.004632 -0.000054 5.60718 2.43103 18.83624 -0.005315 -0.003363 -0.001002 1.75813 7.07754 12.87234 -0.005321 -0.004632 -0.000054 1.00092 0.53093 16.79648 -0.014474 -0.007281 -0.006981 5.76274 8.54521 13.97920 0.000013 -0.003920 0.005526 4.60615 5.48123 16.79648 -0.014474 -0.007281 -0.006981 2.15750 3.59492 13.97920 0.000013 -0.003920 0.005526 1.74861 4.98909 16.24387 -0.005929 -0.025546 -0.022924 5.04354 4.56776 13.89919 0.006033 -0.002000 -0.001970 5.35384 0.03880 16.24387 -0.005929 -0.025546 -0.022924 1.43831 9.51805 13.89919 0.006033 -0.002000 -0.001970 0.58373 7.80449 15.99943 0.003554 0.002694 0.007663 7.04610 1.89587 14.77461 0.001277 -0.000444 0.003337 4.18897 2.85419 15.99943 0.003554 0.002694 0.007663 3.44086 6.84617 14.77461 0.001277 -0.000444 0.003337 1.10680 0.64959 20.74271 0.001394 -0.010250 -0.010754 1.04749 7.89473 21.99751 0.007724 0.018936 0.009835 4.71203 5.59988 20.74271 0.001394 -0.010250 -0.010754 4.65272 2.94444 21.99751 0.007724 0.018936 0.009835 1.58924 5.58032 20.65904 0.000714 -0.003943 -0.003294 1.64617 3.02387 22.00061 -0.002727 0.013042 0.008262 5.19448 0.63003 20.65904 0.000714 -0.003943 -0.003294 5.25141 7.97416 22.00061 -0.002727 0.013042 0.008262 3.03178 5.26253 23.13977 -0.010435 0.001480 0.011013 3.20789 3.44403 19.41882 -0.000993 -0.014672 -0.036266 6.63702 0.31224 23.13977 -0.010435 0.001480 0.011013 6.81313 8.39433 19.41882 -0.000993 -0.014672 -0.036266 1.11806 1.49418 16.74256 0.000607 0.002505 -0.002391 6.16266 7.89014 13.31137 -0.000754 0.000680 -0.006116 4.72330 6.44447 16.74256 0.000607 0.002505 -0.002391 2.55742 2.93984 13.31137 -0.000754 0.000680 -0.006116 1.82442 0.16028 17.17973 0.005358 0.004446 0.005468 5.20802 9.08650 13.31779 0.002196 -0.000972 -0.000890 5.42965 5.11057 17.17973 0.005358 0.004446 0.005468 1.60279 4.13620 13.31779 0.002196 -0.000972 -0.000890 1.07550 5.17286 15.51795 0.004289 0.002194 0.002010 5.89806 5.06583 14.00662 -0.000557 0.000632 0.001389 4.68073 0.22257 15.51795 0.004289 0.002194 0.002010 2.29283 0.11553 14.00662 -0.000557 0.000632 0.001389 1.70308 5.77538 16.81563 -0.005609 0.017749 0.008179 5.19492 3.77004 13.32628 -0.006957 -0.011792 -0.003736 5.30831 0.82509 16.81563 -0.005609 0.017749 0.008179 1.58969 8.72033 13.32628 -0.006957 -0.011792 -0.003736 1.54136 7.86878 15.79520 -0.002390 0.000907 -0.000191 6.41224 1.99379 13.97823 -0.000776 -0.002605 -0.002286 5.14660 2.91849 15.79520 -0.002390 0.000907 -0.000191 2.80701 6.94408 13.97823 -0.000776 -0.002605 -0.002286 0.28967 7.09980 15.31814 -0.006610 -0.007525 -0.011715 0.65501 2.37948 14.50079 0.000177 -0.002595 -0.004003 3.89490 2.14951 15.31814 -0.006610 -0.007525 -0.011715 4.26024 7.32977 14.50079 0.000177 -0.002595 -0.004003 0.96636 1.24714 19.93916 -0.001035 0.003927 0.005168 0.98502 6.99300 21.58445 0.002894 -0.012421 -0.006095 4.57160 6.19743 19.93916 -0.001035 0.003927 0.005168 4.59025 2.04270 21.58445 0.002894 -0.012421 -0.006095 1.91744 0.10040 20.54482 0.000247 0.002597 0.007893 1.88853 8.22187 21.56505 -0.003741 0.002047 0.005613 5.52268 5.05070 20.54482 0.000247 0.002597 0.007893 5.49376 3.27158 21.56505 -0.003741 0.002047 0.005613 0.76971 5.04700 20.47061 0.004857 0.003959 0.002323 0.79876 3.31371 21.56011 0.002040 -0.001875 -0.001789 4.37494 0.09670 20.47061 0.004857 0.003959 0.002323 4.40399 8.26401 21.56011 0.002040 -0.001875 -0.001789 1.76184 6.16444 19.84687 0.006726 0.000029 0.008738 1.66199 2.06464 21.75086 -0.003389 -0.004258 -0.003249 5.36708 1.21414 19.84687 0.006726 0.000029 0.008738 5.26723 7.01493 21.75086 -0.003389 -0.004258 -0.003249 2.51418 6.09025 23.13358 0.003766 -0.003788 0.005172 2.37375 3.17383 18.95913 0.010109 0.015773 0.021955 6.11941 1.13995 23.13358 0.003766 -0.003788 0.005172 5.97899 8.12412 18.95913 0.010109 0.015773 0.021955 6.20407 9.62695 23.78661 0.009569 0.014009 -0.013026 0.38624 8.10320 18.89378 -0.011089 0.006840 0.022158 2.59883 4.67665 23.78661 0.009569 0.014009 -0.013026 3.99148 3.15290 18.89378 -0.011089 0.006840 0.022158 ----------------------------------------------------------------------------------- total drift: 0.010579 0.017314 0.013347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3643374659 eV energy without entropy= -505.3643374659 energy(sigma->0) = -505.36433747 d Force = 0.2793813E-03[ 0.172E-03, 0.387E-03] d Energy = 0.3097877E-03-0.304E-04 d Force = 0.1422580E+02[ 0.142E+02, 0.142E+02] d Ewald = 0.1422580E+02-0.147E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000310 1 .order -0.000279 -0.000387 -0.000172 (g-gl).g = 0.170E-02 g.g = 0.141E-02 gl.gl = 0.162E-02 g(Force) = 0.141E-02 g(Stress)= 0.000E+00 ortho = 0.892E-05 gamma = 1.04904 trial = 0.27311 opt step = 0.49252 (harmonic = 0.49252) maximal distance =0.00151022 next E = -505.364376 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5483314E-03 (-0.9745459E-02) number of electron 320.0000002 magnetization augmentation part 24.3000885 magnetization free energy = -0.499946565819E+03 energy without entropy= -0.499946565819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1950438E-03 (-0.2208373E-03) number of electron 320.0000002 magnetization augmentation part 24.3001452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 0.8465 free energy = -0.499946760863E+03 energy without entropy= -0.499946760863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1128695E-04 (-0.4453615E-05) number of electron 320.0000002 magnetization augmentation part 24.3000288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 1.0008 1.6386 free energy = -0.499946749576E+03 energy without entropy= -0.499946749576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1774577E-05 (-0.4325801E-05) number of electron 320.0000002 magnetization augmentation part 24.3000288 magnetization free energy = -0.499946747801E+03 energy without entropy= -0.499946747801E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6511 2 -41.6511 3 -44.3693 4 -44.3693 5 -99.7750 6 -96.7104 7 -99.7750 8 -96.7104 9 -79.4883 10 -76.1967 11 -79.4883 12 -76.1967 13 -79.8732 14 -76.2236 15 -79.8732 16 -76.2236 17 -79.1267 18 -76.7562 19 -79.1267 20 -76.7562 21 -79.4994 22 -76.5187 23 -79.4994 24 -76.5187 25 -78.5590 26 -76.9413 27 -78.5590 28 -76.9413 29 -78.0636 30 -77.0107 31 -78.0636 32 -77.0107 33 -77.8393 34 -77.3693 35 -77.8393 36 -77.3693 37 -80.4428 38 -80.4178 39 -80.4428 40 -80.4178 41 -80.4931 42 -80.3442 43 -80.4931 44 -80.3442 45 -81.2464 46 -79.6198 47 -81.2464 48 -79.6198 49 -42.4867 50 -39.9143 51 -42.4867 52 -39.9143 53 -42.1953 54 -39.9142 55 -42.1953 56 -39.9142 57 -41.0937 58 -40.3568 59 -41.0937 60 -40.3568 61 -42.0994 62 -40.3219 63 -42.0994 64 -40.3219 65 -41.7997 66 -40.1807 67 -41.7997 68 -40.1807 69 -40.6515 70 -40.9303 71 -40.6515 72 -40.9303 73 -43.3592 74 -43.9100 75 -43.3592 76 -43.9100 77 -43.7689 78 -43.7875 79 -43.7689 80 -43.7875 81 -43.8817 82 -43.7595 83 -43.8817 84 -43.7595 85 -43.3146 86 -43.8190 87 -43.3146 88 -43.8190 89 -45.0244 90 -42.9434 91 -45.0244 92 -42.9434 93 -45.0580 94 -42.9977 95 -45.0580 96 -42.9977 E-fermi : -2.3310 XC(G=0): -4.2135 alpha+bet : -3.1374 Fermi energy: -2.3309765254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2219 2.00000 2 -28.2033 2.00000 3 -25.9599 2.00000 4 -25.9459 2.00000 5 -25.4358 2.00000 6 -25.3474 2.00000 7 -25.2383 2.00000 8 -25.1716 2.00000 9 -25.1638 2.00000 10 -25.1542 2.00000 11 -25.1474 2.00000 12 -24.9193 2.00000 13 -24.8016 2.00000 14 -24.7541 2.00000 15 -24.3407 2.00000 16 -24.3340 2.00000 17 -24.0933 2.00000 18 -24.0616 2.00000 19 -24.0414 2.00000 20 -24.0295 2.00000 21 -23.8110 2.00000 22 -23.7164 2.00000 23 -23.2856 2.00000 24 -23.2670 2.00000 25 -22.8383 2.00000 26 -22.8190 2.00000 27 -22.5150 2.00000 28 -22.4798 2.00000 29 -22.0088 2.00000 30 -21.9951 2.00000 31 -21.7770 2.00000 32 -21.7231 2.00000 33 -21.6184 2.00000 34 -21.5609 2.00000 35 -21.1230 2.00000 36 -20.9507 2.00000 37 -20.9001 2.00000 38 -20.7859 2.00000 39 -20.7398 2.00000 40 -20.6822 2.00000 41 -14.5200 2.00000 42 -14.1566 2.00000 43 -13.7745 2.00000 44 -13.7396 2.00000 45 -13.5657 2.00000 46 -13.4677 2.00000 47 -13.2122 2.00000 48 -12.8826 2.00000 49 -12.6551 2.00000 50 -12.6277 2.00000 51 -12.6119 2.00000 52 -12.4919 2.00000 53 -12.3481 2.00000 54 -12.3163 2.00000 55 -11.7041 2.00000 56 -11.6458 2.00000 57 -11.5701 2.00000 58 -11.4640 2.00000 59 -11.4168 2.00000 60 -11.3905 2.00000 61 -11.2968 2.00000 62 -10.9396 2.00000 63 -10.8870 2.00000 64 -10.8426 2.00000 65 -10.6887 2.00000 66 -10.6337 2.00000 67 -10.5419 2.00000 68 -10.5341 2.00000 69 -10.3394 2.00000 70 -10.3174 2.00000 71 -10.2704 2.00000 72 -10.2115 2.00000 73 -10.1092 2.00000 74 -10.0471 2.00000 75 -9.9608 2.00000 76 -9.9108 2.00000 77 -9.9002 2.00000 78 -9.7372 2.00000 79 -9.7303 2.00000 80 -9.6958 2.00000 81 -9.5818 2.00000 82 -9.4735 2.00000 83 -9.4399 2.00000 84 -9.3583 2.00000 85 -9.2934 2.00000 86 -9.0860 2.00000 87 -8.6977 2.00000 88 -8.5714 2.00000 89 -8.5574 2.00000 90 -8.4173 2.00000 91 -8.4063 2.00000 92 -8.2672 2.00000 93 -8.2610 2.00000 94 -8.1952 2.00000 95 -8.0872 2.00000 96 -8.0606 2.00000 97 -7.9874 2.00000 98 -7.9373 2.00000 99 -7.8226 2.00000 100 -7.7942 2.00000 101 -7.6978 2.00000 102 -7.6765 2.00000 103 -7.6559 2.00000 104 -7.6482 2.00000 105 -7.6417 2.00000 106 -7.6054 2.00000 107 -7.5478 2.00000 108 -7.5331 2.00000 109 -7.4582 2.00000 110 -7.4513 2.00000 111 -7.4489 2.00000 112 -7.3808 2.00000 113 -7.3191 2.00000 114 -7.3018 2.00000 115 -7.2660 2.00000 116 -7.2332 2.00000 117 -7.2288 2.00000 118 -7.0699 2.00000 119 -7.0633 2.00000 120 -6.8429 2.00000 121 -6.7389 2.00000 122 -6.7106 2.00000 123 -6.5761 2.00000 124 -6.4750 2.00000 125 -6.4172 2.00000 126 -6.2762 2.00000 127 -6.1198 2.00000 128 -5.9833 2.00000 129 -5.9668 2.00000 130 -5.8755 2.00000 131 -5.8003 2.00000 132 -5.7130 2.00000 133 -5.5646 2.00000 134 -5.4710 2.00000 135 -5.3429 2.00000 136 -5.2465 2.00000 137 -5.2064 2.00000 138 -5.1305 2.00000 139 -5.0649 2.00000 140 -4.8984 2.00000 141 -4.8642 2.00000 142 -4.7984 2.00000 143 -4.7080 2.00000 144 -4.5918 2.00000 145 -4.5581 2.00000 146 -4.4423 2.00000 147 -4.4406 2.00000 148 -4.4155 2.00000 149 -4.4087 2.00000 150 -4.3099 2.00000 151 -4.2134 2.00000 152 -4.1867 2.00000 153 -3.8596 2.00000 154 -3.7672 2.00000 155 -2.9795 2.00000 156 -2.9496 2.00000 157 -2.9288 2.00000 158 -2.8425 2.00000 159 -2.6130 2.00000 160 -2.6020 2.00000 161 -1.1104 0.00000 162 0.1821 0.00000 163 0.3612 0.00000 164 0.7961 0.00000 165 1.3862 0.00000 166 1.5148 0.00000 167 2.0329 0.00000 168 2.1203 0.00000 169 2.2523 0.00000 170 2.2615 0.00000 171 2.3706 0.00000 172 2.5192 0.00000 173 2.6552 0.00000 174 2.7630 0.00000 175 2.9002 0.00000 176 3.0054 0.00000 177 3.0915 0.00000 178 3.1267 0.00000 179 3.1711 0.00000 180 3.3101 0.00000 181 3.3490 0.00000 182 3.4004 0.00000 183 3.4548 0.00000 184 3.5800 0.00000 185 3.6264 0.00000 186 3.7880 0.00000 187 3.8344 0.00000 188 3.8969 0.00000 189 3.9376 0.00000 190 4.0188 0.00000 191 4.0273 0.00000 192 4.0927 0.00000 193 4.1774 0.00000 194 4.3130 0.00000 195 4.4214 0.00000 196 4.4298 0.00000 197 4.4782 0.00000 198 4.5896 0.00000 199 4.6599 0.00000 200 4.8498 0.00000 201 4.9337 0.00000 202 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288770 Edisp (eV): -5.41774 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 80271.70332 80709.92056-87321.66510 -475.80776 146.51272 590.69486 Hartree 85032.64697 85385.46038-79501.56218 -329.64204 75.91678 337.62706 E(xc) -1471.31339 -1470.89400 -1474.24441 -0.53416 0.15659 1.79017 Local ************************162463.56378 796.00811 -202.08944 -885.32404 n-local -841.59717 -836.36486 -859.14931 -2.73584 -2.57242 2.63481 augment 207.80554 208.54125 219.61581 0.38661 -1.45096 -2.53760 Kinetic 6079.23909 6081.17700 6264.69099 8.56146 -15.68927 -44.67262 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80113 -6.84737 -5.85475 0.15567 -0.12871 0.14802 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0.351E+02 0.476E+02 -.243E+03 -.386E+02 -.528E+02 0.249E+03 0.355E+01 0.522E+01 -.555E+01 0.304E-04 0.755E-04 -.270E-04 -.337E+02 0.182E+02 -.432E+01 0.400E+02 -.205E+02 0.129E+00 -.631E+01 0.228E+01 0.418E+01 -.211E-03 0.265E-03 0.372E-03 0.351E+02 0.476E+02 -.243E+03 -.386E+02 -.528E+02 0.249E+03 0.355E+01 0.522E+01 -.555E+01 0.304E-04 0.755E-04 -.270E-04 -.337E+02 0.182E+02 -.432E+01 0.400E+02 -.205E+02 0.129E+00 -.631E+01 0.228E+01 0.418E+01 -.211E-03 0.265E-03 0.372E-03 ----------------------------------------------------------------------------------------------- -.614E+02 -.792E+01 0.197E+03 -.426E-13 -.101E-11 0.508E-11 0.614E+02 0.794E+01 -.197E+03 -.130E-01 -.501E-02 0.504E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10528 9.66572 15.14187 0.005429 -0.000164 -0.007912 3.50004 4.71542 15.14187 0.005429 -0.000164 -0.007912 6.76701 9.21832 21.24243 0.006557 0.003339 -0.002880 3.16178 4.26802 21.24243 0.006557 0.003339 -0.002880 3.17148 8.27307 19.03885 0.005024 0.005288 0.004817 4.14814 1.25155 12.80880 -0.002391 0.000748 0.001414 6.77672 3.32278 19.03885 0.005024 0.005288 0.004817 0.54291 6.20184 12.80880 -0.002391 0.000748 0.001414 0.81080 2.52615 18.92231 0.011595 -0.003015 -0.002237 6.64008 6.91357 12.18068 0.001287 -0.001736 0.009144 4.41603 7.47644 18.92231 0.011595 -0.003015 -0.002237 3.03485 1.96328 12.18068 0.001287 -0.001736 0.009144 3.12253 8.78167 20.53207 -0.001655 -0.002598 0.002928 4.43850 -0.04400 12.19301 0.001868 0.003511 -0.001021 6.72776 3.83138 20.53207 -0.001655 -0.002598 0.002928 0.83327 4.90629 12.19301 0.001868 0.003511 -0.001021 3.15554 9.45960 18.20952 -0.007707 0.007174 -0.007527 3.73474 0.95799 14.29542 -0.002846 -0.003501 -0.006201 6.76077 4.50931 18.20952 -0.007707 0.007174 -0.007527 0.12951 5.90829 14.29542 -0.002846 -0.003501 -0.006201 2.00219 7.38174 18.83657 -0.012154 -0.006595 -0.000750 5.36286 2.12677 12.87154 -0.002010 -0.000449 0.001018 5.60742 2.43145 18.83657 -0.012154 -0.006595 -0.000750 1.75763 7.07707 12.87154 -0.002010 -0.000449 0.001018 1.00059 0.53068 16.79617 -0.015665 -0.004089 -0.006566 5.76255 8.54510 13.97883 0.002436 -0.009437 -0.000319 4.60582 5.48097 16.79617 -0.015665 -0.004089 -0.006566 2.15731 3.59481 13.97883 0.002436 -0.009437 -0.000319 1.74845 4.98860 16.24351 -0.005747 -0.020924 -0.018287 5.04370 4.56733 13.89926 0.009699 -0.012466 -0.009351 5.35368 0.03831 16.24351 -0.005747 -0.020924 -0.018287 1.43847 9.51763 13.89926 0.009699 -0.012466 -0.009351 0.58337 7.80407 15.99897 0.006256 0.011406 0.016956 7.04581 1.89532 14.77399 0.001428 0.002499 -0.003314 4.18861 2.85378 15.99897 0.006256 0.011406 0.016956 3.44057 6.84561 14.77399 0.001428 0.002499 -0.003314 1.10691 0.65012 20.74294 0.009749 -0.018177 -0.008971 1.04794 7.89516 21.99792 0.003693 0.016524 0.011370 4.71214 5.60041 20.74294 0.009749 -0.018177 -0.008971 4.65317 2.94487 21.99792 0.003693 0.016524 0.011370 1.58957 5.58086 20.65950 -0.007603 -0.010891 -0.003220 1.64623 3.02426 22.00098 0.000871 0.009704 0.009691 5.19481 0.63056 20.65950 -0.007603 -0.010891 -0.003220 5.25146 7.97455 22.00098 0.000871 0.009704 0.009691 3.03218 5.26293 23.14004 -0.007562 -0.007715 0.014633 3.20801 3.44408 19.41946 -0.003923 -0.020179 -0.045696 6.63741 0.31263 23.14004 -0.007562 -0.007715 0.014633 6.81324 8.39438 19.41946 -0.003923 -0.020179 -0.045696 1.11795 1.49388 16.74235 -0.001776 0.004662 -0.003581 6.16241 7.88990 13.31082 -0.002896 0.004511 -0.001375 4.72318 6.44418 16.74235 -0.001776 0.004662 -0.003581 2.55718 2.93960 13.31082 -0.002896 0.004511 -0.001375 1.82398 0.16051 17.17982 0.009298 -0.000561 0.006986 5.20768 9.08615 13.31729 0.001995 0.000351 -0.000234 5.42921 5.11080 17.17982 0.009298 -0.000561 0.006986 1.60244 4.13586 13.31729 0.001995 0.000351 -0.000234 1.07550 5.17256 15.51757 0.002679 0.001672 0.000164 5.89823 5.06562 14.00665 -0.003505 -0.002800 0.000365 4.68074 0.22226 15.51757 0.002679 0.001672 0.000164 2.29300 0.11533 14.00665 -0.003505 -0.002800 0.000365 1.70282 5.77503 16.81523 -0.004865 0.013731 0.005939 5.19487 3.76939 13.32596 -0.007811 0.000420 0.004850 5.30805 0.82474 16.81523 -0.004865 0.013731 0.005939 1.58964 8.71968 13.32596 -0.007811 0.000420 0.004850 1.54105 7.86874 15.79511 -0.003023 -0.000405 -0.001429 6.41196 1.99341 13.97742 0.001971 -0.003974 0.002227 5.14628 2.91845 15.79511 -0.003023 -0.000405 -0.001429 2.80672 6.94371 13.97742 0.001971 -0.003974 0.002227 0.28942 7.09966 15.31788 -0.007837 -0.014099 -0.018171 0.65486 2.37888 14.50013 -0.003528 -0.004543 -0.002371 3.89465 2.14937 15.31788 -0.007837 -0.014099 -0.018171 4.26009 7.32917 14.50013 -0.003528 -0.004543 -0.002371 0.96649 1.24741 19.93933 -0.001775 0.006911 0.002145 0.98556 6.99337 21.58480 0.003227 -0.010525 -0.005566 4.57173 6.19770 19.93933 -0.001775 0.006911 0.002145 4.59079 2.04307 21.58480 0.003227 -0.010525 -0.005566 1.91768 0.10071 20.54504 -0.006330 0.007499 0.009452 1.88880 8.22243 21.56553 -0.000288 0.002742 0.004022 5.52292 5.05100 20.54504 -0.006330 0.007499 0.009452 5.49403 3.27213 21.56553 -0.000288 0.002742 0.004022 0.76990 5.04732 20.47090 0.012810 0.009124 0.004215 0.79898 3.31396 21.56035 -0.000883 -0.000063 -0.003173 4.37513 0.09702 20.47090 0.012810 0.009124 0.004215 4.40421 8.26425 21.56035 -0.000883 -0.000063 -0.003173 1.76229 6.16475 19.84728 0.006570 0.001556 0.007010 1.66211 2.06497 21.75124 -0.003048 -0.001925 -0.002940 5.36752 1.21446 19.84728 0.006570 0.001556 0.007010 5.26734 7.01526 21.75124 -0.003048 -0.001925 -0.002940 2.51485 6.09061 23.13425 -0.000557 0.003482 0.004588 2.37358 3.17387 18.95961 0.020404 0.018802 0.027555 6.12008 1.14031 23.13425 -0.000557 0.003482 0.004588 5.97881 8.12416 18.95961 0.020404 0.018802 0.027555 6.20452 9.62725 23.78695 0.011293 0.015976 -0.015242 0.38658 8.10318 18.89436 -0.018756 0.009200 0.026848 2.59928 4.67696 23.78695 0.011293 0.015976 -0.015242 3.99182 3.15288 18.89436 -0.018756 0.009200 0.026848 ----------------------------------------------------------------------------------- total drift: 0.009685 0.015739 0.012766 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3644835219 eV energy without entropy= -505.3644835219 energy(sigma->0) = -505.36448352 d Force = 0.9634288E-04[ 0.543E-04, 0.138E-03] d Energy = 0.1460560E-03-0.497E-04 d Force = 0.1142758E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1142758E+02-0.481E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4657680E-03 (-0.3891144E-01) number of electron 320.0000001 magnetization augmentation part 24.3002045 magnetization free energy = -0.499947215344E+03 energy without entropy= -0.499947215344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7795635E-03 (-0.8751465E-03) number of electron 320.0000001 magnetization augmentation part 24.3003358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 0.8424 free energy = -0.499947994908E+03 energy without entropy= -0.499947994908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4419235E-04 (-0.1690558E-04) number of electron 320.0000001 magnetization augmentation part 24.3000949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 1.0104 1.6308 free energy = -0.499947950715E+03 energy without entropy= -0.499947950715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1096209E-04 (-0.1626408E-04) number of electron 320.0000001 magnetization augmentation part 24.2999761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.0983 0.9494 0.9494 free energy = -0.499947939753E+03 energy without entropy= -0.499947939753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.9774594E-06 (-0.3182872E-05) number of electron 320.0000001 magnetization augmentation part 24.2999761 magnetization free energy = -0.499947938776E+03 energy without entropy= -0.499947938776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6480 2 -41.6480 3 -44.3705 4 -44.3705 5 -99.7739 6 -96.7083 7 -99.7739 8 -96.7083 9 -79.4853 10 -76.1994 11 -79.4853 12 -76.1994 13 -79.8767 14 -76.2200 15 -79.8767 16 -76.2200 17 -79.1254 18 -76.7539 19 -79.1254 20 -76.7539 21 -79.4978 22 -76.5156 23 -79.4978 24 -76.5156 25 -78.5599 26 -76.9369 27 -78.5599 28 -76.9369 29 -78.0619 30 -77.0060 31 -78.0619 32 -77.0060 33 -77.8386 34 -77.3662 35 -77.8386 36 -77.3662 37 -80.4445 38 -80.4196 39 -80.4445 40 -80.4196 41 -80.4939 42 -80.3459 43 -80.4939 44 -80.3459 45 -81.2496 46 -79.6171 47 -81.2496 48 -79.6171 49 -42.4870 50 -39.9091 51 -42.4870 52 -39.9091 53 -42.1984 54 -39.9091 55 -42.1984 56 -39.9091 57 -41.0928 58 -40.3509 59 -41.0928 60 -40.3509 61 -42.0956 62 -40.3103 63 -42.0956 64 -40.3103 65 -41.7990 66 -40.1749 67 -41.7990 68 -40.1749 69 -40.6567 70 -40.9256 71 -40.6567 72 -40.9256 73 -43.3625 74 -43.9092 75 -43.3625 76 -43.9092 77 -43.7662 78 -43.7930 79 -43.7662 80 -43.7930 81 -43.8772 82 -43.7641 83 -43.8772 84 -43.7641 85 -43.3163 86 -43.8189 87 -43.3163 88 -43.8189 89 -45.0314 90 -42.9339 91 -45.0314 92 -42.9339 93 -45.0592 94 -42.9908 95 -45.0592 96 -42.9908 E-fermi : -2.3313 XC(G=0): -4.2129 alpha+bet : -3.1374 Fermi energy: -2.3312888418 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2252 2.00000 2 -28.2067 2.00000 3 -25.9639 2.00000 4 -25.9499 2.00000 5 -25.4370 2.00000 6 -25.3482 2.00000 7 -25.2392 2.00000 8 -25.1713 2.00000 9 -25.1649 2.00000 10 -25.1556 2.00000 11 -25.1471 2.00000 12 -24.9201 2.00000 13 -24.8026 2.00000 14 -24.7552 2.00000 15 -24.3373 2.00000 16 -24.3297 2.00000 17 -24.0927 2.00000 18 -24.0604 2.00000 19 -24.0389 2.00000 20 -24.0286 2.00000 21 -23.8156 2.00000 22 -23.7205 2.00000 23 -23.2880 2.00000 24 -23.2694 2.00000 25 -22.8371 2.00000 26 -22.8176 2.00000 27 -22.5159 2.00000 28 -22.4806 2.00000 29 -22.0037 2.00000 30 -21.9900 2.00000 31 -21.7733 2.00000 32 -21.7157 2.00000 33 -21.6112 2.00000 34 -21.5551 2.00000 35 -21.1222 2.00000 36 -20.9478 2.00000 37 -20.8986 2.00000 38 -20.7858 2.00000 39 -20.7385 2.00000 40 -20.6797 2.00000 41 -14.5192 2.00000 42 -14.1557 2.00000 43 -13.7778 2.00000 44 -13.7433 2.00000 45 -13.5659 2.00000 46 -13.4676 2.00000 47 -13.2122 2.00000 48 -12.8835 2.00000 49 -12.6557 2.00000 50 -12.6243 2.00000 51 -12.6099 2.00000 52 -12.4906 2.00000 53 -12.3468 2.00000 54 -12.3168 2.00000 55 -11.7056 2.00000 56 -11.6445 2.00000 57 -11.5678 2.00000 58 -11.4645 2.00000 59 -11.4160 2.00000 60 -11.3883 2.00000 61 -11.2952 2.00000 62 -10.9414 2.00000 63 -10.8892 2.00000 64 -10.8427 2.00000 65 -10.6876 2.00000 66 -10.6308 2.00000 67 -10.5410 2.00000 68 -10.5312 2.00000 69 -10.3399 2.00000 70 -10.3194 2.00000 71 -10.2720 2.00000 72 -10.2112 2.00000 73 -10.1093 2.00000 74 -10.0482 2.00000 75 -9.9576 2.00000 76 -9.9081 2.00000 77 -9.8993 2.00000 78 -9.7385 2.00000 79 -9.7320 2.00000 80 -9.6930 2.00000 81 -9.5780 2.00000 82 -9.4720 2.00000 83 -9.4375 2.00000 84 -9.3586 2.00000 85 -9.2914 2.00000 86 -9.0806 2.00000 87 -8.6956 2.00000 88 -8.5701 2.00000 89 -8.5577 2.00000 90 -8.4184 2.00000 91 -8.4051 2.00000 92 -8.2685 2.00000 93 -8.2615 2.00000 94 -8.1971 2.00000 95 -8.0891 2.00000 96 -8.0620 2.00000 97 -7.9891 2.00000 98 -7.9384 2.00000 99 -7.8211 2.00000 100 -7.7955 2.00000 101 -7.6971 2.00000 102 -7.6765 2.00000 103 -7.6564 2.00000 104 -7.6478 2.00000 105 -7.6422 2.00000 106 -7.6059 2.00000 107 -7.5484 2.00000 108 -7.5339 2.00000 109 -7.4592 2.00000 110 -7.4520 2.00000 111 -7.4493 2.00000 112 -7.3781 2.00000 113 -7.3195 2.00000 114 -7.3025 2.00000 115 -7.2673 2.00000 116 -7.2344 2.00000 117 -7.2263 2.00000 118 -7.0663 2.00000 119 -7.0601 2.00000 120 -6.8398 2.00000 121 -6.7372 2.00000 122 -6.7078 2.00000 123 -6.5749 2.00000 124 -6.4733 2.00000 125 -6.4152 2.00000 126 -6.2736 2.00000 127 -6.1187 2.00000 128 -5.9828 2.00000 129 -5.9658 2.00000 130 -5.8750 2.00000 131 -5.7985 2.00000 132 -5.7111 2.00000 133 -5.5634 2.00000 134 -5.4702 2.00000 135 -5.3422 2.00000 136 -5.2447 2.00000 137 -5.2055 2.00000 138 -5.1296 2.00000 139 -5.0631 2.00000 140 -4.8964 2.00000 141 -4.8629 2.00000 142 -4.7958 2.00000 143 -4.7069 2.00000 144 -4.5894 2.00000 145 -4.5557 2.00000 146 -4.4411 2.00000 147 -4.4381 2.00000 148 -4.4136 2.00000 149 -4.4061 2.00000 150 -4.3083 2.00000 151 -4.2108 2.00000 152 -4.1836 2.00000 153 -3.8554 2.00000 154 -3.7629 2.00000 155 -2.9773 2.00000 156 -2.9477 2.00000 157 -2.9275 2.00000 158 -2.8413 2.00000 159 -2.6112 2.00000 160 -2.6005 2.00000 161 -1.1123 0.00000 162 0.1801 0.00000 163 0.3597 0.00000 164 0.7940 0.00000 165 1.3845 0.00000 166 1.5138 0.00000 167 2.0319 0.00000 168 2.1198 0.00000 169 2.2505 0.00000 170 2.2614 0.00000 171 2.3684 0.00000 172 2.5187 0.00000 173 2.6550 0.00000 174 2.7657 0.00000 175 2.9043 0.00000 176 3.0077 0.00000 177 3.0952 0.00000 178 3.1273 0.00000 179 3.1712 0.00000 180 3.3107 0.00000 181 3.3501 0.00000 182 3.4045 0.00000 183 3.4554 0.00000 184 3.5781 0.00000 185 3.6278 0.00000 186 3.7886 0.00000 187 3.8368 0.00000 188 3.8980 0.00000 189 3.9360 0.00000 190 4.0195 0.00000 191 4.0265 0.00000 192 4.0937 0.00000 193 4.1749 0.00000 194 4.3124 0.00000 195 4.4252 0.00000 196 4.4275 0.00000 197 4.4788 0.00000 198 4.5890 0.00000 199 4.6626 0.00000 200 4.8477 0.00000 201 4.9332 0.00000 202 5.0603 0.00000 203 5.0687 0.00000 204 5.1332 0.00000 205 5.1395 0.00000 206 5.2712 0.00000 207 5.3267 0.00000 208 5.3430 0.00000 209 5.4205 0.00000 210 5.4835 0.00000 211 5.5494 0.00000 212 5.5599 0.00000 213 5.5880 0.00000 214 5.6542 0.00000 215 5.7237 0.00000 216 5.7905 0.00000 217 5.8774 0.00000 218 5.9007 0.00000 219 5.9354 0.00000 220 5.9824 0.00000 221 6.0177 0.00000 222 6.0438 0.00000 223 6.1307 0.00000 224 6.1394 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2183 2.00000 2 -28.2090 2.00000 3 -25.9597 2.00000 4 -25.9527 2.00000 5 -25.4207 2.00000 6 -25.3784 2.00000 7 -25.2194 2.00000 8 -25.1832 2.00000 9 -25.1646 2.00000 10 -25.1526 2.00000 11 -25.1051 2.00000 12 -24.9884 2.00000 13 -24.7962 2.00000 14 -24.7729 2.00000 15 -24.3940 2.00000 16 -24.3817 2.00000 17 -24.1450 2.00000 18 -24.1288 2.00000 19 -23.9076 2.00000 20 -23.8831 2.00000 21 -23.7964 2.00000 22 -23.7273 2.00000 23 -23.2843 2.00000 24 -23.2749 2.00000 25 -22.8328 2.00000 26 -22.8230 2.00000 27 -22.5058 2.00000 28 -22.4882 2.00000 29 -22.0291 2.00000 30 -22.0208 2.00000 31 -21.7611 2.00000 32 -21.6782 2.00000 33 -21.6253 2.00000 34 -21.5489 2.00000 35 -21.0505 2.00000 36 -20.9653 2.00000 37 -20.8864 2.00000 38 -20.8246 2.00000 39 -20.7298 2.00000 40 -20.7046 2.00000 41 -14.5092 2.00000 42 -14.3504 2.00000 43 -13.7700 2.00000 44 -13.7513 2.00000 45 -13.5743 2.00000 46 -13.5122 2.00000 47 -13.0760 2.00000 48 -13.0137 2.00000 49 -12.8337 2.00000 50 -12.7769 2.00000 51 -12.5197 2.00000 52 -12.5041 2.00000 53 -12.2846 2.00000 54 -12.2055 2.00000 55 -11.6531 2.00000 56 -11.6506 2.00000 57 -11.4812 2.00000 58 -11.4204 2.00000 59 -11.3219 2.00000 60 -11.3073 2.00000 61 -11.2314 2.00000 62 -10.9484 2.00000 63 -10.9017 2.00000 64 -10.8901 2.00000 65 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4.67757 23.78763 0.014933 0.020123 -0.019535 3.99250 3.15285 18.89553 -0.033872 0.014019 0.036390 ----------------------------------------------------------------------------------- total drift: -0.003667 0.000439 -0.002675 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3644976570 eV energy without entropy= -505.3644976570 energy(sigma->0) = -505.36449766 d Force =-0.3043342E-04[-0.170E-03, 0.109E-03] d Energy = 0.1413507E-04-0.446E-04 d Force = 0.2285293E+02[ 0.229E+02, 0.229E+02] d Ewald = 0.2285293E+02 0.942E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9440801E-03 (-0.1445206E-01) number of electron 320.0000001 magnetization augmentation part 24.2999549 magnetization free energy = -0.499946995673E+03 energy without entropy= -0.499946995673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2840241E-03 (-0.3194105E-03) number of electron 320.0000001 magnetization augmentation part 24.2999539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 0.8284 free energy = -0.499947279697E+03 energy without entropy= -0.499947279697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1714013E-04 (-0.6022693E-05) number of electron 320.0000001 magnetization augmentation part 24.3000373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 1.0373 1.5804 free energy = -0.499947262557E+03 energy without entropy= -0.499947262557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5162481E-05 (-0.5757302E-05) number of electron 320.0000001 magnetization augmentation part 24.3000373 magnetization free energy = -0.499947257395E+03 energy without entropy= -0.499947257395E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6489 2 -41.6489 3 -44.3704 4 -44.3704 5 -99.7751 6 -96.7084 7 -99.7751 8 -96.7084 9 -79.4864 10 -76.1986 11 -79.4864 12 -76.1986 13 -79.8756 14 -76.2239 15 -79.8756 16 -76.2239 17 -79.1264 18 -76.7535 19 -79.1264 20 -76.7535 21 -79.4976 22 -76.5134 23 -79.4976 24 -76.5134 25 -78.5596 26 -76.9371 27 -78.5596 28 -76.9371 29 -78.0626 30 -77.0070 31 -78.0626 32 -77.0070 33 -77.8375 34 -77.3657 35 -77.8375 36 -77.3657 37 -80.4441 38 -80.4200 39 -80.4441 40 -80.4200 41 -80.4945 42 -80.3465 43 -80.4945 44 -80.3465 45 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5.7921 0.00000 217 5.8785 0.00000 218 5.9022 0.00000 219 5.9367 0.00000 220 5.9836 0.00000 221 6.0165 0.00000 222 6.0445 0.00000 223 6.1306 0.00000 224 6.1383 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2163 2.00000 2 -28.2070 2.00000 3 -25.9587 2.00000 4 -25.9517 2.00000 5 -25.4209 2.00000 6 -25.3787 2.00000 7 -25.2196 2.00000 8 -25.1834 2.00000 9 -25.1637 2.00000 10 -25.1517 2.00000 11 -25.1053 2.00000 12 -24.9888 2.00000 13 -24.7965 2.00000 14 -24.7732 2.00000 15 -24.3965 2.00000 16 -24.3844 2.00000 17 -24.1446 2.00000 18 -24.1284 2.00000 19 -23.9083 2.00000 20 -23.8846 2.00000 21 -23.7943 2.00000 22 -23.7258 2.00000 23 -23.2828 2.00000 24 -23.2734 2.00000 25 -22.8328 2.00000 26 -22.8232 2.00000 27 -22.5042 2.00000 28 -22.4866 2.00000 29 -22.0305 2.00000 30 -22.0222 2.00000 31 -21.7632 2.00000 32 -21.6806 2.00000 33 -21.6274 2.00000 34 -21.5510 2.00000 35 -21.0505 2.00000 36 -20.9652 2.00000 37 -20.8860 2.00000 38 -20.8245 2.00000 39 -20.7294 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0.003376 0.005999 1.66219 2.06522 21.75154 -0.002538 0.000289 -0.002432 5.36787 1.21471 19.84760 0.006872 0.003376 0.005999 5.26743 7.01552 21.75154 -0.002538 0.000289 -0.002432 2.51537 6.09089 23.13477 -0.003383 0.009519 0.004541 2.37344 3.17390 18.95998 0.028521 0.021430 0.032341 6.12061 1.14059 23.13477 -0.003383 0.009519 0.004541 5.97867 8.12420 18.95998 0.028521 0.021430 0.032341 6.20487 9.62749 23.78722 0.013174 0.018057 -0.016662 0.38685 8.10316 18.89482 -0.024395 0.011280 0.030973 2.59963 4.67719 23.78722 0.013174 0.018057 -0.016662 3.99208 3.15287 18.89482 -0.024395 0.011280 0.030973 ----------------------------------------------------------------------------------- total drift: -0.009643 -0.011382 -0.012361 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3645333444 eV energy without entropy= -505.3645333444 energy(sigma->0) = -505.36453334 d Force = 0.2196504E-05[-0.989E-04, 0.103E-03] d Energy = 0.3568742E-04-0.335E-04 d Force =-0.1392569E+02[-0.139E+02,-0.139E+02] d Ewald =-0.1392569E+02-0.884E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2870095E-03 (-0.3593901E-02) number of electron 320.0000001 magnetization augmentation part 24.3000946 magnetization free energy = -0.499947549566E+03 energy without entropy= -0.499947549566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7106525E-04 (-0.7871650E-04) number of electron 320.0000001 magnetization augmentation part 24.3001056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8255 0.8255 free energy = -0.499947620632E+03 energy without entropy= -0.499947620632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3769528E-05 (-0.1283973E-05) number of electron 320.0000001 magnetization augmentation part 24.3001056 magnetization free energy = -0.499947616862E+03 energy without entropy= -0.499947616862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6484 2 -41.6484 3 -44.3705 4 -44.3705 5 -99.7747 6 -96.7087 7 -99.7747 8 -96.7087 9 -79.4860 10 -76.1989 11 -79.4860 12 -76.1989 13 -79.8760 14 -76.2218 15 -79.8760 16 -76.2218 17 -79.1259 18 -76.7540 19 -79.1259 20 -76.7540 21 -79.4979 22 -76.5150 23 -79.4979 24 -76.5150 25 -78.5594 26 -76.9371 27 -78.5594 28 -76.9371 29 -78.0620 30 -77.0063 31 -78.0620 32 -77.0063 33 -77.8378 34 -77.3655 35 -77.8378 36 -77.3655 37 -80.4442 38 -80.4198 39 -80.4442 40 -80.4198 41 -80.4941 42 -80.3462 43 -80.4941 44 -80.3462 45 -81.2495 46 -79.6180 47 -81.2495 48 -79.6180 49 -42.4863 50 -39.9099 51 -42.4863 52 -39.9099 53 -42.1969 54 -39.9102 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-.532E-03 ----------------------------------------------------------------------------------------------- -.615E+02 -.800E+01 0.197E+03 0.263E-12 0.107E-13 -.145E-11 0.615E+02 0.798E+01 -.197E+03 0.323E-01 0.225E-01 0.639E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10506 9.66524 15.14149 0.005262 0.000436 -0.010252 3.49982 4.71494 15.14149 0.005262 0.000436 -0.010252 6.76749 9.21892 21.24309 0.004745 0.002096 -0.004881 3.16226 4.26863 21.24309 0.004745 0.002096 -0.004881 3.17154 8.27373 19.03923 0.011046 -0.001997 -0.003119 4.14739 1.25110 12.80835 0.012074 -0.018161 0.001538 6.77678 3.32344 19.03923 0.011046 -0.001997 -0.003119 0.54216 6.20139 12.80835 0.012074 -0.018161 0.001538 0.81070 2.52669 18.92245 0.017080 -0.003563 -0.001567 6.63947 6.91273 12.18026 -0.011744 0.003653 0.004220 4.41594 7.47698 18.92245 0.017080 -0.003563 -0.001567 3.03423 1.96244 12.18026 -0.011744 0.003653 0.004220 3.12290 8.78219 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7.09947 15.31752 -0.009335 -0.023045 -0.027004 0.65465 2.37805 14.49922 -0.008088 -0.006899 -0.000196 3.89430 2.14917 15.31752 -0.009335 -0.023045 -0.027004 4.25988 7.32834 14.49922 -0.008088 -0.006899 -0.000196 0.96668 1.24778 19.93958 -0.002750 0.011159 -0.001993 0.98630 6.99388 21.58530 0.003705 -0.007917 -0.004762 4.57191 6.19807 19.93958 -0.002750 0.011159 -0.001993 4.59154 2.04359 21.58530 0.003705 -0.007917 -0.004762 1.91801 0.10113 20.54534 -0.015319 0.014341 0.011690 1.88916 8.22320 21.56619 0.004361 0.003736 0.001959 5.52325 5.05143 20.54534 -0.015319 0.014341 0.011690 5.49440 3.27291 21.56619 0.004361 0.003736 0.001959 0.77017 5.04776 20.47131 0.023813 0.016290 0.006945 0.79928 3.31430 21.56067 -0.004703 0.002563 -0.004945 4.37540 0.09747 20.47131 0.023813 0.016290 0.006945 4.40452 8.26459 21.56067 -0.004703 0.002563 -0.004945 1.76291 6.16520 19.84786 0.006515 0.003792 0.004721 1.66226 2.06542 21.75177 -0.002419 0.001398 -0.002409 5.36814 1.21490 19.84786 0.006515 0.003792 0.004721 5.26750 7.01572 21.75177 -0.002419 0.001398 -0.002409 2.51578 6.09110 23.13518 -0.006358 0.013407 0.003814 2.37333 3.17393 18.96027 0.034539 0.023044 0.035284 6.12102 1.14081 23.13518 -0.006358 0.013407 0.003814 5.97856 8.12422 18.96027 0.034539 0.023044 0.035284 6.20514 9.62768 23.78743 0.013787 0.018782 -0.018271 0.38706 8.10315 18.89517 -0.029112 0.012506 0.033314 2.59991 4.67738 23.78743 0.013787 0.018782 -0.018271 3.99229 3.15286 18.89517 -0.029112 0.012506 0.033314 ----------------------------------------------------------------------------------- total drift: 0.000451 0.007588 0.001017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3645342501 eV energy without entropy= -505.3645342501 energy(sigma->0) = -505.36453425 d Force = 0.1735155E-04[-0.148E-04, 0.495E-04] d Energy = 0.9057468E-06 0.164E-04 d Force = 0.6962981E+01[ 0.696E+01, 0.696E+01] d Ewald = 0.6962981E+01 0.135E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6268356E-03 (-0.9412970E-02) number of electron 320.0000000 magnetization augmentation part 24.3003868 magnetization free energy = -0.499948247467E+03 energy without entropy= -0.499948247467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1778798E-03 (-0.2023501E-03) number of electron 320.0000000 magnetization augmentation part 24.3005265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 0.9105 free energy = -0.499948425347E+03 energy without entropy= -0.499948425347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8873227E-05 (-0.3998449E-05) number of electron 320.0000000 magnetization augmentation part 24.3005265 magnetization free energy = -0.499948416474E+03 energy without entropy= -0.499948416474E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6474 2 -41.6474 3 -44.3715 4 -44.3715 5 -99.7741 6 -96.7083 7 -99.7741 8 -96.7083 9 -79.4853 10 -76.1985 11 -79.4853 12 -76.1985 13 -79.8766 14 -76.2215 15 -79.8766 16 -76.2215 17 -79.1254 18 -76.7545 19 -79.1254 20 -76.7545 21 -79.4966 22 -76.5139 23 -79.4966 24 -76.5139 25 -78.5594 26 -76.9359 27 -78.5594 28 -76.9359 29 -78.0614 30 -77.0051 31 -78.0614 32 -77.0051 33 -77.8365 34 -77.3646 35 -77.8365 36 -77.3646 37 -80.4454 38 -80.4204 39 -80.4454 40 -80.4204 41 -80.4951 42 -80.3467 43 -80.4951 44 -80.3467 45 -81.2506 46 -79.6182 47 -81.2506 48 -79.6182 49 -42.4853 50 -39.9096 51 -42.4853 52 -39.9096 53 -42.1950 54 -39.9084 55 -42.1950 56 -39.9084 57 -41.0937 58 -40.3503 59 -41.0937 60 -40.3503 61 -42.0907 62 -40.3127 63 -42.0907 64 -40.3127 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----------------------------------------------------------------------------------------------- -.616E+02 -.812E+01 0.197E+03 -.661E-12 -.355E-12 0.106E-11 0.615E+02 0.805E+01 -.197E+03 0.715E-01 0.778E-01 0.182E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10494 9.66490 15.14116 0.005310 0.000370 -0.011539 3.49970 4.71460 15.14116 0.005310 0.000370 -0.011539 6.76787 9.21937 21.24352 0.003384 0.000206 -0.006654 3.16263 4.26908 21.24352 0.003384 0.000206 -0.006654 3.17165 8.27419 19.03949 0.009452 -0.005774 -0.008089 4.14694 1.25067 12.80804 0.014050 -0.017973 -0.001543 6.77689 3.32389 19.03949 0.009452 -0.005774 -0.008089 0.54170 6.20096 12.80804 0.014050 -0.017973 -0.001543 0.81074 2.52705 18.92253 0.018461 -0.004069 -0.000994 6.63895 6.91216 12.17998 -0.013582 0.004454 0.004081 4.41598 7.47734 18.92253 0.018461 -0.004069 -0.000994 3.03372 1.96187 12.17998 -0.013582 0.004454 0.004081 3.12315 8.78257 20.53219 -0.002029 0.005623 0.015491 4.43725 -0.04519 12.19238 -0.003486 0.007185 0.002216 6.72838 3.83228 20.53219 -0.002029 0.005623 0.015491 0.83201 4.90510 12.19238 -0.003486 0.007185 0.002216 3.15541 9.46016 18.20969 -0.007879 0.018129 -0.009577 3.73458 0.95753 14.29483 -0.006995 -0.005116 -0.007301 6.76064 4.50987 18.20969 -0.007879 0.018129 -0.009577 0.12935 5.90782 14.29483 -0.006995 -0.005116 -0.007301 2.00264 7.38269 18.83736 -0.020550 -0.009788 0.001426 5.36166 2.12568 12.86964 0.003091 0.005160 0.001390 5.60788 2.43239 18.83736 -0.020550 -0.009788 0.001426 1.75643 7.07597 12.86964 0.003091 0.005160 0.001390 0.99969 0.53007 16.79538 -0.009895 0.002745 -0.001919 5.76213 8.54473 13.97788 0.004072 -0.016375 -0.011181 4.60492 5.48036 16.79538 -0.009895 0.002745 -0.001919 2.15689 3.59444 13.97788 0.004072 -0.016375 -0.011181 1.74802 4.98733 16.24257 -0.004793 -0.004469 -0.002513 5.04417 4.56616 13.89931 0.013109 -0.025864 -0.017318 5.35326 0.03704 16.24257 -0.004793 -0.004469 -0.002513 1.43894 9.51645 13.89931 0.013109 -0.025864 -0.017318 0.58257 7.80323 15.99806 0.005763 0.020910 0.028719 7.04512 1.89403 14.77244 -0.000276 0.005272 -0.014761 4.18780 2.85293 15.99806 0.005763 0.020910 0.028719 3.43988 6.84433 14.77244 -0.000276 0.005272 -0.014761 1.10730 0.65120 20.74343 0.017002 -0.025816 -0.005243 1.04900 7.89627 21.99898 -0.004279 0.005318 0.011180 4.71254 5.60150 20.74343 0.017002 -0.025816 -0.005243 4.65424 2.94598 21.99898 -0.004279 0.005318 0.011180 1.59024 5.58200 20.66057 -0.014593 -0.018117 -0.001293 1.64640 3.02524 22.00195 0.006338 0.000607 0.010302 5.19548 0.63171 20.66057 -0.014593 -0.018117 -0.001293 5.25163 7.97553 22.00195 0.006338 0.000607 0.010302 3.03309 5.26374 23.14082 0.001686 -0.011313 0.011369 3.20823 3.44403 19.42064 -0.007248 -0.018097 -0.040971 6.63832 0.31344 23.14082 0.001686 -0.011313 0.011369 6.81347 8.39433 19.42064 -0.007248 -0.018097 -0.040971 1.11764 1.49323 16.74183 -0.007771 0.007264 -0.006195 6.16180 7.88939 13.30954 -0.005117 0.009271 0.005785 4.72288 6.44352 16.74183 -0.007771 0.007264 -0.006195 2.55657 2.93909 13.30954 -0.005117 0.009271 0.005785 1.82302 0.16101 17.18008 0.010407 -0.009052 0.006925 5.20686 9.08535 13.31611 0.002806 0.002031 0.002619 5.42826 5.11130 17.18008 0.010407 -0.009052 0.006925 1.60163 4.13505 13.31611 0.002806 0.002031 0.002619 1.07552 5.17185 15.51663 -0.002033 0.000392 -0.005230 5.89859 5.06508 14.00672 -0.008819 -0.010544 -0.002481 4.68075 0.22155 15.51663 -0.002033 0.000392 -0.005230 2.29335 0.11478 14.00672 -0.008819 -0.010544 -0.002481 1.70217 5.77425 16.81431 -0.002397 -0.002254 -0.003805 5.19470 3.76794 13.32528 -0.006721 0.018453 0.016879 5.30741 0.82396 16.81431 -0.002397 -0.002254 -0.003805 1.58946 8.71823 13.32528 -0.006721 0.018453 0.016879 1.54028 7.86863 15.79488 -0.001728 -0.002770 -0.004099 6.41131 1.99249 13.97554 0.006378 -0.006115 0.009734 5.14552 2.91834 15.79488 -0.001728 -0.002770 -0.004099 2.80608 6.94279 13.97554 0.006378 -0.006115 0.009734 0.28876 7.09918 15.31710 -0.007176 -0.020972 -0.024930 0.65444 2.37741 14.49856 -0.008457 -0.006648 0.000262 3.89400 2.14889 15.31710 -0.007176 -0.020972 -0.024930 4.25968 7.32771 14.49856 -0.008457 -0.006648 0.000262 0.96679 1.24811 19.93974 -0.002083 0.011081 -0.001813 0.98686 6.99420 21.58563 0.004071 -0.000159 -0.001156 4.57202 6.19841 19.93974 -0.002083 0.011081 -0.001813 4.59209 2.04391 21.58563 0.004071 -0.000159 -0.001156 1.91815 0.10152 20.54564 -0.011603 0.012522 0.010046 1.88945 8.22378 21.56667 0.007088 0.004547 0.000720 5.52339 5.05182 20.54564 -0.011603 0.012522 0.010046 5.49469 3.27348 21.56667 0.007088 0.004547 0.000720 0.77051 5.04818 20.47164 0.021246 0.014853 0.006052 0.79947 3.31455 21.56087 -0.005075 0.003944 -0.004893 4.37575 0.09789 20.47164 0.021246 0.014853 0.006052 4.40470 8.26485 21.56087 -0.005075 0.003944 -0.004893 1.76339 6.16554 19.84829 0.005546 0.004469 0.003800 1.66236 2.06576 21.75214 -0.001560 0.005589 -0.001084 5.36862 1.21524 19.84829 0.005546 0.004469 0.003800 5.26759 7.01605 21.75214 -0.001560 0.005589 -0.001084 2.51641 6.09154 23.13586 -0.006094 0.012857 0.003437 2.37337 3.17412 18.96097 0.028060 0.019068 0.027972 6.12164 1.14125 23.13586 -0.006094 0.012857 0.003437 5.97861 8.12441 18.96097 0.028060 0.019068 0.027972 6.20567 9.62810 23.78765 0.007778 0.010593 -0.009274 0.38721 8.10321 18.89596 -0.022860 0.008370 0.025448 2.60044 4.67780 23.78765 0.007778 0.010593 -0.009274 3.99244 3.15292 18.89596 -0.022860 0.008370 0.025448 ----------------------------------------------------------------------------------- total drift: -0.002786 0.003821 -0.004138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3647965023 eV energy without entropy= -505.3647965023 energy(sigma->0) = -505.36479650 d Force = 0.2598314E-03[ 0.223E-03, 0.296E-03] d Energy = 0.2622522E-03-0.242E-05 d Force = 0.1203172E+02[ 0.120E+02, 0.120E+02] d Ewald = 0.1203172E+02-0.699E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000262 1 .order -0.000260 -0.000296 -0.000223 (g-gl).g = 0.234E-02 g.g = 0.246E-02 gl.gl = 0.141E-02 g(Force) = 0.246E-02 g(Stress)= 0.000E+00 ortho =-0.110E-03 gamma = 1.66420 trial = 0.13046 opt step = 0.52186 (harmonic = 0.52862) maximal distance =0.00315423 next E = -505.365135 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4385272E-03 (-0.8516279E-01) number of electron 319.9999998 magnetization augmentation part 24.3013076 magnetization free energy = -0.499948863874E+03 energy without entropy= -0.499948863874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1656491E-02 (-0.1857265E-02) number of electron 319.9999998 magnetization augmentation part 24.3017779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 free energy = -0.499950520366E+03 energy without entropy= -0.499950520366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8735904E-04 (-0.3548533E-04) number of electron 319.9999998 magnetization augmentation part 24.3010457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 1.0083 1.5830 free energy = -0.499950433007E+03 energy without entropy= -0.499950433007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2046304E-04 (-0.2914721E-04) number of electron 319.9999998 magnetization augmentation part 24.3007703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.0761 0.9688 0.9688 free energy = -0.499950412544E+03 energy without entropy= -0.499950412544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1562585E-06 (-0.5826779E-05) number of electron 319.9999998 magnetization augmentation part 24.3007703 magnetization free energy = -0.499950412387E+03 energy without entropy= -0.499950412387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6437 2 -41.6437 3 -44.3770 4 -44.3770 5 -99.7740 6 -96.7041 7 -99.7740 8 -96.7041 9 -79.4849 10 -76.1937 11 -79.4849 12 -76.1937 13 -79.8802 14 -76.2168 15 -79.8802 16 -76.2168 17 -79.1250 18 -76.7542 19 -79.1250 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288760 Edisp (eV): -5.41477 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 80205.77813 80641.83644-87251.66994 -474.62477 145.07380 590.75507 Hartree 84967.39177 85319.11569-79433.77588 -329.18093 75.04553 337.22902 E(xc) -1471.32920 -1470.91017 -1474.25459 -0.52880 0.15967 1.79327 Local ************************162326.04037 794.59659 -199.92713 -884.81982 n-local -841.65026 -836.34996 -859.13262 -2.76369 -2.56472 2.65226 augment 207.82413 208.55882 219.61109 0.37527 -1.44865 -2.55071 Kinetic 6079.46864 6081.35870 6264.49193 8.35156 -15.73109 -44.91248 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79846 -6.84647 -5.85184 0.15619 -0.12900 0.14815 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0.351E+02 0.477E+02 -.243E+03 -.387E+02 -.530E+02 0.249E+03 0.356E+01 0.524E+01 -.557E+01 0.104E-03 0.103E-03 -.163E-03 -.338E+02 0.182E+02 -.446E+01 0.401E+02 -.205E+02 0.252E+00 -.634E+01 0.228E+01 0.418E+01 -.946E-04 0.227E-03 0.103E-02 0.351E+02 0.477E+02 -.243E+03 -.387E+02 -.530E+02 0.249E+03 0.356E+01 0.524E+01 -.557E+01 0.104E-03 0.103E-03 -.163E-03 -.338E+02 0.182E+02 -.446E+01 0.401E+02 -.205E+02 0.252E+00 -.634E+01 0.228E+01 0.418E+01 -.946E-04 0.227E-03 0.103E-02 ----------------------------------------------------------------------------------------------- -.616E+02 -.831E+01 0.197E+03 0.178E-12 0.362E-12 -.108E-11 0.616E+02 0.831E+01 -.197E+03 0.887E-02 0.542E-02 0.153E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10457 9.66388 15.14015 0.005314 -0.000611 -0.016540 3.49934 4.71359 15.14015 0.005314 -0.000611 -0.016540 6.76898 9.22071 21.24482 -0.000684 -0.005525 -0.012227 3.16375 4.27041 21.24482 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5.52381 5.05299 20.54651 0.000466 0.006789 0.005112 5.49556 3.27521 21.56812 0.016030 0.007352 -0.002908 0.77154 5.04944 20.47263 0.012490 0.010107 0.003344 0.80003 3.31533 21.56147 -0.006717 0.008466 -0.004849 4.37677 0.09915 20.47263 0.012490 0.010107 0.003344 4.40527 8.26562 21.56147 -0.006717 0.008466 -0.004849 1.76483 6.16655 19.84961 0.002809 0.007183 0.000749 1.66264 2.06676 21.75323 0.000862 0.018170 0.002918 5.37007 1.21626 19.84961 0.002809 0.007183 0.000749 5.26788 7.01705 21.75323 0.000862 0.018170 0.002918 2.51829 6.09286 23.13792 -0.004595 0.011411 0.002928 2.37350 3.17468 18.96305 0.007542 0.006671 0.005597 6.12352 1.14256 23.13792 -0.004595 0.011411 0.002928 5.97873 8.12498 18.96305 0.007542 0.006671 0.005597 6.20727 9.62936 23.78832 -0.010128 -0.014430 0.018834 0.38767 8.10340 18.89833 -0.003069 -0.004562 0.001455 2.60203 4.67906 23.78832 -0.010128 -0.014430 0.018834 3.99291 3.15310 18.89833 -0.003069 -0.004562 0.001455 ----------------------------------------------------------------------------------- total drift: -0.005431 -0.000926 -0.003773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3651812676 eV energy without entropy= -505.3651812676 energy(sigma->0) = -505.36518127 d Force = 0.3812103E-03[ 0.927E-04, 0.670E-03] d Energy = 0.3847653E-03-0.356E-05 d Force = 0.3609223E+02[ 0.361E+02, 0.361E+02] d Ewald = 0.3609223E+02 0.186E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4900749E-03 (-0.9440018E-02) number of electron 319.9999997 magnetization augmentation part 24.3010668 magnetization free energy = -0.499950902619E+03 energy without entropy= -0.499950902619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1898868E-03 (-0.2177361E-03) number of electron 319.9999997 magnetization augmentation part 24.3015712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 0.8829 free energy = -0.499951092505E+03 energy without entropy= -0.499951092505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1023738E-04 (-0.4543353E-05) number of electron 319.9999997 magnetization augmentation part 24.3010508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 1.0027 1.7244 free energy = -0.499951082268E+03 energy without entropy= -0.499951082268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8877978E-06 (-0.3573552E-05) number of electron 319.9999997 magnetization augmentation part 24.3010508 magnetization free energy = -0.499951081380E+03 energy without entropy= -0.499951081380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6440 2 -41.6440 3 -44.3777 4 -44.3777 5 -99.7756 6 -96.7043 7 -99.7756 8 -96.7043 9 -79.4874 10 -76.1895 11 -79.4874 12 -76.1895 13 -79.8789 14 -76.2175 15 -79.8789 16 -76.2175 17 -79.1255 18 -76.7554 19 -79.1255 20 -76.7554 21 -79.4965 22 -76.5104 23 -79.4965 24 -76.5104 25 -78.5590 26 -76.9321 27 -78.5590 28 -76.9321 29 -78.0580 30 -77.0021 31 -78.0580 32 -77.0021 33 -77.8310 34 -77.3646 35 -77.8310 36 -77.3646 37 -80.4515 38 -80.4229 39 -80.4515 40 -80.4229 41 -80.4996 42 -80.3489 43 -80.4996 44 -80.3489 45 -81.2556 46 -79.6206 47 -81.2556 48 -79.6206 49 -42.4837 50 -39.9079 51 -42.4837 52 -39.9079 53 -42.1909 54 -39.9025 55 -42.1909 56 -39.9025 57 -41.0910 58 -40.3470 59 -41.0910 60 -40.3470 61 -42.0862 62 -40.3143 63 -42.0862 64 -40.3143 65 -41.7942 66 -40.1745 67 -41.7942 68 -40.1745 69 -40.6387 70 -40.9265 71 -40.6387 72 -40.9265 73 -43.3645 74 -43.9044 75 -43.3645 76 -43.9044 77 -43.7819 78 -43.7977 79 -43.7819 80 -43.7977 81 -43.8911 82 -43.7648 83 -43.8911 84 -43.7648 85 -43.3176 86 -43.8210 87 -43.3176 88 -43.8210 89 -45.0346 90 -42.9529 91 -45.0346 92 -42.9529 93 -45.0757 94 -43.0062 95 -45.0757 96 -43.0062 E-fermi : -2.3312 XC(G=0): -4.2198 alpha+bet : -3.1374 Fermi energy: -2.3311661660 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2234 2.00000 2 -28.2047 2.00000 3 -25.9727 2.00000 4 -25.9590 2.00000 5 -25.4411 2.00000 6 -25.3524 2.00000 7 -25.2448 2.00000 8 -25.1694 2.00000 9 -25.1691 2.00000 10 -25.1588 2.00000 11 -25.1450 2.00000 12 -24.9248 2.00000 13 -24.8079 2.00000 14 -24.7595 2.00000 15 -24.3442 2.00000 16 -24.3376 2.00000 17 -24.0910 2.00000 18 -24.0610 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Hartree 84954.99485 85306.39636-79421.44431 -329.01504 74.89451 337.08994 E(xc) -1471.32538 -1470.90741 -1474.25215 -0.52849 0.15968 1.79351 Local ************************162301.54400 794.25067 -199.79938 -884.47038 n-local -841.67147 -836.36392 -859.15589 -2.76431 -2.57472 2.64753 augment 207.82118 208.55291 219.60836 0.37533 -1.45107 -2.55260 Kinetic 6079.46551 6081.31771 6264.51263 8.35166 -15.74662 -44.92824 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79796 -6.84611 -5.85157 0.15623 -0.12930 0.14824 ------------------------------------------------------------------------------------- Total 5.46940 3.92798 -1.83416 -3.61801 0.58554 0.27238 in kB 4.72120 3.39064 -1.58325 -3.12307 0.50544 0.23512 external pressure = 2.18 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 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0.239E-03 ----------------------------------------------------------------------------------------------- -.616E+02 -.845E+01 0.197E+03 0.711E-14 -.718E-12 -.521E-12 0.617E+02 0.846E+01 -.197E+03 -.624E-03 -.343E-02 -.808E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10451 9.66355 15.13967 0.004048 -0.001369 -0.015461 3.49927 4.71326 15.13967 0.004048 -0.001369 -0.015461 6.76934 9.22108 21.24512 -0.002223 -0.006768 -0.011828 3.16410 4.27079 21.24512 -0.002223 -0.006768 -0.011828 3.17212 8.27582 19.04025 -0.000968 -0.008064 -0.020337 4.14532 1.24878 12.80669 0.002957 0.006867 -0.016160 6.77736 3.32553 19.04025 -0.000968 -0.008064 -0.020337 0.54008 6.19907 12.80669 0.002957 0.006867 -0.016160 0.81111 2.52843 18.92288 0.015066 -0.004092 0.000407 6.63669 6.90996 12.17891 -0.005604 -0.000801 0.008745 4.41635 7.47873 18.92288 0.015066 -0.004092 0.000407 3.03146 1.95967 12.17891 -0.005604 -0.000801 0.008745 3.12413 8.78423 20.53283 -0.000279 0.005605 0.015915 4.43511 -0.04704 12.19138 0.001119 -0.006770 -0.001414 6.72936 3.83393 20.53283 -0.000279 0.005605 0.015915 0.82987 4.90325 12.19138 0.001119 -0.006770 -0.001414 3.15500 9.46154 18.20976 -0.005256 0.008544 0.000797 3.73412 0.95663 14.29372 -0.008189 -0.005275 0.002893 6.76024 4.51125 18.20976 -0.005256 0.008544 0.000797 0.12889 5.90693 14.29372 -0.008189 -0.005275 0.002893 2.00290 7.38401 18.83873 -0.012769 -0.007109 0.004858 5.35979 2.12401 12.86658 0.009488 0.006317 0.008474 5.60813 2.43371 18.83873 -0.012769 -0.007109 0.004858 1.75456 7.07431 12.86658 0.009488 0.006317 0.008474 0.99808 0.52917 16.79411 0.013779 0.010254 0.011425 5.76152 8.54374 13.97601 -0.002415 -0.003581 -0.005953 4.60332 5.47947 16.79411 0.013779 0.010254 0.011425 2.15628 3.59344 13.97601 -0.002415 -0.003581 -0.005953 1.74724 4.98534 16.24116 -0.003827 0.009083 0.005754 5.04525 4.56362 13.89900 -0.002513 -0.004971 0.002985 5.35248 0.03504 16.24116 -0.003827 0.009083 0.005754 1.44002 9.51391 13.89900 -0.002513 -0.004971 0.002985 0.58135 7.80231 15.99725 -0.005097 0.001742 0.011841 7.04399 1.89205 14.76948 -0.000933 0.000046 -0.007794 4.18658 2.85201 15.99725 -0.005097 0.001742 0.011841 3.43875 6.84235 14.76948 -0.000933 0.000046 -0.007794 1.10829 0.65241 20.74413 -0.008991 -0.005690 -0.005407 1.05058 7.89807 22.00098 -0.005844 -0.010964 0.000344 4.71353 5.60270 20.74413 -0.008991 -0.005690 -0.005407 4.65582 2.94778 22.00098 -0.005844 -0.010964 0.000344 1.59106 5.58347 20.66234 0.010743 -0.003540 0.000315 1.64684 3.02677 22.00378 0.000363 -0.005929 0.001288 5.19630 0.63318 20.66234 0.010743 -0.003540 0.000315 5.25208 7.97707 22.00378 0.000363 -0.005929 0.001288 3.03473 5.26495 23.14225 0.009099 0.011068 -0.005595 3.20843 3.44365 19.42186 0.001574 0.017296 0.024270 6.63997 0.31465 23.14225 0.009099 0.011068 -0.005595 6.81367 8.39395 19.42186 0.001574 0.017296 0.024270 1.11691 1.49233 16.74079 -0.015566 0.007874 -0.009570 6.16067 7.88876 13.30758 0.001261 -0.001239 -0.000564 4.72214 6.44262 16.74079 -0.015566 0.007874 -0.009570 2.55544 2.93846 13.30758 0.001261 -0.001239 -0.000564 1.82163 0.16158 17.18065 -0.003559 -0.013894 -0.000791 5.20560 9.08407 13.31426 0.005217 0.000715 0.007423 5.42687 5.11188 17.18065 -0.003559 -0.013894 -0.000791 1.60036 4.13378 13.31426 0.005217 0.000715 0.007423 1.07544 5.17067 15.51491 -0.006033 -0.002720 -0.008647 5.89893 5.06387 14.00675 -0.008504 -0.019499 -0.008740 4.68068 0.22038 15.51491 -0.006033 -0.002720 -0.008647 2.29369 0.11357 14.00675 -0.008504 -0.019499 -0.008740 1.70107 5.77274 16.81258 -0.000265 -0.011276 -0.008040 5.19428 3.76602 13.32458 0.004298 0.007693 0.005009 5.30631 0.82245 16.81258 -0.000265 -0.011276 -0.008040 1.58904 8.71631 13.32458 0.004298 0.007693 0.005009 1.53900 7.86838 15.79437 -0.000120 -0.004620 -0.006428 6.41041 1.99082 13.97271 0.003560 -0.006054 0.006342 5.14423 2.91808 15.79437 -0.000120 -0.004620 -0.006428 2.80518 6.94111 13.97271 0.003560 -0.006054 0.006342 0.28754 7.09791 15.31523 0.003617 -0.003952 -0.007743 0.65354 2.37482 14.49597 -0.004055 -0.002331 -0.002146 3.89277 2.14762 15.31523 0.003617 -0.003952 -0.007743 4.25878 7.32512 14.49597 -0.004055 -0.002331 -0.002146 0.96723 1.24955 19.94038 0.001788 0.006628 0.003426 0.98911 6.99569 21.58701 0.003705 0.014561 0.006252 4.57247 6.19985 19.94038 0.001788 0.006628 0.003426 4.59435 2.04540 21.58701 0.003705 0.014561 0.006252 1.91871 0.10314 20.54684 0.009180 0.001313 0.001831 1.89076 8.22613 21.56855 0.007280 0.003680 0.001101 5.52395 5.05344 20.54684 0.009180 0.001313 0.001831 5.49600 3.27583 21.56855 0.007280 0.003680 0.001101 0.77199 5.04995 20.47298 0.001557 0.003415 0.000588 0.80014 3.31566 21.56161 -0.000826 0.007232 -0.001624 4.37723 0.09965 20.47298 0.001557 0.003415 0.000588 4.40538 8.26596 21.56161 -0.000826 0.007232 -0.001624 1.76532 6.16695 19.85004 0.000589 0.004389 0.003952 1.66274 2.06726 21.75361 0.002063 0.009854 0.001597 5.37056 1.21666 19.85004 0.000589 0.004389 0.003952 5.26798 7.01756 21.75361 0.002063 0.009854 0.001597 2.51884 6.09339 23.13860 -0.002359 0.007958 0.001956 2.37361 3.17493 18.96378 -0.001259 0.002479 -0.002453 6.12408 1.14310 23.13860 -0.002359 0.007958 0.001956 5.97885 8.12522 18.96378 -0.001259 0.002479 -0.002453 6.20768 9.62962 23.78873 -0.004270 -0.007348 0.010080 0.38779 8.10341 18.89910 -0.000627 -0.006761 -0.003171 2.60244 4.67932 23.78873 -0.004270 -0.007348 0.010080 3.99302 3.15312 18.89910 -0.000627 -0.006761 -0.003171 ----------------------------------------------------------------------------------- total drift: 0.010797 0.006434 0.004372 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3655399602 eV energy without entropy= -505.3655399602 energy(sigma->0) = -505.36553996 d Force = 0.3393769E-03[ 0.211E-03, 0.467E-03] d Energy = 0.3586925E-03-0.193E-04 d Force = 0.1279639E+02[ 0.128E+02, 0.128E+02] d Ewald = 0.1279638E+02 0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000359 1 .order -0.000339 -0.000467 -0.000211 (g-gl).g = 0.148E-02 g.g = 0.210E-02 gl.gl = 0.246E-02 g(Force) = 0.210E-02 g(Stress)= 0.000E+00 ortho = 0.237E-03 gamma = 0.60123 trial = 0.20874 opt step = 0.38095 (harmonic = 0.38095) maximal distance =0.00141110 next E = -505.365608 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2712435E-03 (-0.6462360E-02) number of electron 319.9999997 magnetization augmentation part 24.3010309 magnetization free energy = -0.499951353511E+03 energy without entropy= -0.499951353511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1293838E-03 (-0.1507952E-03) number of electron 319.9999997 magnetization augmentation part 24.3014672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 0.8802 free energy = -0.499951482895E+03 energy without entropy= -0.499951482895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8294825E-05 (-0.3380093E-05) number of electron 319.9999997 magnetization augmentation part 24.3014672 magnetization free energy = -0.499951474600E+03 energy without entropy= -0.499951474600E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6444 2 -41.6444 3 -44.3776 4 -44.3776 5 -99.7753 6 -96.7045 7 -99.7753 8 -96.7045 9 -79.4886 10 -76.1891 11 -79.4886 12 -76.1891 13 -79.8771 14 -76.2224 15 -79.8771 16 -76.2224 17 -79.1261 18 -76.7558 19 -79.1261 20 -76.7558 21 -79.4964 22 -76.5082 23 -79.4964 24 -76.5082 25 -78.5590 26 -76.9316 27 -78.5590 28 -76.9316 29 -78.0572 30 -77.0030 31 -78.0572 32 -77.0030 33 -77.8287 34 -77.3645 35 -77.8287 36 -77.3645 37 -80.4509 38 -80.4228 39 -80.4509 40 -80.4228 41 -80.4994 42 -80.3489 43 -80.4994 44 -80.3489 45 -81.2558 46 -79.6211 47 -81.2558 48 -79.6211 49 -42.4838 50 -39.9108 51 -42.4838 52 -39.9108 53 -42.1903 54 -39.9037 55 -42.1903 56 -39.9037 57 -41.0886 58 -40.3488 59 -41.0886 60 -40.3488 61 -42.0920 62 -40.3206 63 -42.0920 64 -40.3206 65 -41.7922 66 -40.1778 67 -41.7922 68 -40.1778 69 -40.6327 70 -40.9289 71 -40.6327 72 -40.9289 73 -43.3628 74 -43.9057 75 -43.3628 76 -43.9057 77 -43.7842 78 -43.7943 79 -43.7842 80 -43.7943 81 -43.8936 82 -43.7617 83 -43.8936 84 -43.7617 85 -43.3160 86 -43.8225 87 -43.3160 88 -43.8225 89 -45.0334 90 -42.9561 91 -45.0334 92 -42.9561 93 -45.0721 94 -43.0073 95 -45.0721 96 -43.0073 E-fermi : -2.3301 XC(G=0): -4.2172 alpha+bet : -3.1374 Fermi energy: -2.3300720959 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2209 2.00000 2 -28.2022 2.00000 3 -25.9713 2.00000 4 -25.9575 2.00000 5 -25.4407 2.00000 6 -25.3522 2.00000 7 -25.2445 2.00000 8 -25.1692 2.00000 9 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-7.4517 2.00000 111 -7.4501 2.00000 112 -7.3739 2.00000 113 -7.3190 2.00000 114 -7.3013 2.00000 115 -7.2700 2.00000 116 -7.2380 2.00000 117 -7.2224 2.00000 118 -7.0593 2.00000 119 -7.0539 2.00000 120 -6.8311 2.00000 121 -6.7358 2.00000 122 -6.7026 2.00000 123 -6.5723 2.00000 124 -6.4780 2.00000 125 -6.4200 2.00000 126 -6.2689 2.00000 127 -6.1189 2.00000 128 -5.9825 2.00000 129 -5.9662 2.00000 130 -5.8757 2.00000 131 -5.7986 2.00000 132 -5.7124 2.00000 133 -5.5588 2.00000 134 -5.4669 2.00000 135 -5.3398 2.00000 136 -5.2403 2.00000 137 -5.2016 2.00000 138 -5.1267 2.00000 139 -5.0594 2.00000 140 -4.8940 2.00000 141 -4.8590 2.00000 142 -4.7932 2.00000 143 -4.7027 2.00000 144 -4.5859 2.00000 145 -4.5525 2.00000 146 -4.4383 2.00000 147 -4.4349 2.00000 148 -4.4105 2.00000 149 -4.4032 2.00000 150 -4.3056 2.00000 151 -4.2050 2.00000 152 -4.1786 2.00000 153 -3.8518 2.00000 154 -3.7591 2.00000 155 -2.9741 2.00000 156 -2.9438 2.00000 157 -2.9243 2.00000 158 -2.8388 2.00000 159 -2.6064 2.00000 160 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 80183.09225 80619.02222-87229.52186 -474.29494 145.36357 590.37066 Hartree 84944.48359 85295.63081-79410.99740 -328.89865 74.77209 336.97222 E(xc) -1471.32303 -1470.90610 -1474.25067 -0.52847 0.15954 1.79375 Local ************************162281.06863 793.98575 -199.69968 -884.17766 n-local -841.69883 -836.39067 -859.18774 -2.76008 -2.58309 2.64374 augment 207.82327 208.55141 219.61067 0.37608 -1.45344 -2.55401 Kinetic 6079.45578 6081.27479 6264.52353 8.35319 -15.76272 -44.94067 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79755 -6.84581 -5.85135 0.15627 -0.12954 0.14831 ------------------------------------------------------------------------------------- Total 5.45062 3.96192 -1.86754 -3.61084 0.66673 0.25634 in kB 4.70499 3.41994 -1.61206 -3.11688 0.57552 0.22127 external pressure = 2.17 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 ----------------------------------------------------------------------------------------------- 0.114E+01 -.420E+01 0.150E+03 -.478E+00 0.385E+01 -.150E+03 -.673E+00 0.332E+00 0.657E+00 0.297E-04 0.601E-03 -.124E-03 0.114E+01 -.420E+01 0.150E+03 -.478E+00 0.385E+01 -.150E+03 -.673E+00 0.332E+00 0.657E+00 0.297E-04 0.601E-03 -.124E-03 -.283E+01 0.615E+00 -.283E+03 0.277E+01 -.120E+01 0.282E+03 0.783E-01 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-.386E+02 -.529E+02 0.249E+03 0.355E+01 0.523E+01 -.556E+01 -.458E-03 -.147E-03 -.135E-03 -.338E+02 0.182E+02 -.452E+01 0.402E+02 -.205E+02 0.302E+00 -.635E+01 0.229E+01 0.418E+01 -.129E-04 0.224E-04 -.830E-03 ----------------------------------------------------------------------------------------------- -.617E+02 -.859E+01 0.197E+03 -.284E-12 -.941E-12 0.177E-12 0.616E+02 0.856E+01 -.197E+03 0.731E-01 0.375E-01 -.109E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10446 9.66328 15.13926 0.003468 -0.001633 -0.013991 3.49922 4.71298 15.13926 0.003468 -0.001633 -0.013991 6.76963 9.22139 21.24536 -0.003281 -0.007745 -0.011302 3.16439 4.27110 21.24536 -0.003281 -0.007745 -0.011302 3.17224 8.27604 19.04025 -0.004373 -0.000606 -0.016011 4.14511 1.24829 12.80633 -0.008293 0.027052 -0.016842 6.77748 3.32574 19.04025 -0.004373 -0.000606 -0.016011 0.53988 6.19859 12.80633 -0.008293 0.027052 -0.016842 0.81132 2.52868 18.92296 0.011805 -0.002381 -0.000127 6.63610 6.90957 12.17871 0.002389 -0.009137 0.011710 4.41655 7.47897 18.92296 0.011805 -0.002381 -0.000127 3.03086 1.95928 12.17871 0.002389 -0.009137 0.011710 3.12432 8.78463 20.53311 0.000948 0.003035 0.010229 4.43466 -0.04742 12.19119 0.000851 -0.014722 -0.005294 6.72955 3.83434 20.53311 0.000948 0.003035 0.010229 0.82942 4.90288 12.19119 0.000851 -0.014722 -0.005294 3.15488 9.46196 18.20974 -0.004289 0.000869 0.006103 3.73396 0.95642 14.29350 -0.007308 -0.006411 0.004094 6.76012 4.51166 18.20974 -0.004289 0.000869 0.006103 0.12873 5.90671 14.29350 -0.007308 -0.006411 0.004094 2.00283 7.38422 18.83904 -0.008129 -0.004696 0.005500 5.35948 2.12373 12.86601 0.006509 0.001925 0.005108 5.60806 2.43393 18.83904 -0.008129 -0.004696 0.005500 1.75424 7.07403 12.86601 0.006509 0.001925 0.005108 0.99785 0.52906 16.79393 0.013777 0.009677 0.011104 5.76140 8.54345 13.97553 -0.005792 0.002307 -0.000839 4.60308 5.47935 16.79393 0.013777 0.009677 0.011104 2.15617 3.59316 13.97553 -0.005792 0.002307 -0.000839 1.74708 4.98514 16.24108 -0.007000 -0.009592 -0.015794 5.04553 4.56298 13.89887 -0.010996 0.005057 0.013175 5.35232 0.03484 16.24108 -0.007000 -0.009592 -0.015794 1.44029 9.51328 13.89887 -0.010996 0.005057 0.013175 0.58109 7.80221 15.99725 -0.007783 -0.008197 0.001439 7.04376 1.89170 14.76876 -0.002845 -0.006169 -0.001568 4.18632 2.85192 15.99725 -0.007783 -0.008197 0.001439 3.43853 6.84199 14.76876 -0.002845 -0.006169 -0.001568 1.10851 0.65255 20.74425 -0.017309 0.003102 -0.007084 1.05080 7.89828 22.00139 0.003500 0.000214 0.000028 4.71374 5.60284 20.74425 -0.017309 0.003102 -0.007084 4.65603 2.94799 22.00139 0.003500 0.000214 0.000028 1.59121 5.58368 20.66271 0.021850 0.004842 -0.000707 1.64698 3.02698 22.00419 -0.004858 0.002913 0.000115 5.19644 0.63339 20.66271 0.021850 0.004842 -0.000707 5.25222 7.97727 22.00419 -0.004858 0.002913 0.000115 3.03518 5.26529 23.14244 0.003029 0.008860 0.002445 3.20844 3.44364 19.42218 0.007454 0.022710 0.034542 6.64042 0.31500 23.14244 0.003029 0.008860 0.002445 6.81368 8.39394 19.42218 0.007454 0.022710 0.034542 1.11666 1.49218 16.74052 -0.015368 0.009217 -0.009496 6.16043 7.88867 13.30723 0.005061 -0.007438 -0.005997 4.72190 6.44248 16.74052 -0.015368 0.009217 -0.009496 2.55519 2.93838 13.30723 0.005061 -0.007438 -0.005997 1.82134 0.16161 17.18077 -0.004016 -0.014086 -0.001283 5.20538 9.08383 13.31393 0.005841 -0.000240 0.007953 5.42657 5.11191 17.18077 -0.004016 -0.014086 -0.001283 1.60014 4.13353 13.31393 0.005841 -0.000240 0.007953 1.07536 5.17043 15.51447 -0.001707 -0.003762 -0.003135 5.89891 5.06350 14.00671 -0.004189 -0.018596 -0.009485 4.68059 0.22014 15.51447 -0.001707 -0.003762 -0.003135 2.29368 0.11320 14.00671 -0.004189 -0.018596 -0.009485 1.70086 5.77222 16.81207 -0.001204 0.008647 0.006791 5.19419 3.76577 13.32455 0.008383 -0.003776 -0.004183 5.30610 0.82192 16.81207 -0.001204 0.008647 0.006791 1.58895 8.71607 13.32455 0.008383 -0.003776 -0.004183 1.53875 7.86830 15.79423 -0.001548 -0.004554 -0.005478 6.41029 1.99043 13.97222 0.000146 -0.004666 0.001012 5.14399 2.91800 15.79423 -0.001548 -0.004554 -0.005478 2.80505 6.94073 13.97222 0.000146 -0.004666 0.001012 0.28729 7.09757 15.31474 0.007362 0.004594 0.001194 0.65330 2.37426 14.49546 0.001445 0.001484 -0.004491 3.89252 2.14727 15.31474 0.007362 0.004594 0.001194 4.25853 7.32456 14.49546 0.001445 0.001484 -0.004491 0.96732 1.24991 19.94049 0.003438 0.003139 0.007312 0.98960 6.99614 21.58735 0.002252 0.007271 0.003629 4.57256 6.20021 19.94049 0.003438 0.003139 0.007312 4.59484 2.04585 21.58735 0.002252 0.007271 0.003629 1.91883 0.10351 20.54712 0.016549 -0.003135 -0.000707 1.89113 8.22665 21.56891 0.000339 0.000750 0.004513 5.52406 5.05381 20.54712 0.016549 -0.003135 -0.000707 5.49636 3.27635 21.56891 0.000339 0.000750 0.004513 0.77237 5.05037 20.47327 -0.007085 -0.001990 -0.001421 0.80024 3.31594 21.56173 0.004265 0.006350 0.001224 4.37760 0.10007 20.47327 -0.007085 -0.001990 -0.001421 4.40547 8.26623 21.56173 0.004265 0.006350 0.001224 1.76573 6.16728 19.85040 -0.000865 0.002296 0.006772 1.66283 2.06768 21.75392 0.003345 0.003206 0.000728 5.37096 1.21699 19.85040 -0.000865 0.002296 0.006772 5.26806 7.01797 21.75392 0.003345 0.003206 0.000728 2.51930 6.09384 23.13917 -0.000081 0.004766 0.001116 2.37371 3.17513 18.96438 -0.008208 -0.000840 -0.008796 6.12454 1.14354 23.13917 -0.000081 0.004766 0.001116 5.97894 8.12543 18.96438 -0.008208 -0.000840 -0.008796 6.20801 9.62983 23.78906 0.000825 -0.001476 0.002893 0.38788 8.10342 18.89974 0.001695 -0.008434 -0.006698 2.60278 4.67954 23.78906 0.000825 -0.001476 0.002893 3.99312 3.15313 18.89974 0.001695 -0.008434 -0.006698 ----------------------------------------------------------------------------------- total drift: -0.001085 0.002973 -0.005458 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3656772317 eV energy without entropy= -505.3656772317 energy(sigma->0) = -505.36567723 d Force = 0.1171301E-03[ 0.599E-04, 0.174E-03] d Energy = 0.1372715E-03-0.201E-04 d Force = 0.1055570E+02[ 0.106E+02, 0.106E+02] d Ewald = 0.1055570E+02 0.202E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1143321E-03 (-0.2557500E-01) number of electron 319.9999996 magnetization augmentation part 24.3010817 magnetization free energy = -0.499951368563E+03 energy without entropy= -0.499951368563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4883407E-03 (-0.5717175E-03) number of electron 319.9999996 magnetization augmentation part 24.3019495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 0.8974 free energy = -0.499951856904E+03 energy without entropy= -0.499951856904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2858789E-04 (-0.1271873E-04) number of electron 319.9999996 magnetization augmentation part 24.3010837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 1.0070 1.7304 free energy = -0.499951828316E+03 energy without entropy= -0.499951828316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5335525E-05 (-0.9732584E-05) number of electron 319.9999996 magnetization augmentation part 24.3010837 magnetization free energy = -0.499951822980E+03 energy without entropy= -0.499951822980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6468 2 -41.6468 3 -44.3767 4 -44.3767 5 -99.7778 6 -96.7060 7 -99.7778 8 -96.7060 9 -79.4923 10 -76.1831 11 -79.4923 12 -76.1831 13 -79.8741 14 -76.2247 15 -79.8741 16 -76.2247 17 -79.1266 18 -76.7593 19 -79.1266 20 -76.7593 21 -79.4995 22 -76.5110 23 -79.4995 24 -76.5110 25 -78.5592 26 -76.9347 27 -78.5592 28 -76.9347 29 -78.0571 30 -77.0067 31 -78.0571 32 -77.0067 33 -77.8271 34 -77.3698 35 -77.8271 36 -77.3698 37 -80.4502 38 -80.4199 39 -80.4502 40 -80.4199 41 -80.4975 42 -80.3459 43 -80.4975 44 -80.3459 45 -81.2532 46 -79.6214 47 -81.2532 48 -79.6214 49 -42.4852 50 -39.9152 51 -42.4852 52 -39.9152 53 -42.1903 54 -39.9071 55 -42.1903 56 -39.9071 57 -41.0844 58 -40.3540 59 -41.0844 60 -40.3540 61 -42.1043 62 -40.3314 63 -42.1043 64 -40.3314 65 -41.7902 66 -40.1847 67 -41.7902 68 -40.1847 69 -40.6222 70 -40.9365 71 -40.6222 72 -40.9365 73 -43.3602 74 -43.9083 75 -43.3602 76 -43.9083 77 -43.7874 78 -43.7867 79 -43.7874 80 -43.7867 81 -43.8980 82 -43.7553 83 -43.8980 84 -43.7553 85 -43.3130 86 -43.8251 87 -43.3130 88 -43.8251 89 -45.0296 90 -42.9627 91 -45.0296 92 -42.9627 93 -45.0656 94 -43.0101 95 -45.0656 96 -43.0101 E-fermi : -2.3306 XC(G=0): -4.2196 alpha+bet : -3.1374 Fermi energy: -2.3305864433 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2176 2.00000 2 -28.1989 2.00000 3 -25.9668 2.00000 4 -25.9529 2.00000 5 -25.4390 2.00000 6 -25.3509 2.00000 7 -25.2435 2.00000 8 -25.1690 2.00000 9 -25.1678 2.00000 10 -25.1563 2.00000 11 -25.1447 2.00000 12 -24.9233 2.00000 13 -24.8065 2.00000 14 -24.7581 2.00000 15 -24.3461 2.00000 16 -24.3402 2.00000 17 -24.0924 2.00000 18 -24.0628 2.00000 19 -24.0431 2.00000 20 -24.0284 2.00000 21 -23.8102 2.00000 22 -23.7164 2.00000 23 -23.2855 2.00000 24 -23.2673 2.00000 25 -22.8328 2.00000 26 -22.8139 2.00000 27 -22.4992 2.00000 28 -22.4647 2.00000 29 -22.0108 2.00000 30 -21.9974 2.00000 31 -21.7741 2.00000 32 -21.7216 2.00000 33 -21.6168 2.00000 34 -21.5577 2.00000 35 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3.8344 0.00000 188 3.8841 0.00000 189 3.9331 0.00000 190 4.0112 0.00000 191 4.0257 0.00000 192 4.0887 0.00000 193 4.1742 0.00000 194 4.3109 0.00000 195 4.3990 0.00000 196 4.4258 0.00000 197 4.4670 0.00000 198 4.5899 0.00000 199 4.6494 0.00000 200 4.8446 0.00000 201 4.9321 0.00000 202 5.0497 0.00000 203 5.0667 0.00000 204 5.1165 0.00000 205 5.1375 0.00000 206 5.2566 0.00000 207 5.3004 0.00000 208 5.3470 0.00000 209 5.4167 0.00000 210 5.4829 0.00000 211 5.5507 0.00000 212 5.5574 0.00000 213 5.5807 0.00000 214 5.6513 0.00000 215 5.7187 0.00000 216 5.7873 0.00000 217 5.8758 0.00000 218 5.8977 0.00000 219 5.9382 0.00000 220 5.9806 0.00000 221 6.0119 0.00000 222 6.0435 0.00000 223 6.1274 0.00000 224 6.1400 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2012 2.00000 3 -25.9626 2.00000 4 -25.9557 2.00000 5 -25.4230 2.00000 6 -25.3811 2.00000 7 -25.2230 2.00000 8 -25.1862 2.00000 9 -25.1623 2.00000 10 -25.1502 2.00000 11 -25.1067 2.00000 12 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----------------------------------------------------------------------------------- 7.10435 9.66273 15.13846 0.001538 -0.002947 -0.011633 3.49911 4.71243 15.13846 0.001538 -0.002947 -0.011633 6.77021 9.22201 21.24585 -0.005639 -0.009624 -0.009727 3.16497 4.27171 21.24585 -0.005639 -0.009624 -0.009727 3.17248 8.27647 19.04025 -0.011855 0.016307 -0.005833 4.14470 1.24732 12.80562 -0.035366 0.067675 -0.021342 6.77771 3.32617 19.04025 -0.011855 0.016307 -0.005833 0.53947 6.19762 12.80562 -0.035366 0.067675 -0.021342 0.81173 2.52918 18.92311 0.001229 -0.001112 -0.002505 6.63491 6.90879 12.17830 0.028072 -0.022305 0.021561 4.41696 7.47947 18.92311 0.001229 -0.001112 -0.002505 3.02967 1.95849 12.17830 0.028072 -0.022305 0.021561 3.12470 8.78544 20.53369 0.002018 -0.006527 -0.006690 4.43376 -0.04817 12.19081 0.009381 -0.029514 -0.012657 6.72993 3.83514 20.53369 0.002018 -0.006527 -0.006690 0.82852 4.90213 12.19081 0.009381 -0.029514 -0.012657 3.15464 9.46278 18.20969 -0.001917 -0.020526 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8.12584 18.96557 -0.022682 -0.007769 -0.021906 6.20869 9.63026 23.78973 0.010548 0.010235 -0.011411 0.38808 8.10344 18.90101 0.005709 -0.012031 -0.014031 2.60345 4.67996 23.78973 0.010548 0.010235 -0.011411 3.99331 3.15315 18.90101 0.005709 -0.012031 -0.014031 ----------------------------------------------------------------------------------- total drift: 0.018048 0.009584 0.005650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3655137960 eV energy without entropy= -505.3655137960 energy(sigma->0) = -505.36551380 d Force =-0.2230058E-03[-0.566E-03, 0.120E-03] d Energy =-0.1634357E-03-0.596E-04 d Force = 0.2110874E+02[ 0.211E+02, 0.211E+02] d Ewald = 0.2110874E+02 0.371E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5742198E-03 (-0.1748978E-01) number of electron 319.9999997 magnetization augmentation part 24.3006972 magnetization free energy = -0.499951254096E+03 energy without entropy= -0.499951254096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3488547E-03 (-0.3937335E-03) number of electron 319.9999997 magnetization augmentation part 24.3001528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8778 0.8778 free energy = -0.499951602951E+03 energy without entropy= -0.499951602951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1968686E-04 (-0.7848143E-05) number of electron 319.9999997 magnetization augmentation part 24.3007852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 1.0259 1.6862 free energy = -0.499951583264E+03 energy without entropy= -0.499951583264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4999834E-05 (-0.5970694E-05) number of electron 319.9999997 magnetization augmentation part 24.3007852 magnetization free energy = -0.499951578264E+03 energy without entropy= -0.499951578264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6462 2 -41.6462 3 -44.3766 4 -44.3766 5 -99.7754 6 -96.7050 7 -99.7754 8 -96.7050 9 -79.4890 10 -76.1896 11 -79.4890 12 -76.1896 13 -79.8762 14 -76.2252 15 -79.8762 16 -76.2252 17 -79.1268 18 -76.7564 19 -79.1268 20 -76.7564 21 -79.4961 22 -76.5077 23 -79.4961 24 -76.5077 25 -78.5601 26 -76.9323 27 -78.5601 28 -76.9323 29 -78.0576 30 -77.0045 31 -78.0576 32 -77.0045 33 -77.8285 34 -77.3662 35 -77.8285 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--------------------------------------------------- free energy TOTEN = -505.3656914173 eV energy without entropy= -505.3656914173 energy(sigma->0) = -505.36569142 d Force = 0.1825682E-03[-0.102E-03, 0.467E-03] d Energy = 0.1776214E-03 0.495E-05 d Force =-0.1741858E+02[-0.174E+02,-0.174E+02] d Ewald =-0.1741858E+02-0.295E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8837976E-04 (-0.4363428E-02) number of electron 319.9999996 magnetization augmentation part 24.3010302 magnetization free energy = -0.499951671644E+03 energy without entropy= -0.499951671644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8607927E-04 (-0.9795941E-04) number of electron 319.9999996 magnetization augmentation part 24.3013128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 0.8669 free energy = -0.499951757723E+03 energy without entropy= -0.499951757723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5180023E-05 (-0.1815182E-05) number of electron 319.9999996 magnetization augmentation part 24.3013128 magnetization free energy = -0.499951752543E+03 energy without entropy= -0.499951752543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6462 2 -41.6462 3 -44.3766 4 -44.3766 5 -99.7758 6 -96.7055 7 -99.7758 8 -96.7055 9 -79.4903 10 -76.1871 11 -79.4903 12 -76.1871 13 -79.8749 14 -76.2260 15 -79.8749 16 -76.2260 17 -79.1265 18 -76.7577 19 -79.1265 20 -76.7577 21 -79.4972 22 -76.5087 23 -79.4972 24 -76.5087 25 -78.5594 26 -76.9332 27 -78.5594 28 -76.9332 29 -78.0571 30 -77.0055 31 -78.0571 32 -77.0055 33 -77.8274 34 -77.3674 35 -77.8274 36 -77.3674 37 -80.4499 38 -80.4210 39 -80.4499 40 -80.4210 41 -80.4981 42 -80.3471 43 -80.4981 44 -80.3471 45 -81.2542 46 -79.6211 47 -81.2542 48 -79.6211 49 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-.206E+02 0.329E+00 -.635E+01 0.229E+01 0.418E+01 -.266E-04 -.258E-04 -.683E-03 ----------------------------------------------------------------------------------------------- -.617E+02 -.872E+01 0.197E+03 0.369E-12 0.121E-12 0.394E-11 0.617E+02 0.869E+01 -.197E+03 0.561E-01 0.312E-01 -.121E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10439 9.66295 15.13879 0.002495 -0.002384 -0.012282 3.49916 4.71266 15.13879 0.002495 -0.002384 -0.012282 6.76997 9.22175 21.24565 -0.004619 -0.008847 -0.010311 3.16473 4.27146 21.24565 -0.004619 -0.008847 -0.010311 3.17238 8.27629 19.04025 -0.008890 0.008936 -0.009590 4.14487 1.24772 12.80591 -0.023689 0.051496 -0.018827 6.77761 3.32600 19.04025 -0.008890 0.008936 -0.009590 0.53964 6.19802 12.80591 -0.023689 0.051496 -0.018827 0.81156 2.52897 18.92305 0.006548 -0.000896 -0.001321 6.63540 6.90911 12.17847 0.014697 -0.017558 0.016398 4.41679 7.47927 18.92305 0.006548 -0.000896 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1.49202 16.74021 -0.015145 0.010913 -0.009398 6.16014 7.88857 13.30681 0.009508 -0.015192 -0.012940 4.72161 6.44231 16.74021 -0.015145 0.010913 -0.009398 2.55490 2.93828 13.30681 0.009508 -0.015192 -0.012940 1.82099 0.16165 17.18090 -0.004510 -0.014372 -0.001751 5.20512 9.08354 13.31355 0.006221 -0.001290 0.008229 5.42623 5.11194 17.18090 -0.004510 -0.014372 -0.001751 1.59989 4.13324 13.31355 0.006221 -0.001290 0.008229 1.07526 5.17015 15.51395 0.003225 -0.005102 0.003389 5.89890 5.06306 14.00666 0.000788 -0.017648 -0.010571 4.68049 0.21985 15.51395 0.003225 -0.005102 0.003389 2.29366 0.11277 14.00666 0.000788 -0.017648 -0.010571 1.70061 5.77160 16.81148 -0.002639 0.032092 0.024269 5.19409 3.76548 13.32451 0.013018 -0.017518 -0.015460 5.30585 0.82131 16.81148 -0.002639 0.032092 0.024269 1.58885 8.71578 13.32451 0.013018 -0.017518 -0.015460 1.53847 7.86820 15.79405 -0.004225 -0.004522 -0.004354 6.41013 1.98998 13.97165 -0.004065 -0.003230 -0.005469 5.14370 2.91791 15.79405 -0.004225 -0.004522 -0.004354 2.80490 6.94028 13.97165 -0.004065 -0.003230 -0.005469 0.28699 7.09716 15.31416 0.011702 0.014884 0.011977 0.65301 2.37360 14.49486 0.007384 0.005546 -0.007448 3.89223 2.14687 15.31416 0.011702 0.014884 0.011977 4.25824 7.32390 14.49486 0.007384 0.005546 -0.007448 0.96743 1.25033 19.94063 0.005387 -0.001333 0.012316 0.99017 6.99667 21.58775 0.000560 -0.001493 0.000407 4.57266 6.20063 19.94063 0.005387 -0.001333 0.012316 4.59541 2.04637 21.58775 0.000560 -0.001493 0.000407 1.91896 0.10394 20.54744 0.025157 -0.008298 -0.003661 1.89155 8.22725 21.56934 -0.007883 -0.002703 0.008628 5.52420 5.05424 20.54744 0.025157 -0.008298 -0.003661 5.49679 3.27696 21.56934 -0.007883 -0.002703 0.008628 0.77281 5.05086 20.47361 -0.017600 -0.008398 -0.003818 0.80035 3.31626 21.56186 0.010050 0.005278 0.004559 4.37804 0.10056 20.47361 -0.017600 -0.008398 -0.003818 4.40558 8.26655 21.56186 0.010050 0.005278 0.004559 1.76621 6.16767 19.85081 -0.002892 -0.000483 0.010365 1.66292 2.06817 21.75429 0.004678 -0.004885 -0.000361 5.37144 1.21737 19.85081 -0.002892 -0.000483 0.010365 5.26816 7.01846 21.75429 0.004678 -0.004885 -0.000361 2.51984 6.09436 23.13984 0.002385 0.001584 0.000257 2.37382 3.17537 18.96508 -0.016525 -0.004829 -0.016279 6.12507 1.14406 23.13984 0.002385 0.001584 0.000257 5.97906 8.12567 18.96508 -0.016525 -0.004829 -0.016279 6.20841 9.63008 23.78945 0.006705 0.005437 -0.005471 0.38800 8.10343 18.90049 0.004144 -0.010500 -0.010806 2.60317 4.67979 23.78945 0.006705 0.005437 -0.005471 3.99323 3.15314 18.90049 0.004144 -0.010500 -0.010806 ----------------------------------------------------------------------------------- total drift: 0.000296 0.003182 -0.002348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3656545159 eV energy without entropy= -505.3656545159 energy(sigma->0) = -505.36565452 d Force =-0.1819365E-04[-0.873E-04, 0.509E-04] d Energy =-0.3690139E-04 0.187E-04 d Force = 0.8709590E+01[ 0.871E+01, 0.871E+01] d Ewald = 0.8709590E+01 0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1412679E-03 (-0.1794927E-02) number of electron 319.9999997 magnetization augmentation part 24.3007917 magnetization free energy = -0.499951616455E+03 energy without entropy= -0.499951616455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4086614E-04 (-0.4430962E-04) number of electron 319.9999997 magnetization augmentation part 24.3006460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8304 0.8304 free energy = -0.499951657321E+03 energy without entropy= -0.499951657321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2574991E-05 (-0.7767145E-06) number of electron 319.9999997 magnetization augmentation part 24.3006460 magnetization free energy = -0.499951654746E+03 energy without entropy= -0.499951654746E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6464 2 -41.6464 3 -44.3765 4 -44.3765 5 -99.7765 6 -96.7053 7 -99.7765 8 -96.7053 9 -79.4899 10 -76.1874 11 -79.4899 12 -76.1874 13 -79.8759 14 -76.2236 15 -79.8759 16 -76.2236 17 -79.1266 18 -76.7572 19 -79.1266 20 -76.7572 21 -79.4974 22 -76.5095 23 -79.4974 24 -76.5095 25 -78.5599 26 -76.9334 27 -78.5599 28 -76.9334 29 -78.0578 30 -77.0052 31 -78.0578 32 -77.0052 33 -77.8287 34 -77.3679 35 -77.8287 36 -77.3679 37 -80.4502 38 -80.4210 39 -80.4502 40 -80.4210 41 -80.4982 42 -80.3471 43 -80.4982 44 -80.3471 45 -81.2540 46 -79.6210 47 -81.2540 48 -79.6210 49 -42.4851 50 -39.9121 51 -42.4851 52 -39.9121 53 -42.1913 54 -39.9056 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0.439E-03 ----------------------------------------------------------------------------------------------- -.616E+02 -.862E+01 0.197E+03 0.760E-12 0.455E-12 -.162E-11 0.617E+02 0.865E+01 -.197E+03 -.377E-01 -.218E-01 0.205E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10442 9.66310 15.13900 0.002846 -0.002465 -0.013107 3.49919 4.71280 15.13900 0.002846 -0.002465 -0.013107 6.76982 9.22159 21.24552 -0.003963 -0.008273 -0.010319 3.16458 4.27130 21.24552 -0.003963 -0.008273 -0.010319 3.17232 8.27618 19.04025 -0.007196 0.005772 -0.011095 4.14498 1.24798 12.80610 -0.018955 0.041141 -0.019267 6.77755 3.32588 19.04025 -0.007196 0.005772 -0.011095 0.53974 6.19827 12.80610 -0.018955 0.041141 -0.019267 0.81145 2.52884 18.92301 0.008072 -0.000814 -0.000994 6.63571 6.90932 12.17857 0.009180 -0.014344 0.014111 4.41669 7.47914 18.92301 0.008072 -0.000814 -0.000994 3.03047 1.95902 12.17857 0.009180 -0.014344 0.014111 3.12444 8.78489 20.53330 0.001945 0.000292 0.003687 4.43436 -0.04766 12.19106 0.003103 -0.022093 -0.008903 6.72968 3.83460 20.53330 0.001945 0.000292 0.003687 0.82913 4.90263 12.19106 0.003103 -0.022093 -0.008903 3.15480 9.46223 18.20972 -0.003699 -0.006282 0.009832 3.73385 0.95627 14.29335 -0.005998 -0.006800 0.005311 6.76004 4.51193 18.20972 -0.003699 -0.006282 0.009832 0.12862 5.90657 14.29335 -0.005998 -0.006800 0.005311 2.00278 7.38436 18.83925 -0.003342 -0.002493 0.005371 5.35927 2.12355 12.86564 0.005013 -0.001361 0.005399 5.60802 2.43406 18.83925 -0.003342 -0.002493 0.005371 1.75404 7.07385 12.86564 0.005013 -0.001361 0.005399 0.99769 0.52898 16.79381 0.013617 0.009560 0.010568 5.76133 8.54327 13.97522 -0.008168 0.008353 0.004736 4.60292 5.47928 16.79381 0.013617 0.009560 0.010568 2.15609 3.59297 13.97522 -0.008168 0.008353 0.004736 1.74698 4.98501 16.24103 -0.008772 -0.022207 -0.030392 5.04571 4.56257 13.89879 -0.016947 0.013898 0.021174 5.35221 0.03471 16.24103 -0.008772 -0.022207 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-0.002943 0.28712 7.09734 15.31442 0.009858 0.010597 0.007478 0.65314 2.37390 14.49513 0.004441 0.003400 -0.006437 3.89236 2.14705 15.31442 0.009858 0.010597 0.007478 4.25837 7.32419 14.49513 0.004441 0.003400 -0.006437 0.96738 1.25014 19.94057 0.004732 0.000363 0.010623 0.98992 6.99643 21.58757 0.001563 0.002325 0.001847 4.57262 6.20044 19.94057 0.004732 0.000363 0.010623 4.59516 2.04614 21.58757 0.001563 0.002325 0.001847 1.91890 0.10375 20.54729 0.021653 -0.005933 -0.002254 1.89137 8.22698 21.56915 -0.004164 -0.001078 0.007066 5.52414 5.05405 20.54729 0.021653 -0.005933 -0.002254 5.49660 3.27669 21.56915 -0.004164 -0.001078 0.007066 0.77261 5.05064 20.47346 -0.013206 -0.005566 -0.002627 0.80030 3.31611 21.56180 0.007537 0.005815 0.003203 4.37785 0.10034 20.47346 -0.013206 -0.005566 -0.002627 4.40553 8.26641 21.56180 0.007537 0.005815 0.003203 1.76599 6.16750 19.85063 -0.002050 0.000651 0.009172 1.66288 2.06795 21.75413 0.004073 -0.001432 0.000189 5.37123 1.21720 19.85063 -0.002050 0.000651 0.009172 5.26812 7.01825 21.75413 0.004073 -0.001432 0.000189 2.51960 6.09413 23.13954 0.001467 0.003518 0.000914 2.37377 3.17527 18.96477 -0.012874 -0.003098 -0.012893 6.12484 1.14383 23.13954 0.001467 0.003518 0.000914 5.97901 8.12556 18.96477 -0.012874 -0.003098 -0.012893 6.20823 9.62997 23.78928 0.004410 0.002703 -0.001783 0.38795 8.10343 18.90016 0.003054 -0.009639 -0.008838 2.60300 4.67968 23.78928 0.004410 0.002703 -0.001783 3.99318 3.15313 18.90016 0.003054 -0.009639 -0.008838 ----------------------------------------------------------------------------------- total drift: -0.000252 0.001993 0.002568 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3656901038 eV energy without entropy= -505.3656901038 energy(sigma->0) = -505.36569010 d Force = 0.3554623E-04[ 0.159E-04, 0.551E-04] d Energy = 0.3558792E-04-0.417E-07 d Force =-0.5501177E+01[-0.550E+01,-0.550E+01] d Ewald =-0.5501177E+01-0.112E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3380293E-03 (-0.1488739E-01) number of electron 319.9999996 magnetization augmentation part 24.3002077 magnetization free energy = -0.499951995351E+03 energy without entropy= -0.499951995351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2978974E-03 (-0.3360433E-03) number of electron 319.9999996 magnetization augmentation part 24.3008908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 0.8900 free energy = -0.499952293248E+03 energy without entropy= -0.499952293248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1943371E-04 (-0.6251690E-05) number of electron 319.9999996 magnetization augmentation part 24.3002282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 1.0135 1.6759 free energy = -0.499952273814E+03 energy without entropy= -0.499952273814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3615722E-05 (-0.5486163E-05) number of electron 319.9999996 magnetization augmentation part 24.3002282 magnetization free energy = -0.499952270199E+03 energy without entropy= -0.499952270199E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6468 2 -41.6468 3 -44.3743 4 -44.3743 5 -99.7773 6 -96.7071 7 -99.7773 8 -96.7071 9 -79.4908 10 -76.1915 11 -79.4908 12 -76.1915 13 -79.8729 14 -76.2215 15 -79.8729 16 -76.2215 17 -79.1286 18 -76.7564 19 -79.1286 20 -76.7564 21 -79.4991 22 -76.5130 23 -79.4991 24 -76.5130 25 -78.5591 26 -76.9349 27 -78.5591 28 -76.9349 29 -78.0564 30 -77.0073 31 -78.0564 32 -77.0073 33 -77.8276 34 -77.3701 35 -77.8276 36 -77.3701 37 -80.4480 38 -80.4188 39 -80.4480 40 -80.4188 41 -80.4958 42 -80.3448 43 -80.4958 44 -80.3448 45 -81.2516 46 -79.6195 47 -81.2516 48 -79.6195 49 -42.4852 50 -39.9147 51 -42.4852 52 -39.9147 53 -42.1919 54 -39.9078 55 -42.1919 56 -39.9078 57 -41.0862 58 -40.3549 59 -41.0862 60 -40.3549 61 -42.0953 62 -40.3276 63 -42.0953 64 -40.3276 65 -41.7902 66 -40.1855 67 -41.7902 68 -40.1855 69 -40.6252 70 -40.9354 71 -40.6252 72 -40.9354 73 -43.3611 74 -43.9067 75 -43.3611 76 -43.9067 77 -43.7802 78 -43.7873 79 -43.7802 80 -43.7873 81 -43.8911 82 -43.7558 83 -43.8911 84 -43.7558 85 -43.3139 86 -43.8226 87 -43.3139 88 -43.8226 89 -45.0284 90 -42.9545 91 -45.0284 92 -42.9545 93 -45.0648 94 -43.0052 95 -45.0648 96 -43.0052 E-fermi : -2.3299 XC(G=0): -4.2130 alpha+bet : -3.1374 Fermi energy: -2.3299296688 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2169 2.00000 2 -28.1982 2.00000 3 -25.9655 2.00000 4 -25.9516 2.00000 5 -25.4375 2.00000 6 -25.3492 2.00000 7 -25.2413 2.00000 8 -25.1695 2.00000 9 -25.1660 2.00000 10 -25.1549 2.00000 11 -25.1453 2.00000 12 -24.9216 2.00000 13 -24.8047 2.00000 14 -24.7565 2.00000 15 -24.3433 2.00000 16 -24.3374 2.00000 17 -24.0909 2.00000 18 -24.0609 2.00000 19 -24.0421 2.00000 20 -24.0285 2.00000 21 -23.8086 2.00000 22 -23.7142 2.00000 23 -23.2855 2.00000 24 -23.2673 2.00000 25 -22.8309 2.00000 26 -22.8117 2.00000 27 -22.5001 2.00000 28 -22.4653 2.00000 29 -22.0104 2.00000 30 -21.9973 2.00000 31 -21.7752 2.00000 32 -21.7214 2.00000 33 -21.6163 2.00000 34 -21.5577 2.00000 35 -21.1201 2.00000 36 -20.9487 2.00000 37 -20.8979 2.00000 38 -20.7816 2.00000 39 -20.7383 2.00000 40 -20.6808 2.00000 41 -14.5230 2.00000 42 -14.1587 2.00000 43 -13.7784 2.00000 44 -13.7432 2.00000 45 -13.5697 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288758 Edisp (eV): -5.41370 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 80161.66501 80596.97979-87208.50007 -474.34277 144.63505 590.43214 Hartree 84923.15377 85273.75638-79389.87406 -328.77891 74.33681 336.76282 E(xc) -1471.30511 -1470.88938 -1474.23571 -0.52878 0.15893 1.79474 Local ************************162238.87851 793.87045 -198.51686 -883.95787 n-local -841.65976 -836.37811 -859.20205 -2.76338 -2.60480 2.64780 augment 207.81437 208.53650 219.59895 0.37683 -1.45411 -2.55592 Kinetic 6079.34892 6081.13636 6264.51585 8.38319 -15.72369 -44.98286 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79681 -6.84506 -5.85047 0.15628 -0.13005 0.14870 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0.350E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.248E+03 0.355E+01 0.522E+01 -.556E+01 -.377E-04 -.206E-04 0.116E-03 -.338E+02 0.183E+02 -.455E+01 0.401E+02 -.206E+02 0.343E+00 -.634E+01 0.229E+01 0.417E+01 -.398E-03 0.110E-03 -.312E-03 0.350E+02 0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.248E+03 0.355E+01 0.522E+01 -.556E+01 -.377E-04 -.206E-04 0.116E-03 -.338E+02 0.183E+02 -.455E+01 0.401E+02 -.206E+02 0.343E+00 -.634E+01 0.229E+01 0.417E+01 -.398E-03 0.110E-03 -.312E-03 ----------------------------------------------------------------------------------------------- -.618E+02 -.867E+01 0.197E+03 0.590E-12 -.114E-12 0.319E-11 0.618E+02 0.869E+01 -.197E+03 -.800E-02 0.249E-02 -.155E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10438 9.66268 15.13828 -0.000269 -0.002317 -0.008367 3.49914 4.71238 15.13828 -0.000269 -0.002317 -0.008367 6.77018 9.22194 21.24575 -0.004893 -0.007108 -0.005687 3.16495 4.27164 21.24575 -0.004893 -0.007108 -0.005687 3.17240 8.27655 19.04012 -0.004480 0.002696 0.006070 4.14447 1.24776 12.80537 -0.005951 0.012351 -0.005044 6.77764 3.32626 19.04012 -0.004480 0.002696 0.006070 0.53923 6.19806 12.80537 -0.005951 0.012351 -0.005044 0.81184 2.52919 18.92311 -0.004885 0.004645 -0.003663 6.63497 6.90860 12.17844 0.003033 -0.003804 0.004363 4.41707 7.47948 18.92311 -0.004885 0.004645 -0.003663 3.02973 1.95830 12.17844 0.003033 -0.003804 0.004363 3.12473 8.78547 20.53375 0.001965 -0.003972 -0.010109 4.43376 -0.04845 12.19069 0.001785 -0.001136 -0.003470 6.72997 3.83517 20.53375 0.001965 -0.003972 -0.010109 0.82852 4.90184 12.19069 0.001785 -0.001136 -0.003470 3.15458 9.46274 18.20980 -0.002396 -0.010333 0.008791 3.73355 0.95589 14.29309 -0.001768 -0.000854 -0.001276 6.75982 4.51244 18.20980 -0.002396 -0.010333 0.008791 0.12832 5.90618 14.29309 -0.001768 -0.000854 -0.001276 2.00265 7.38463 18.83975 0.005020 0.001080 0.001287 5.35888 2.12315 12.86489 0.002217 0.000380 0.004557 5.60788 2.43433 18.83975 0.005020 0.001080 0.001287 1.75365 7.07344 12.86489 0.002217 0.000380 0.004557 0.99751 0.52893 16.79367 0.005701 0.006853 0.006319 5.76107 8.54296 13.97459 -0.002247 0.005916 0.011232 4.60274 5.47923 16.79367 0.005701 0.006853 0.006319 2.15583 3.59266 13.97459 -0.002247 0.005916 0.011232 1.74665 4.98447 16.24058 -0.006112 -0.021503 -0.030026 5.04591 4.56183 13.89886 -0.025185 0.011725 0.019783 5.35188 0.03417 16.24058 -0.006112 -0.021503 -0.030026 1.44067 9.51213 13.89886 -0.025185 0.011725 0.019783 0.58045 7.80184 15.99717 -0.003391 -0.020112 -0.015446 7.04328 1.89085 14.76730 0.001482 -0.011598 0.013689 4.18568 2.85155 15.99717 -0.003391 -0.020112 -0.015446 3.43804 6.84115 14.76730 0.001482 -0.011598 0.013689 1.10868 0.65295 20.74440 -0.017535 0.005442 -0.007499 1.05134 7.89880 22.00225 0.013534 0.017401 -0.001151 4.71391 5.60324 20.74440 -0.017535 0.005442 -0.007499 4.65657 2.94850 22.00225 0.013534 0.017401 -0.001151 1.59186 5.58424 20.66347 0.024222 0.006520 -0.002953 1.64717 3.02751 22.00500 -0.009928 0.013371 -0.003400 5.19709 0.63395 20.66347 0.024222 0.006520 -0.002953 5.25240 7.97780 22.00500 -0.009928 0.013371 -0.003400 3.03609 5.26607 23.14293 -0.009461 0.000842 0.015389 3.20858 3.44392 19.42333 0.009612 0.018196 0.026035 6.64133 0.31577 23.14293 -0.009461 0.000842 0.015389 6.81382 8.39422 19.42333 0.009612 0.018196 0.026035 1.11598 1.49201 16.73986 -0.012309 0.011867 -0.008190 6.16000 7.88836 13.30638 0.006757 -0.012114 -0.009208 4.72121 6.44230 16.73986 -0.012309 0.011867 -0.008190 2.55477 2.93806 13.30638 0.006757 -0.012114 -0.009208 1.82068 0.16151 17.18098 -0.000399 -0.012974 -0.000418 5.20499 9.08331 13.31335 0.001879 0.002718 0.003921 5.42591 5.11181 17.18098 -0.000399 -0.012974 -0.000418 1.59975 4.13301 13.31335 0.001879 0.002718 0.003921 1.07519 5.16987 15.51356 -0.000256 -0.004222 0.000069 5.89887 5.06252 14.00651 0.007019 -0.012834 -0.008702 4.68043 0.21958 15.51356 -0.000256 -0.004222 0.000069 2.29363 0.11222 14.00651 0.007019 -0.012834 -0.008702 1.70040 5.77138 16.81121 -0.002271 0.021648 0.016781 5.19413 3.76512 13.32435 0.011411 -0.014161 -0.012778 5.30563 0.82109 16.81121 -0.002271 0.021648 0.016781 1.58890 8.71542 13.32435 0.011411 -0.014161 -0.012778 1.53821 7.86808 15.79386 -0.008869 -0.004630 -0.002712 6.40999 1.98959 13.97119 -0.006043 -0.002949 -0.007712 5.14344 2.91778 15.79386 -0.008869 -0.004630 -0.002712 2.80476 6.93988 13.97119 -0.006043 -0.002949 -0.007712 0.28688 7.09697 15.31380 0.010637 0.014048 0.013095 0.65284 2.37314 14.49433 0.006624 0.005333 -0.007221 3.89212 2.14668 15.31380 0.010637 0.014048 0.013095 4.25808 7.32343 14.49433 0.006624 0.005333 -0.007221 0.96756 1.25066 19.94086 0.004661 -0.000127 0.008941 0.99063 6.99710 21.58807 -0.000132 -0.006572 -0.001408 4.57280 6.20095 19.94086 0.004661 -0.000127 0.008941 4.59587 2.04680 21.58807 -0.000132 -0.006572 -0.001408 1.91931 0.10421 20.54766 0.016508 -0.003242 -0.001986 1.89183 8.22770 21.56974 -0.008476 -0.003286 0.008815 5.52455 5.05450 20.54766 0.016508 -0.003242 -0.001986 5.49707 3.27741 21.56974 -0.008476 -0.003286 0.008815 0.77299 5.05117 20.47384 -0.010283 -0.004258 -0.001381 0.80052 3.31657 21.56201 0.008331 0.005398 0.003966 4.37823 0.10087 20.47384 -0.010283 -0.004258 -0.001381 4.40575 8.26687 21.56201 0.008331 0.005398 0.003966 1.76655 6.16797 19.85124 -0.002284 0.000461 0.008304 1.66305 2.06852 21.75458 0.004269 -0.006750 -0.000511 5.37178 1.21768 19.85124 -0.002284 0.000461 0.008304 5.26828 7.01882 21.75458 0.004269 -0.006750 -0.000511 2.52027 6.09480 23.14036 0.002891 0.000320 -0.000027 2.37376 3.17552 18.96547 -0.005640 -0.000505 -0.008093 6.12550 1.14450 23.14036 0.002891 0.000320 -0.000027 5.97899 8.12582 18.96547 -0.005640 -0.000505 -0.008093 6.20876 9.63031 23.78973 0.008985 0.008791 -0.009141 0.38812 8.10333 18.90096 -0.003083 -0.006640 -0.003828 2.60353 4.68001 23.78973 0.008985 0.008791 -0.009141 3.99335 3.15304 18.90096 -0.003083 -0.006640 -0.003828 ----------------------------------------------------------------------------------- total drift: 0.009312 0.015963 -0.002953 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3659733825 eV energy without entropy= -505.3659733825 energy(sigma->0) = -505.36597338 d Force = 0.2525457E-03[ 0.146E-03, 0.359E-03] d Energy = 0.2832787E-03-0.307E-04 d Force = 0.1554931E+02[ 0.155E+02, 0.155E+02] d Ewald = 0.1554931E+02 0.345E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000283 1 .order -0.000253 -0.000359 -0.000146 (g-gl).g = 0.214E-02 g.g = 0.168E-02 gl.gl = 0.210E-02 g(Force) = 0.168E-02 g(Stress)= 0.000E+00 ortho =-0.178E-03 gamma = 1.02073 trial = 0.23946 opt step = 0.40346 (harmonic = 0.40346) maximal distance =0.00158028 next E = -505.365993 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2099768E-03 (-0.6979134E-02) number of electron 319.9999996 magnetization augmentation part 24.2995082 magnetization free energy = -0.499952483791E+03 energy without entropy= -0.499952483791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1359041E-03 (-0.1581753E-03) number of electron 319.9999996 magnetization augmentation part 24.3000485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 free energy = -0.499952619695E+03 energy without entropy= -0.499952619695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9107345E-05 (-0.3288241E-05) number of electron 319.9999996 magnetization augmentation part 24.3000485 magnetization free energy = -0.499952610588E+03 energy without entropy= -0.499952610588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6473 2 -41.6473 3 -44.3726 4 -44.3726 5 -99.7767 6 -96.7080 7 -99.7767 8 -96.7080 9 -79.4907 10 -76.1970 11 -79.4907 12 -76.1970 13 -79.8705 14 -76.2239 15 -79.8705 16 -76.2239 17 -79.1303 18 -76.7544 19 -79.1303 20 -76.7544 21 -79.4988 22 -76.5129 23 -79.4988 24 -76.5129 25 -78.5585 26 -76.9346 27 -78.5585 28 -76.9346 29 -78.0556 30 -77.0091 31 -78.0556 32 -77.0091 33 -77.8261 34 -77.3703 35 -77.8261 36 -77.3703 37 -80.4457 38 -80.4181 39 -80.4457 40 -80.4181 41 -80.4946 42 -80.3440 43 -80.4946 44 -80.3440 45 -81.2504 46 -79.6192 47 -81.2504 48 -79.6192 49 -42.4853 50 -39.9164 51 -42.4853 52 -39.9164 53 -42.1923 54 -39.9098 55 -42.1923 56 -39.9098 57 -41.0859 58 -40.3574 59 -41.0859 60 -40.3574 61 -42.0941 62 -40.3302 63 -42.0941 64 -40.3302 65 -41.7884 66 -40.1889 67 -41.7884 68 -40.1889 69 -40.6223 70 -40.9367 71 -40.6223 72 -40.9367 73 -43.3605 74 -43.9068 75 -43.3605 76 -43.9068 77 -43.7770 78 -43.7848 79 -43.7770 80 -43.7848 81 -43.8883 82 -43.7536 83 -43.8883 84 -43.7536 85 -43.3133 86 -43.8223 87 -43.3133 88 -43.8223 89 -45.0263 90 -42.9515 91 -45.0263 92 -42.9515 93 -45.0610 94 -43.0026 95 -45.0610 96 -43.0026 E-fermi : -2.3300 XC(G=0): -4.2145 alpha+bet : -3.1374 Fermi energy: -2.3299728847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2142 2.00000 2 -28.1955 2.00000 3 -25.9630 2.00000 4 -25.9491 2.00000 5 -25.4360 2.00000 6 -25.3479 2.00000 7 -25.2395 2.00000 8 -25.1699 2.00000 9 -25.1645 2.00000 10 -25.1535 2.00000 11 -25.1456 2.00000 12 -24.9203 2.00000 13 -24.8033 2.00000 14 -24.7552 2.00000 15 -24.3420 2.00000 16 -24.3362 2.00000 17 -24.0898 2.00000 18 -24.0598 2.00000 19 -24.0415 2.00000 20 -24.0281 2.00000 21 -23.8050 2.00000 22 -23.7103 2.00000 23 -23.2850 2.00000 24 -23.2669 2.00000 25 -22.8300 2.00000 26 -22.8108 2.00000 27 -22.4982 2.00000 28 -22.4635 2.00000 29 -22.0118 2.00000 30 -21.9989 2.00000 31 -21.7771 2.00000 32 -21.7237 2.00000 33 -21.6184 2.00000 34 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----------------------------------------------------------------------------------- 7.10435 9.66239 15.13778 -0.002109 -0.001899 -0.004985 3.49912 4.71210 15.13778 -0.002109 -0.001899 -0.004985 6.77043 9.22217 21.24590 -0.005423 -0.006140 -0.002710 3.16520 4.27187 21.24590 -0.005423 -0.006140 -0.002710 3.17246 8.27681 19.04003 -0.002674 0.000855 0.017757 4.14412 1.24762 12.80488 0.002893 -0.005361 0.005582 6.77769 3.32651 19.04003 -0.002674 0.000855 0.017757 0.53888 6.19791 12.80488 0.002893 -0.005361 0.005582 0.81210 2.52942 18.92318 -0.011619 0.009626 -0.005009 6.63446 6.90810 12.17836 -0.002982 -0.001723 -0.001823 4.41733 7.47972 18.92318 -0.011619 0.009626 -0.005009 3.02923 1.95781 12.17836 -0.002982 -0.001723 -0.001823 3.12494 8.78586 20.53406 0.002950 -0.004811 -0.017574 4.43335 -0.04899 12.19043 -0.002857 0.007309 -0.002031 6.73017 3.83557 20.53406 0.002950 -0.004811 -0.017574 0.82811 4.90131 12.19043 -0.002857 0.007309 -0.002031 3.15443 9.46309 18.20985 -0.001957 -0.011955 0.009055 3.73335 0.95562 14.29291 -0.000735 0.000443 -0.006272 6.75967 4.51280 18.20985 -0.001957 -0.011955 0.009055 0.12811 5.90592 14.29291 -0.000735 0.000443 -0.006272 2.00255 7.38481 18.84010 0.010096 0.004672 0.000815 5.35862 2.12287 12.86438 -0.001459 -0.001074 -0.001098 5.60779 2.43452 18.84010 0.010096 0.004672 0.000815 1.75338 7.07316 12.86438 -0.001459 -0.001074 -0.001098 0.99738 0.52890 16.79358 0.000186 0.005325 0.003152 5.76089 8.54275 13.97416 -0.000115 0.003330 0.012517 4.60262 5.47919 16.79358 0.000186 0.005325 0.003152 2.15566 3.59245 13.97416 -0.000115 0.003330 0.012517 1.74642 4.98410 16.24026 -0.005717 -0.022872 -0.031907 5.04604 4.56133 13.89890 -0.029765 0.008478 0.019097 5.35166 0.03380 16.24026 -0.005717 -0.022872 -0.031907 1.44081 9.51162 13.89890 -0.029765 0.008478 0.019097 0.58013 7.80163 15.99712 -0.002068 -0.024054 -0.020987 7.04305 1.89044 14.76663 0.001722 -0.015405 0.016182 4.18537 2.85134 15.99712 -0.002068 -0.024054 -0.020987 3.43781 6.84073 14.76663 0.001722 -0.015405 0.016182 1.10870 0.65316 20.74445 -0.013644 0.003942 -0.005916 1.05162 7.89906 22.00265 0.018637 0.025878 0.000383 4.71393 5.60345 20.74445 -0.013644 0.003942 -0.005916 4.65685 2.94876 22.00265 0.018637 0.025878 0.000383 1.59224 5.58453 20.66382 0.022749 0.005627 -0.002380 1.64724 3.02778 22.00538 -0.010489 0.018320 -0.002714 5.19747 0.63424 20.66382 0.022749 0.005627 -0.002380 5.25247 7.97807 22.00538 -0.010489 0.018320 -0.002714 3.03652 5.26645 23.14318 -0.012749 -0.000752 0.020904 3.20868 3.44412 19.42397 0.009158 0.013891 0.018730 6.64175 0.31615 23.14318 -0.012749 -0.000752 0.020904 6.81391 8.39442 19.42397 0.009158 0.013891 0.018730 1.11562 1.49195 16.73953 -0.010225 0.013231 -0.007337 6.15982 7.88818 13.30595 0.006155 -0.011784 -0.008453 4.72086 6.44225 16.73953 -0.010225 0.013231 -0.007337 2.55459 2.93788 13.30595 0.006155 -0.011784 -0.008453 1.82036 0.16143 17.18108 0.002413 -0.011904 0.000309 5.20482 9.08306 13.31310 -0.000588 0.005054 0.001284 5.42559 5.11172 17.18108 0.002413 -0.011904 0.000309 1.59959 4.13277 13.31310 -0.000588 0.005054 0.001284 1.07512 5.16960 15.51314 -0.000733 -0.003901 -0.000134 5.89884 5.06201 14.00639 0.013013 -0.009014 -0.007628 4.68035 0.21931 15.51314 -0.000733 -0.003901 -0.000134 2.29361 0.11172 14.00639 0.013013 -0.009014 -0.007628 1.70017 5.77105 16.81085 -0.002219 0.021982 0.017056 5.19414 3.76479 13.32423 0.011834 -0.015604 -0.013951 5.30541 0.82075 16.81085 -0.002219 0.021982 0.017056 1.58890 8.71508 13.32423 0.011834 -0.015604 -0.013951 1.53794 7.86796 15.79368 -0.011705 -0.004491 -0.001346 6.40985 1.98918 13.97069 -0.008357 -0.002062 -0.011095 5.14318 2.91767 15.79368 -0.011705 -0.004491 -0.001346 2.80461 6.93948 13.97069 -0.008357 -0.002062 -0.011095 0.28672 7.09672 15.31339 0.011320 0.016608 0.016891 0.65264 2.37262 14.49378 0.008650 0.007095 -0.008147 3.89195 2.14643 15.31339 0.011320 0.016608 0.016891 4.25787 7.32292 14.49378 0.008650 0.007095 -0.008147 0.96769 1.25101 19.94106 0.004788 -0.000094 0.007669 0.99112 6.99755 21.58842 -0.001041 -0.012378 -0.003524 4.57292 6.20130 19.94106 0.004788 -0.000094 0.007669 4.59635 2.04726 21.58842 -0.001041 -0.012378 -0.003524 1.91960 0.10452 20.54791 0.013525 -0.001330 -0.001893 1.89215 8.22820 21.57014 -0.011433 -0.004532 0.010172 5.52483 5.05481 20.54791 0.013525 -0.001330 -0.001893 5.49739 3.27790 21.57014 -0.011433 -0.004532 0.010172 0.77325 5.05153 20.47410 -0.008266 -0.003246 -0.000392 0.80067 3.31689 21.56215 0.009239 0.005443 0.004624 4.37849 0.10123 20.47410 -0.008266 -0.003246 -0.000392 4.40590 8.26718 21.56215 0.009239 0.005443 0.004624 1.76692 6.16830 19.85165 -0.002083 0.000720 0.007863 1.66316 2.06892 21.75488 0.004647 -0.010101 -0.000901 5.37216 1.21800 19.85165 -0.002083 0.000720 0.007863 5.26839 7.01921 21.75488 0.004647 -0.010101 -0.000901 2.52072 6.09526 23.14092 0.004249 -0.001848 -0.000717 2.37375 3.17569 18.96595 -0.000700 0.001534 -0.004664 6.12596 1.14496 23.14092 0.004249 -0.001848 -0.000717 5.97899 8.12599 18.96595 -0.000700 0.001534 -0.004664 6.20913 9.63054 23.79004 0.012408 0.013262 -0.014246 0.38824 8.10327 18.90151 -0.006921 -0.004293 -0.000206 2.60389 4.68024 23.79004 0.012408 0.013262 -0.014246 3.99347 3.15297 18.90151 -0.006921 -0.004293 -0.000206 ----------------------------------------------------------------------------------- total drift: -0.001798 0.002668 -0.003581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3660864501 eV energy without entropy= -505.3660864501 energy(sigma->0) = -505.36608645 d Force = 0.8741683E-04[ 0.749E-04, 0.100E-03] d Energy = 0.1130676E-03-0.257E-04 d Force = 0.1064909E+02[ 0.106E+02, 0.106E+02] d Ewald = 0.1064909E+02-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1659519E-04 (-0.2758902E-01) number of electron 319.9999996 magnetization augmentation part 24.2983546 magnetization free energy = -0.499952603100E+03 energy without entropy= -0.499952603100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5156837E-03 (-0.5993823E-03) number of electron 319.9999996 magnetization augmentation part 24.2994121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 0.9196 free energy = -0.499953118784E+03 energy without entropy= -0.499953118784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3120927E-04 (-0.1211288E-04) number of electron 319.9999996 magnetization augmentation part 24.2985116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3686 1.0118 1.7254 free energy = -0.499953087574E+03 energy without entropy= -0.499953087574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6707196E-05 (-0.9836640E-05) number of electron 319.9999996 magnetization augmentation part 24.2985116 magnetization free energy = -0.499953080867E+03 energy without entropy= -0.499953080867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6492 2 -41.6492 3 -44.3679 4 -44.3679 5 -99.7786 6 -96.7116 7 -99.7786 8 -96.7116 9 -79.4921 10 -76.2028 11 -79.4921 12 -76.2028 13 -79.8659 14 -76.2209 15 -79.8659 16 -76.2209 17 -79.1331 18 -76.7545 19 -79.1331 20 -76.7545 21 -79.5016 22 -76.5197 23 -79.5016 24 -76.5197 25 -78.5583 26 -76.9382 27 -78.5583 28 -76.9382 29 -78.0546 30 -77.0133 31 -78.0546 32 -77.0133 33 -77.8257 34 -77.3757 35 -77.8257 36 -77.3757 37 -80.4418 38 -80.4134 39 -80.4418 40 -80.4134 41 -80.4901 42 -80.3392 43 -80.4901 44 -80.3392 45 -81.2452 46 -79.6165 47 -81.2452 48 -79.6165 49 -42.4863 50 -39.9205 51 -42.4863 52 -39.9205 53 -42.1941 54 -39.9135 55 -42.1941 56 -39.9135 57 -41.0840 58 -40.3633 59 -41.0840 60 -40.3633 61 -42.0941 62 -40.3355 63 -42.0941 64 -40.3355 65 -41.7869 66 -40.1963 67 -41.7869 68 -40.1963 69 -40.6164 70 -40.9421 71 -40.6164 72 -40.9421 73 -43.3586 74 -43.9070 75 -43.3586 76 -43.9070 77 -43.7701 78 -43.7781 79 -43.7701 80 -43.7781 81 -43.8833 82 -43.7481 83 -43.8833 84 -43.7481 85 -43.3115 86 -43.8213 87 -43.3115 88 -43.8213 89 -45.0204 90 -42.9469 91 -45.0204 92 -42.9469 93 -45.0532 94 -42.9987 95 -45.0532 96 -42.9987 E-fermi : -2.3297 XC(G=0): -4.2172 alpha+bet : -3.1374 Fermi energy: -2.3296738897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2103 2.00000 2 -28.1916 2.00000 3 -25.9564 2.00000 4 -25.9424 2.00000 5 -25.4320 2.00000 6 -25.3440 2.00000 7 -25.2353 2.00000 8 -25.1711 2.00000 9 -25.1605 2.00000 10 -25.1495 2.00000 11 -25.1468 2.00000 12 -24.9165 2.00000 13 -24.7994 2.00000 14 -24.7515 2.00000 15 -24.3395 2.00000 16 -24.3341 2.00000 17 -24.0893 2.00000 18 -24.0587 2.00000 19 -24.0406 2.00000 20 -24.0280 2.00000 21 -23.7982 2.00000 22 -23.7031 2.00000 23 -23.2850 2.00000 24 -23.2671 2.00000 25 -22.8289 2.00000 26 -22.8096 2.00000 27 -22.4960 2.00000 28 -22.4613 2.00000 29 -22.0172 2.00000 30 -22.0050 2.00000 31 -21.7818 2.00000 32 -21.7291 2.00000 33 -21.6235 2.00000 34 -21.5638 2.00000 35 -21.1252 2.00000 36 -20.9518 2.00000 37 -20.9041 2.00000 38 -20.7890 2.00000 39 -20.7344 2.00000 40 -20.6774 2.00000 41 -14.5220 2.00000 42 -14.1592 2.00000 43 -13.7691 2.00000 44 -13.7333 2.00000 45 -13.5645 2.00000 46 -13.4653 2.00000 47 -13.2129 2.00000 48 -12.8762 2.00000 49 -12.6501 2.00000 50 -12.6364 2.00000 51 -12.6175 2.00000 52 -12.4967 2.00000 53 -12.3474 2.00000 54 -12.3126 2.00000 55 -11.7020 2.00000 56 -11.6413 2.00000 57 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-7.5286 2.00000 109 -7.4564 2.00000 110 -7.4469 2.00000 111 -7.4466 2.00000 112 -7.3756 2.00000 113 -7.3182 2.00000 114 -7.2977 2.00000 115 -7.2642 2.00000 116 -7.2304 2.00000 117 -7.2249 2.00000 118 -7.0654 2.00000 119 -7.0592 2.00000 120 -6.8332 2.00000 121 -6.7429 2.00000 122 -6.7076 2.00000 123 -6.5771 2.00000 124 -6.4740 2.00000 125 -6.4159 2.00000 126 -6.2738 2.00000 127 -6.1190 2.00000 128 -5.9842 2.00000 129 -5.9661 2.00000 130 -5.8773 2.00000 131 -5.8021 2.00000 132 -5.7171 2.00000 133 -5.5589 2.00000 134 -5.4673 2.00000 135 -5.3408 2.00000 136 -5.2425 2.00000 137 -5.2021 2.00000 138 -5.1294 2.00000 139 -5.0598 2.00000 140 -4.8982 2.00000 141 -4.8622 2.00000 142 -4.7976 2.00000 143 -4.7066 2.00000 144 -4.5927 2.00000 145 -4.5600 2.00000 146 -4.4416 2.00000 147 -4.4414 2.00000 148 -4.4157 2.00000 149 -4.4097 2.00000 150 -4.3093 2.00000 151 -4.2125 2.00000 152 -4.1853 2.00000 153 -3.8604 2.00000 154 -3.7668 2.00000 155 -2.9810 2.00000 156 -2.9510 2.00000 157 -2.9292 2.00000 158 -2.8436 2.00000 159 -2.6150 2.00000 160 -2.6039 2.00000 161 -1.1098 0.00000 162 0.1831 0.00000 163 0.3587 0.00000 164 0.7958 0.00000 165 1.3867 0.00000 166 1.5112 0.00000 167 2.0302 0.00000 168 2.1130 0.00000 169 2.2523 0.00000 170 2.2588 0.00000 171 2.3729 0.00000 172 2.5072 0.00000 173 2.6523 0.00000 174 2.7559 0.00000 175 2.8853 0.00000 176 3.0010 0.00000 177 3.0759 0.00000 178 3.1229 0.00000 179 3.1652 0.00000 180 3.2997 0.00000 181 3.3482 0.00000 182 3.3930 0.00000 183 3.4484 0.00000 184 3.5735 0.00000 185 3.6230 0.00000 186 3.7806 0.00000 187 3.8306 0.00000 188 3.8866 0.00000 189 3.9375 0.00000 190 4.0110 0.00000 191 4.0250 0.00000 192 4.0856 0.00000 193 4.1776 0.00000 194 4.3140 0.00000 195 4.4056 0.00000 196 4.4300 0.00000 197 4.4702 0.00000 198 4.5903 0.00000 199 4.6552 0.00000 200 4.8493 0.00000 201 4.9320 0.00000 202 5.0520 0.00000 203 5.0686 0.00000 204 5.1218 0.00000 205 5.1357 0.00000 206 5.2642 0.00000 207 5.3064 0.00000 208 5.3438 0.00000 209 5.4217 0.00000 210 5.4824 0.00000 211 5.5442 0.00000 212 5.5603 0.00000 213 5.5883 0.00000 214 5.6502 0.00000 215 5.7239 0.00000 216 5.7912 0.00000 217 5.8767 0.00000 218 5.9001 0.00000 219 5.9382 0.00000 220 5.9807 0.00000 221 6.0146 0.00000 222 6.0438 0.00000 223 6.1256 0.00000 224 6.1322 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2033 2.00000 2 -28.1939 2.00000 3 -25.9522 2.00000 4 -25.9452 2.00000 5 -25.4159 2.00000 6 -25.3740 2.00000 7 -25.2153 2.00000 8 -25.1789 2.00000 9 -25.1645 2.00000 10 -25.1523 2.00000 11 -25.0997 2.00000 12 -24.9841 2.00000 13 -24.7929 2.00000 14 -24.7694 2.00000 15 -24.3975 2.00000 16 -24.3860 2.00000 17 -24.1434 2.00000 18 -24.1277 2.00000 19 -23.9036 2.00000 20 -23.8816 2.00000 21 -23.7794 2.00000 22 -23.7122 2.00000 23 -23.2815 2.00000 24 -23.2724 2.00000 25 -22.8246 2.00000 26 -22.8150 2.00000 27 -22.4860 2.00000 28 -22.4687 2.00000 29 -22.0432 2.00000 30 -22.0354 2.00000 31 -21.7700 2.00000 32 -21.6879 2.00000 33 -21.6380 2.00000 34 -21.5605 2.00000 35 -21.0545 2.00000 36 -20.9698 2.00000 37 -20.8911 2.00000 38 -20.8285 2.00000 39 -20.7258 2.00000 40 -20.7010 2.00000 41 -14.5143 2.00000 42 -14.3568 2.00000 43 -13.7610 2.00000 44 -13.7415 2.00000 45 -13.5712 2.00000 46 -13.5094 2.00000 47 -13.0759 2.00000 48 -13.0182 2.00000 49 -12.8383 2.00000 50 -12.7753 2.00000 51 -12.5135 2.00000 52 -12.5018 2.00000 53 -12.2850 2.00000 54 -12.2048 2.00000 55 -11.6491 2.00000 56 -11.6465 2.00000 57 -11.4810 2.00000 58 -11.4178 2.00000 59 -11.3215 2.00000 60 -11.3062 2.00000 61 -11.2307 2.00000 62 -10.9478 2.00000 63 -10.9002 2.00000 64 -10.8872 2.00000 65 -10.6496 2.00000 66 -10.6334 2.00000 67 -10.5273 2.00000 68 -10.4520 2.00000 69 -10.3079 2.00000 70 -10.2463 2.00000 71 -10.2345 2.00000 72 -10.2196 2.00000 73 -10.0073 2.00000 74 -9.9835 2.00000 75 -9.9145 2.00000 76 -9.9029 2.00000 77 -9.8455 2.00000 78 -9.7812 2.00000 79 -9.7764 2.00000 80 -9.6593 2.00000 81 -9.6465 2.00000 82 -9.6362 2.00000 83 -9.4071 2.00000 84 -9.3222 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--------------------------------------------------- free energy TOTEN = -505.3661025175 eV energy without entropy= -505.3661025175 energy(sigma->0) = -505.36610252 d Force =-0.4244197E-04[-0.235E-03, 0.150E-03] d Energy = 0.1606740E-04-0.585E-04 d Force = 0.2129700E+02[ 0.213E+02, 0.213E+02] d Ewald = 0.2129700E+02 0.398E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4482234E-03 (-0.1031694E-01) number of electron 319.9999996 magnetization augmentation part 24.2988880 magnetization free energy = -0.499952639351E+03 energy without entropy= -0.499952639351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2023630E-03 (-0.2242336E-03) number of electron 319.9999996 magnetization augmentation part 24.2983942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 0.8967 free energy = -0.499952841714E+03 energy without entropy= -0.499952841714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1174682E-04 (-0.3944924E-05) number of electron 319.9999996 magnetization augmentation part 24.2988828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 1.0365 1.6766 free energy = -0.499952829967E+03 energy without entropy= -0.499952829967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3194400E-05 (-0.3125332E-05) number of electron 319.9999996 magnetization augmentation part 24.2988828 magnetization free energy = -0.499952826773E+03 energy without entropy= -0.499952826773E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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18.96632 0.003527 0.003192 -0.001535 6.20941 9.63071 23.79028 0.015495 0.017121 -0.018104 0.38833 8.10321 18.90194 -0.010313 -0.002425 0.003182 2.60417 4.68042 23.79028 0.015495 0.017121 -0.018104 3.99356 3.15292 18.90194 -0.010313 -0.002425 0.003182 ----------------------------------------------------------------------------------- total drift: -0.006960 -0.007585 0.003697 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3661256189 eV energy without entropy= -505.3661256189 energy(sigma->0) = -505.36612562 d Force = 0.3427706E-04[-0.747E-04, 0.143E-03] d Energy = 0.2310136E-04 0.112E-04 d Force =-0.1300030E+02[-0.130E+02,-0.130E+02] d Ewald =-0.1300030E+02-0.126E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5639103E-03 (-0.1715728E-01) number of electron 319.9999996 magnetization augmentation part 24.2984859 magnetization free energy = -0.499953393877E+03 energy without entropy= -0.499953393877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3335845E-03 (-0.3777204E-03) number of electron 319.9999996 magnetization augmentation part 24.2987052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 0.8544 free energy = -0.499953727462E+03 energy without entropy= -0.499953727462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2230253E-04 (-0.6589715E-05) number of electron 319.9999996 magnetization augmentation part 24.2984193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 1.0521 1.5784 free energy = -0.499953705159E+03 energy without entropy= -0.499953705159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6983297E-05 (-0.5716758E-05) number of electron 319.9999996 magnetization augmentation part 24.2984193 magnetization free energy = -0.499953698176E+03 energy without entropy= -0.499953698176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6475 2 -41.6475 3 -44.3679 4 -44.3679 5 -99.7759 6 -96.7112 7 -99.7759 8 -96.7112 9 -79.4900 10 -76.1992 11 -79.4900 12 -76.1992 13 -79.8680 14 -76.2243 15 -79.8680 16 -76.2243 17 -79.1289 18 -76.7548 19 -79.1289 20 -76.7548 21 -79.4992 22 -76.5198 23 -79.4992 24 -76.5198 25 -78.5567 26 -76.9364 27 -78.5567 28 -76.9364 29 -78.0543 30 -77.0117 31 -78.0543 32 -77.0117 33 -77.8278 34 -77.3736 35 -77.8278 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0.477E+02 -.243E+03 -.386E+02 -.529E+02 0.248E+03 0.355E+01 0.523E+01 -.556E+01 -.251E-03 -.357E-03 -.629E-04 -.337E+02 0.183E+02 -.457E+01 0.400E+02 -.206E+02 0.370E+00 -.633E+01 0.229E+01 0.417E+01 -.568E-03 0.183E-03 0.550E-03 ----------------------------------------------------------------------------------------------- -.621E+02 -.891E+01 0.197E+03 0.711E-13 -.671E-12 -.217E-11 0.621E+02 0.893E+01 -.197E+03 0.179E-02 -.616E-02 -.296E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10424 9.66176 15.13671 -0.007754 -0.001151 0.003142 3.49900 4.71146 15.13671 -0.007754 -0.001151 0.003142 6.77088 9.22259 21.24624 -0.005102 -0.002106 0.006060 3.16565 4.27230 21.24624 -0.005102 -0.002106 0.006060 3.17256 8.27735 19.04027 -0.000105 0.004792 0.022416 4.14351 1.24698 12.80403 -0.005318 -0.016962 0.015698 6.77780 3.32705 19.04027 -0.000105 0.004792 0.022416 0.53827 6.19728 12.80403 -0.005318 -0.016962 0.015698 0.81240 2.53014 18.92323 -0.016941 0.011051 -0.006084 6.63324 6.90707 12.17805 0.002885 0.002465 -0.004944 4.41764 7.48043 18.92323 -0.016941 0.011051 -0.006084 3.02801 1.95677 12.17805 0.002885 0.002465 -0.004944 3.12542 8.78662 20.53435 0.003325 -0.003804 -0.021400 4.43238 -0.04994 12.18985 0.000476 0.015690 -0.002095 6.73066 3.83632 20.53435 0.003325 -0.003804 -0.021400 0.82715 4.90035 12.18985 0.000476 0.015690 -0.002095 3.15409 9.46365 18.21009 -0.001560 -0.014155 0.007572 3.73292 0.95509 14.29236 0.003522 0.002387 -0.014353 6.75932 4.51336 18.21009 -0.001560 -0.014155 0.007572 0.12768 5.90539 14.29236 0.003522 0.002387 -0.014353 2.00257 7.38533 18.84084 0.012925 0.004375 -0.002075 5.35798 2.12224 12.86321 -0.001283 0.000721 -0.000982 5.60780 2.43504 18.84084 0.012925 0.004375 -0.002075 1.75274 7.07254 12.86321 -0.001283 0.000721 -0.000982 0.99705 0.52888 16.79338 -0.004614 0.002991 -0.000454 5.76055 8.54231 13.97344 0.005357 -0.002254 0.007705 4.60229 5.47918 16.79338 -0.004614 0.002991 -0.000454 2.15531 3.59202 13.97344 0.005357 -0.002254 0.007705 1.74588 4.98298 16.23913 0.002095 0.013826 0.005836 5.04584 4.56034 13.89926 -0.011017 -0.006831 -0.000544 5.35111 0.03269 16.23913 0.002095 0.013826 0.005836 1.44061 9.51063 13.89926 -0.011017 -0.006831 -0.000544 0.57946 7.80079 15.99662 0.001141 -0.012167 -0.011239 7.04261 1.88929 14.76544 0.009169 -0.006409 0.010115 4.18470 2.85050 15.99662 0.001141 -0.012167 -0.011239 3.43737 6.83958 14.76544 0.009169 -0.006409 0.010115 1.10860 0.65366 20.74447 0.006494 -0.009380 0.001227 1.05252 7.90007 22.00354 0.002424 0.006239 0.000106 4.71383 5.60395 20.74447 0.006494 -0.009380 0.001227 4.65776 2.94978 22.00354 0.002424 0.006239 0.000106 1.59334 5.58522 20.66453 -0.001288 -0.009964 0.000562 1.64722 3.02867 22.00615 0.000947 0.001836 -0.002547 5.19858 0.63492 20.66453 -0.001288 -0.009964 0.000562 5.25246 7.97897 22.00615 0.000947 0.001836 -0.002547 3.03721 5.26722 23.14409 -0.001470 0.007899 0.003496 3.20901 3.44468 19.42550 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-0.002206 1.53717 7.86766 15.79329 -0.008307 -0.004340 -0.001314 6.40940 1.98830 13.96945 -0.006381 -0.003151 -0.007202 5.14240 2.91736 15.79329 -0.008307 -0.004340 -0.001314 2.80417 6.93859 13.96945 -0.006381 -0.003151 -0.007202 0.28654 7.09646 15.31279 0.005600 0.006419 0.009933 0.65234 2.37164 14.49248 0.000728 0.002143 -0.004761 3.89177 2.14616 15.31279 0.005600 0.006419 0.009933 4.25758 7.32193 14.49248 0.000728 0.002143 -0.004761 0.96803 1.25174 19.94160 0.003301 0.002779 -0.000249 0.99213 6.99827 21.58907 0.000223 -0.000584 0.002637 4.57326 6.20204 19.94160 0.003301 0.002779 -0.000249 4.59736 2.04797 21.58907 0.000223 -0.000584 0.002637 1.92035 0.10518 20.54841 -0.002493 0.007801 0.000152 1.89264 8.22917 21.57117 0.000933 0.000411 0.004309 5.52559 5.05548 20.54841 -0.002493 0.007801 0.000152 5.49787 3.27888 21.57117 0.000933 0.000411 0.004309 0.77371 5.05226 20.47467 0.007733 0.005847 0.003972 0.80113 3.31763 21.56252 -0.000020 0.007903 0.000792 4.37895 0.10197 20.47467 0.007733 0.005847 0.003972 4.40636 8.26793 21.56252 -0.000020 0.007903 0.000792 1.76770 6.16899 19.85266 -0.000067 0.004705 0.000700 1.66347 2.06957 21.75552 0.002898 0.001047 0.002273 5.37293 1.21870 19.85266 -0.000067 0.004705 0.000700 5.26870 7.01986 21.75552 0.002898 0.001047 0.002273 2.52178 6.09619 23.14209 0.002794 -0.001203 -0.000312 2.37378 3.17611 18.96694 0.013862 0.007604 0.006635 6.12701 1.14589 23.14209 0.002794 -0.001203 -0.000312 5.97902 8.12641 18.96694 0.013862 0.007604 0.006635 6.21012 9.63127 23.79044 0.002079 0.001563 0.000429 0.38834 8.10309 18.90272 -0.010933 -0.000370 0.006155 2.60488 4.68097 23.79044 0.002079 0.001563 0.000429 3.99357 3.15280 18.90272 -0.010933 -0.000370 0.006155 ----------------------------------------------------------------------------------- total drift: 0.015061 0.012676 0.006688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3665508359 eV energy without entropy= -505.3665508359 energy(sigma->0) = -505.36655084 d Force = 0.4197726E-03[ 0.172E-03, 0.668E-03] d Energy = 0.4252170E-03-0.544E-05 d Force = 0.1409605E+02[ 0.141E+02, 0.141E+02] d Ewald = 0.1409605E+02 0.346E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000425 1 .order -0.000420 -0.000668 -0.000172 (g-gl).g = 0.124E-02 g.g = 0.197E-02 gl.gl = 0.168E-02 g(Force) = 0.197E-02 g(Stress)= 0.000E+00 ortho = 0.373E-03 gamma = 0.73907 trial = 0.29781 opt step = 0.40112 (harmonic = 0.40112) maximal distance =0.00137503 next E = -505.366575 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1694875E-03 (-0.2076783E-02) number of electron 319.9999996 magnetization augmentation part 24.2981599 magnetization free energy = -0.499953874647E+03 energy without entropy= -0.499953874647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4007496E-04 (-0.4688875E-04) number of electron 319.9999996 magnetization augmentation part 24.2982738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 0.8840 free energy = -0.499953914722E+03 energy without entropy= -0.499953914722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2649525E-05 (-0.9659948E-06) number of electron 319.9999996 magnetization augmentation part 24.2982738 magnetization free energy = -0.499953912072E+03 energy without entropy= -0.499953912072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6468 2 -41.6468 3 -44.3678 4 -44.3678 5 -99.7758 6 -96.7111 7 -99.7758 8 -96.7111 9 -79.4893 10 -76.2002 11 -79.4893 12 -76.2002 13 -79.8686 14 -76.2267 15 -79.8686 16 -76.2267 17 -79.1281 18 -76.7532 19 -79.1281 20 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288784 Edisp (eV): -5.41270 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 80124.33296 80558.38696-87170.50631 -474.89562 142.90458 590.22598 Hartree 84885.68066 85235.63572-79352.02125 -329.10608 73.62216 336.38779 E(xc) -1471.27437 -1470.85811 -1474.20632 -0.53089 0.15724 1.79705 Local ************************162163.09777 794.69392 -196.40342 -883.30887 n-local -841.55025 -836.29666 -859.18352 -2.74926 -2.56663 2.64750 augment 207.80783 208.52623 219.58519 0.37992 -1.44399 -2.55770 Kinetic 6079.15500 6080.90683 6264.41912 8.44851 -15.62972 -45.03988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79606 -6.84392 -5.84743 0.15586 -0.13111 0.15003 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0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.355E+01 0.524E+01 -.556E+01 -.242E-03 -.389E-03 -.332E-03 -.337E+02 0.183E+02 -.456E+01 0.400E+02 -.206E+02 0.369E+00 -.633E+01 0.229E+01 0.417E+01 -.236E-03 -.350E-03 -.324E-03 0.351E+02 0.477E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.355E+01 0.524E+01 -.556E+01 -.242E-03 -.389E-03 -.332E-03 -.337E+02 0.183E+02 -.456E+01 0.400E+02 -.206E+02 0.369E+00 -.633E+01 0.229E+01 0.417E+01 -.236E-03 -.350E-03 -.324E-03 ----------------------------------------------------------------------------------------------- -.622E+02 -.899E+01 0.197E+03 0.291E-12 0.352E-12 0.569E-11 0.621E+02 0.899E+01 -.197E+03 0.490E-01 0.579E-02 0.306E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10420 9.66161 15.13647 -0.008848 -0.000565 0.004889 3.49897 4.71132 15.13647 -0.008848 -0.000565 0.004889 6.77097 9.22268 21.24632 -0.004694 -0.000932 0.007718 3.16573 4.27238 21.24632 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5.60784 2.43517 18.84100 0.012879 0.004572 -0.000863 1.75260 7.07240 12.86295 -0.002014 -0.000322 -0.004200 0.99697 0.52889 16.79334 -0.005136 0.002639 -0.000824 5.76048 8.54222 13.97331 0.005450 -0.004584 0.004307 4.60221 5.47918 16.79334 -0.005136 0.002639 -0.000824 2.15524 3.59193 13.97331 0.005450 -0.004584 0.004307 1.74575 4.98269 16.23882 0.003577 0.023859 0.016410 5.04574 4.56013 13.89938 -0.004142 -0.012734 -0.005854 5.35099 0.03240 16.23882 0.003577 0.023859 0.016410 1.44050 9.51042 13.89938 -0.004142 -0.012734 -0.005854 0.57932 7.80056 15.99646 0.000586 -0.008784 -0.007333 7.04252 1.88900 14.76521 0.009841 -0.006100 0.005316 4.18455 2.85027 15.99646 0.000586 -0.008784 -0.007333 3.43729 6.83930 14.76521 0.009841 -0.006100 0.005316 1.10856 0.65377 20.74447 0.011722 -0.012522 0.003416 1.05276 7.90035 22.00374 -0.001770 -0.000318 0.000837 4.71379 5.60407 20.74447 0.011722 -0.012522 0.003416 4.65800 2.95006 22.00374 -0.001770 -0.000318 0.000837 1.59362 5.58538 20.66469 -0.005985 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0.11030 14.00594 0.003880 -0.008154 -0.004017 1.69954 5.77060 16.81024 0.000294 -0.027050 -0.018322 5.19438 3.76359 13.32362 0.001750 0.003759 0.002338 5.30478 0.82030 16.81024 0.000294 -0.027050 -0.018322 1.58914 8.71389 13.32362 0.001750 0.003759 0.002338 1.53697 7.86758 15.79321 -0.005685 -0.004275 -0.001746 6.40929 1.98810 13.96915 -0.004922 -0.003753 -0.005014 5.14220 2.91729 15.79321 -0.005685 -0.004275 -0.001746 2.80405 6.93839 13.96915 -0.004922 -0.003753 -0.005014 0.28652 7.09644 15.31270 0.003739 0.002327 0.006461 0.65230 2.37143 14.49218 -0.001640 0.000440 -0.003554 3.89175 2.14614 15.31270 0.003739 0.002327 0.006461 4.25753 7.32173 14.49218 -0.001640 0.000440 -0.003554 0.96811 1.25190 19.94173 0.002924 0.004137 -0.002945 0.99235 6.99840 21.58921 0.001063 0.005173 0.005472 4.57334 6.20220 19.94173 0.002924 0.004137 -0.002945 4.59758 2.04810 21.58921 0.001063 0.005173 0.005472 1.92054 0.10533 20.54852 -0.006779 0.010414 0.000737 1.89272 8.22937 21.57142 0.005887 0.002532 0.002103 5.52578 5.05562 20.54852 -0.006779 0.010414 0.000737 5.49795 3.27908 21.57142 0.005887 0.002532 0.002103 0.77380 5.05242 20.47479 0.012906 0.008746 0.005295 0.80125 3.31780 21.56262 -0.002935 0.008940 -0.000504 4.37903 0.10212 20.47479 0.012906 0.008746 0.005295 4.40648 8.26810 21.56262 -0.002935 0.008940 -0.000504 1.76786 6.16915 19.85289 0.001035 0.006348 -0.001625 1.66354 2.06968 21.75566 0.002479 0.005949 0.003550 5.37310 1.21885 19.85289 0.001035 0.006348 -0.001625 5.26878 7.01998 21.75566 0.002479 0.005949 0.003550 2.52202 6.09639 23.14235 0.002072 -0.000403 0.000048 2.37380 3.17621 18.96716 0.017553 0.009344 0.009718 6.12725 1.14609 23.14235 0.002072 -0.000403 0.000048 5.97903 8.12650 18.96716 0.017553 0.009344 0.009718 6.21037 9.63146 23.79049 -0.002317 -0.003627 0.007092 0.38834 8.10305 18.90299 -0.010851 0.000632 0.007578 2.60513 4.68116 23.79049 -0.002317 -0.003627 0.007092 3.99358 3.15275 18.90299 -0.010851 0.000632 0.007578 ----------------------------------------------------------------------------------- total drift: -0.000145 0.006030 0.001787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3666099583 eV energy without entropy= -505.3666099583 energy(sigma->0) = -505.36660996 d Force = 0.4953519E-04[ 0.394E-04, 0.596E-04] d Energy = 0.5912239E-04-0.959E-05 d Force = 0.4889254E+01[ 0.489E+01, 0.489E+01] d Ewald = 0.4889254E+01 0.482E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1470360E-03 (-0.8193068E-02) number of electron 319.9999997 magnetization augmentation part 24.2977322 magnetization free energy = -0.499954061758E+03 energy without entropy= -0.499954061758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1523469E-03 (-0.1766433E-03) number of electron 319.9999997 magnetization augmentation part 24.2979357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8816 0.8816 free energy = -0.499954214105E+03 energy without entropy= -0.499954214105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9552212E-05 (-0.3443196E-05) number of electron 319.9999997 magnetization augmentation part 24.2979357 magnetization free energy = -0.499954204552E+03 energy without entropy= -0.499954204552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6454 2 -41.6454 3 -44.3676 4 -44.3676 5 -99.7754 6 -96.7113 7 -99.7754 8 -96.7113 9 -79.4888 10 -76.1997 11 -79.4888 12 -76.1997 13 -79.8693 14 -76.2279 15 -79.8693 16 -76.2279 17 -79.1267 18 -76.7519 19 -79.1267 20 -76.7519 21 -79.4979 22 -76.5198 23 -79.4979 24 -76.5198 25 -78.5538 26 -76.9337 27 -78.5538 28 -76.9337 29 -78.0522 30 -77.0109 31 -78.0522 32 -77.0109 33 -77.8280 34 -77.3710 35 -77.8280 36 -77.3710 37 -80.4424 38 -80.4169 39 -80.4424 40 -80.4169 41 -80.4935 42 -80.3428 43 -80.4935 44 -80.3428 45 -81.2456 46 -79.6188 47 -81.2456 48 -79.6188 49 -42.4797 50 -39.9101 51 -42.4797 52 -39.9101 53 -42.1865 54 -39.9110 55 -42.1865 56 -39.9110 57 -41.0892 58 -40.3519 59 -41.0892 60 -40.3519 61 -42.0668 62 -40.3212 63 -42.0668 64 -40.3212 65 -41.7928 66 -40.1884 67 -41.7928 68 -40.1884 69 -40.6340 70 -40.9316 71 -40.6340 72 -40.9316 73 -43.3643 74 -43.8951 75 -43.3643 76 -43.8951 77 -43.7632 78 -43.7946 79 -43.7632 80 -43.7946 81 -43.8750 82 -43.7583 83 -43.8750 84 -43.7583 85 -43.3175 86 -43.8135 87 -43.3175 88 -43.8135 89 -45.0240 90 -42.9400 91 -45.0240 92 -42.9400 93 -45.0702 94 -42.9992 95 -45.0702 96 -42.9992 E-fermi : -2.3268 XC(G=0): -4.2101 alpha+bet : -3.1374 Fermi energy: -2.3267737740 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288790 Edisp (eV): -5.41239 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 80114.34500 80548.11423-87160.02356 -475.08884 142.52429 590.01044 Hartree 84875.76008 85225.60905-79341.79731 -329.28066 73.47449 336.27725 E(xc) -1471.26902 -1470.85180 -1474.20003 -0.53173 0.15679 1.79771 Local ************************162142.43825 795.05608 -196.00906 -882.99161 n-local -841.51948 -836.25942 -859.16620 -2.74259 -2.53722 2.64361 augment 207.80606 208.52596 219.58171 0.38070 -1.43873 -2.55810 Kinetic 6079.12302 6080.86469 6264.38039 8.46132 -15.60731 -45.04715 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79596 -6.84368 -5.84632 0.15566 -0.13144 0.15051 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0.351E+02 0.478E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.356E+01 0.525E+01 -.557E+01 -.432E-03 -.712E-03 -.600E-03 -.337E+02 0.184E+02 -.456E+01 0.400E+02 -.207E+02 0.367E+00 -.633E+01 0.229E+01 0.417E+01 -.483E-03 -.652E-03 -.765E-03 0.351E+02 0.478E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.356E+01 0.525E+01 -.557E+01 -.432E-03 -.712E-03 -.600E-03 -.337E+02 0.184E+02 -.456E+01 0.400E+02 -.207E+02 0.367E+00 -.633E+01 0.229E+01 0.417E+01 -.483E-03 -.652E-03 -.765E-03 ----------------------------------------------------------------------------------------------- -.623E+02 -.913E+01 0.197E+03 0.924E-13 0.274E-12 0.173E-11 0.622E+02 0.913E+01 -.197E+03 0.950E-01 0.127E-01 0.443E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10414 9.66133 15.13599 -0.011459 0.000288 0.008294 3.49891 4.71103 15.13599 -0.011459 0.000288 0.008294 6.77114 9.22284 21.24647 -0.004143 0.001243 0.011256 3.16591 4.27255 21.24647 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2.43543 18.84133 0.011419 0.002598 -0.001049 1.75230 7.07212 12.86242 -0.000888 0.000252 -0.004445 0.99681 0.52890 16.79325 -0.005519 0.001872 -0.001228 5.76033 8.54204 13.97304 0.006880 -0.007746 -0.001095 4.60205 5.47919 16.79325 -0.005519 0.001872 -0.001228 2.15510 3.59174 13.97304 0.006880 -0.007746 -0.001095 1.74549 4.98212 16.23821 0.007755 0.047493 0.041312 5.04553 4.55972 13.89961 0.011394 -0.022603 -0.018651 5.35073 0.03183 16.23821 0.007755 0.047493 0.041312 1.44029 9.51001 13.89961 0.011394 -0.022603 -0.018651 0.57902 7.80009 15.99615 0.000449 0.000764 0.002762 7.04234 1.88844 14.76475 0.012619 -0.000299 -0.001519 4.18426 2.84980 15.99615 0.000449 0.000764 0.002762 3.43711 6.83873 14.76475 0.012619 -0.000299 -0.001519 1.10847 0.65400 20.74446 0.023190 -0.020297 0.008141 1.05324 7.90092 22.00413 -0.013878 -0.016967 0.000427 4.71371 5.60430 20.74446 0.023190 -0.020297 0.008141 4.65848 2.95062 22.00413 -0.013878 -0.016967 0.000427 1.59419 5.58570 20.66499 -0.020030 -0.022545 0.005280 1.64715 3.02938 22.00666 0.012425 -0.015544 -0.000879 5.19942 0.63540 20.66499 -0.020030 -0.022545 0.005280 5.25239 7.97968 22.00666 0.012425 -0.015544 -0.000879 3.03758 5.26771 23.14483 0.014902 0.021129 -0.017188 3.20927 3.44511 19.42656 -0.014679 -0.010881 -0.023263 6.64282 0.31741 23.14483 0.014902 0.021129 -0.017188 6.81450 8.39540 19.42656 -0.014679 -0.010881 -0.023263 1.11411 1.49217 16.73816 -0.003045 0.002421 -0.003195 6.15935 7.88722 13.30424 -0.001402 -0.003078 0.001799 4.71934 6.44246 16.73816 -0.003045 0.002421 -0.003195 2.55411 2.93692 13.30424 -0.001402 -0.003078 0.001799 1.81936 0.16081 17.18147 -0.001242 0.000724 -0.002561 5.20415 9.08240 13.31217 -0.000123 0.002875 0.002376 5.42460 5.11110 17.18147 -0.001242 0.000724 -0.002561 1.59891 4.13210 13.31217 -0.000123 0.002875 0.002376 1.07481 5.16853 15.51164 -0.016832 -0.000825 -0.016569 5.89929 5.06006 14.00576 -0.003441 -0.009118 -0.002594 4.68005 0.21824 15.51164 -0.016832 -0.000825 -0.016569 2.29406 0.10976 14.00576 -0.003441 -0.009118 -0.002594 1.69931 5.77050 16.81007 0.001718 -0.051835 -0.036295 5.19450 3.76311 13.32336 -0.003575 0.014344 0.011236 5.30455 0.82021 16.81007 0.001718 -0.051835 -0.036295 1.58927 8.71341 13.32336 -0.003575 0.014344 0.011236 1.53657 7.86743 15.79304 -0.000799 -0.004110 -0.002517 6.40906 1.98770 13.96855 -0.002342 -0.004706 -0.000576 5.14181 2.91714 15.79304 -0.000799 -0.004110 -0.002517 2.80382 6.93800 13.96855 -0.002342 -0.004706 -0.000576 0.28648 7.09639 15.31251 -0.000396 -0.006198 -0.000740 0.65220 2.37103 14.49158 -0.007372 -0.003278 -0.000694 3.89172 2.14609 15.31251 -0.000396 -0.006198 -0.000740 4.25744 7.32133 14.49158 -0.007372 -0.003278 -0.000694 0.96827 1.25222 19.94199 0.001869 0.006671 -0.008349 0.99279 6.99865 21.58948 0.002359 0.016570 0.010883 4.57351 6.20252 19.94199 0.001869 0.006671 -0.008349 4.59802 2.04835 21.58948 0.002359 0.016570 0.010883 1.92091 0.10562 20.54873 -0.015814 0.015496 0.001917 1.89288 8.22978 21.57191 0.015969 0.006693 -0.002859 5.52615 5.05592 20.54873 -0.015814 0.015496 0.001917 5.49811 3.27948 21.57191 0.015969 0.006693 -0.002859 0.77398 5.05273 20.47504 0.022923 0.014421 0.007748 0.80148 3.31815 21.56280 -0.009506 0.010722 -0.003568 4.37921 0.10244 20.47504 0.022923 0.014421 0.007748 4.40672 8.26845 21.56280 -0.009506 0.010722 -0.003568 1.76820 6.16946 19.85337 0.002599 0.009385 -0.006704 1.66370 2.06992 21.75593 0.001334 0.015673 0.005939 5.37343 1.21916 19.85337 0.002599 0.009385 -0.006704 5.26893 7.02022 21.75593 0.001334 0.015673 0.005939 2.52250 6.09679 23.14286 0.000306 0.000889 0.000510 2.37382 3.17640 18.96759 0.024771 0.012577 0.015542 6.12773 1.14649 23.14286 0.000306 0.000889 0.000510 5.97906 8.12670 18.96759 0.024771 0.012577 0.015542 6.21086 9.63184 23.79060 -0.011468 -0.014278 0.020096 0.38835 8.10296 18.90354 -0.011122 0.002279 0.009867 2.60562 4.68155 23.79060 -0.011468 -0.014278 0.020096 3.99358 3.15267 18.90354 -0.011122 0.002279 0.009867 ----------------------------------------------------------------------------------- total drift: 0.000333 0.006562 -0.000492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3665928821 eV energy without entropy= -505.3665928821 energy(sigma->0) = -505.36659288 d Force =-0.1488362E-04[-0.109E-03, 0.789E-04] d Energy =-0.1707617E-04 0.219E-05 d Force = 0.9777927E+01[ 0.978E+01, 0.978E+01] d Ewald = 0.9777927E+01 0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2160354E-03 (-0.2855922E-02) number of electron 319.9999996 magnetization augmentation part 24.2978732 magnetization free energy = -0.499953998069E+03 energy without entropy= -0.499953998069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6404622E-04 (-0.6899906E-04) number of electron 319.9999996 magnetization augmentation part 24.2978211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7901 0.7901 free energy = -0.499954062115E+03 energy without entropy= -0.499954062115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4396577E-05 (-0.9971536E-06) number of electron 319.9999996 magnetization augmentation part 24.2978211 magnetization free energy = -0.499954057719E+03 energy without entropy= -0.499954057719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6456 2 -41.6456 3 -44.3679 4 -44.3679 5 -99.7756 6 -96.7108 7 -99.7756 8 -96.7108 9 -79.4895 10 -76.1988 11 -79.4895 12 -76.1988 13 -79.8692 14 -76.2258 15 -79.8692 16 -76.2258 17 -79.1277 18 -76.7526 19 -79.1277 20 -76.7526 21 -79.4988 22 -76.5196 23 -79.4988 24 -76.5196 25 -78.5547 26 -76.9344 27 -78.5547 28 -76.9344 29 -78.0528 30 -77.0111 31 -78.0528 32 -77.0111 33 -77.8280 34 -77.3723 35 -77.8280 36 -77.3723 37 -80.4429 38 -80.4166 39 -80.4429 40 -80.4166 41 -80.4934 42 -80.3426 43 -80.4934 44 -80.3426 45 -81.2457 46 -79.6186 47 -81.2457 48 -79.6186 49 -42.4807 50 -39.9113 51 -42.4807 52 -39.9113 53 -42.1878 54 -39.9109 55 -42.1878 56 -39.9109 57 -41.0870 58 -40.3542 59 -41.0870 60 -40.3542 61 -42.0747 62 -40.3238 63 -42.0747 64 -40.3238 65 -41.7927 66 -40.1896 67 -41.7927 68 -40.1896 69 -40.6303 70 -40.9343 71 -40.6303 72 -40.9343 73 -43.3630 74 -43.8994 75 -43.3630 76 -43.8994 77 -43.7662 78 -43.7914 79 -43.7662 80 -43.7914 81 -43.8790 82 -43.7569 83 -43.8790 84 -43.7569 85 -43.3165 86 -43.8167 87 -43.3165 88 -43.8167 89 -45.0231 90 -42.9434 91 -45.0231 92 -42.9434 93 -45.0666 94 -43.0005 95 -45.0666 96 -43.0005 E-fermi : -2.3249 XC(G=0): -4.2100 alpha+bet : -3.1374 Fermi energy: -2.3248819008 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2127 2.00000 2 -28.1940 2.00000 3 -25.9621 2.00000 4 -25.9483 2.00000 5 -25.4338 2.00000 6 -25.3458 2.00000 7 -25.2359 2.00000 8 -25.1711 2.00000 9 -25.1617 2.00000 10 -25.1521 2.00000 11 -25.1468 2.00000 12 -24.9187 2.00000 13 -24.8010 2.00000 14 -24.7533 2.00000 15 -24.3393 2.00000 16 -24.3335 2.00000 17 -24.0890 2.00000 18 -24.0584 2.00000 19 -24.0388 2.00000 20 -24.0257 2.00000 21 -23.8033 2.00000 22 -23.7089 2.00000 23 -23.2793 2.00000 24 -23.2611 2.00000 25 -22.8248 2.00000 26 -22.8049 2.00000 27 -22.5019 2.00000 28 -22.4664 2.00000 29 -22.0115 2.00000 30 -21.9986 2.00000 31 -21.7764 2.00000 32 -21.7225 2.00000 33 -21.6170 2.00000 34 -21.5581 2.00000 35 -21.1242 2.00000 36 -20.9530 2.00000 37 -20.9028 2.00000 38 -20.7841 2.00000 39 -20.7345 2.00000 40 -20.6779 2.00000 41 -14.5208 2.00000 42 -14.1574 2.00000 43 -13.7767 2.00000 44 -13.7419 2.00000 45 -13.5659 2.00000 46 -13.4656 2.00000 47 -13.2134 2.00000 48 -12.8774 2.00000 49 -12.6516 2.00000 50 -12.6347 2.00000 51 -12.6172 2.00000 52 -12.4962 2.00000 53 -12.3472 2.00000 54 -12.3140 2.00000 55 -11.7024 2.00000 56 -11.6397 2.00000 57 -11.5640 2.00000 58 -11.4598 2.00000 59 -11.4105 2.00000 60 -11.3867 2.00000 61 -11.2933 2.00000 62 -10.9388 2.00000 63 -10.8864 2.00000 64 -10.8383 2.00000 65 -10.6851 2.00000 66 -10.6244 2.00000 67 -10.5348 2.00000 68 -10.5242 2.00000 69 -10.3293 2.00000 70 -10.3145 2.00000 71 -10.2680 2.00000 72 -10.2049 2.00000 73 -10.1074 2.00000 74 -10.0466 2.00000 75 -9.9654 2.00000 76 -9.9138 2.00000 77 -9.8997 2.00000 78 -9.7360 2.00000 79 -9.7300 2.00000 80 -9.6960 2.00000 81 -9.5834 2.00000 82 -9.4670 2.00000 83 -9.4342 2.00000 84 -9.3575 2.00000 85 -9.2902 2.00000 86 -9.0802 2.00000 87 -8.6939 2.00000 88 -8.5699 2.00000 89 -8.5524 2.00000 90 -8.4127 2.00000 91 -8.4030 2.00000 92 -8.2629 2.00000 93 -8.2572 2.00000 94 -8.1915 2.00000 95 -8.0848 2.00000 96 -8.0575 2.00000 97 -7.9853 2.00000 98 -7.9344 2.00000 99 -7.8233 2.00000 100 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1288784 Edisp (eV): -5.41257 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 80120.13193 80554.06599-87166.09712 -474.97693 142.74460 590.13532 Hartree 84881.63261 85231.53898-79347.86380 -329.15920 73.56666 336.34533 E(xc) -1471.27036 -1470.85406 -1474.20250 -0.53072 0.15728 1.79708 Local ************************162154.55015 794.82706 -196.24289 -883.18294 n-local -841.53817 -836.27809 -859.17426 -2.74945 -2.55428 2.64593 augment 207.80621 208.52548 219.58347 0.37962 -1.44257 -2.55821 Kinetic 6079.13793 6080.88386 6264.40931 8.44938 -15.62848 -45.04466 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79602 -6.84382 -5.84697 0.15578 -0.13125 0.15023 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0.351E+02 0.478E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.356E+01 0.524E+01 -.557E+01 0.254E-03 0.395E-03 0.178E-03 -.337E+02 0.183E+02 -.456E+01 0.400E+02 -.207E+02 0.368E+00 -.633E+01 0.229E+01 0.417E+01 0.313E-03 0.394E-03 0.761E-03 0.351E+02 0.478E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.356E+01 0.524E+01 -.557E+01 0.254E-03 0.395E-03 0.178E-03 -.337E+02 0.183E+02 -.456E+01 0.400E+02 -.207E+02 0.368E+00 -.633E+01 0.229E+01 0.417E+01 0.313E-03 0.394E-03 0.760E-03 ----------------------------------------------------------------------------------------------- -.621E+02 -.904E+01 0.197E+03 0.263E-12 0.924E-13 -.258E-11 0.622E+02 0.905E+01 -.197E+03 -.568E-01 -.706E-02 -.977E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10418 9.66149 15.13627 -0.010047 -0.000275 0.006228 3.49894 4.71120 15.13627 -0.010047 -0.000275 0.006228 6.77104 9.22275 21.24638 -0.004336 0.000366 0.009621 3.16581 4.27245 21.24638 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0.003945 1.64718 3.02911 22.00646 0.008610 -0.009807 -0.001072 5.19910 0.63522 20.66482 -0.014064 -0.018182 0.003945 5.25242 7.97940 22.00646 0.008610 -0.009807 -0.001072 3.03744 5.26752 23.14455 0.009579 0.016368 -0.008922 3.20917 3.44494 19.42615 -0.010850 -0.007714 -0.018059 6.64267 0.31722 23.14455 0.009579 0.016368 -0.008922 6.81440 8.39524 19.42615 -0.010850 -0.007714 -0.018059 1.11435 1.49212 16.73838 -0.004237 0.004684 -0.003931 6.15941 7.88738 13.30451 -0.000235 -0.004776 -0.000134 4.71959 6.44241 16.73838 -0.004237 0.004684 -0.003931 2.55418 2.93708 13.30451 -0.000235 -0.004776 -0.000134 1.81951 0.16092 17.18141 -0.000256 -0.001400 -0.001858 5.20425 9.08249 13.31231 -0.000737 0.003614 0.001678 5.42475 5.11121 17.18141 -0.000256 -0.001400 -0.001858 1.59902 4.13219 13.31231 -0.000737 0.003614 0.001678 1.07486 5.16870 15.51187 -0.014139 -0.001454 -0.013632 5.89920 5.06037 14.00587 0.000731 -0.008759 -0.003448 4.68010 0.21841 15.51187 -0.014139 -0.001454 -0.013632 2.29396 0.11007 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0.000008 5.52593 5.05575 20.54861 -0.010785 0.012919 0.001307 5.49802 3.27925 21.57163 0.010808 0.004710 0.000008 0.77387 5.05255 20.47490 0.017434 0.011416 0.006371 0.80135 3.31795 21.56269 -0.006061 0.009998 -0.001886 4.37911 0.10226 20.47490 0.017434 0.011416 0.006371 4.40658 8.26825 21.56269 -0.006061 0.009998 -0.001886 1.76800 6.16928 19.85309 0.001881 0.007987 -0.003977 1.66361 2.06978 21.75577 0.001859 0.010437 0.004642 5.37324 1.21898 19.85309 0.001881 0.007987 -0.003977 5.26884 7.02008 21.75577 0.001859 0.010437 0.004642 2.52222 6.09655 23.14256 0.001650 0.000606 0.000602 2.37381 3.17629 18.96734 0.020775 0.010823 0.012329 6.12745 1.14626 23.14256 0.001650 0.000606 0.000602 5.97904 8.12658 18.96734 0.020775 0.010823 0.012329 6.21057 9.63162 23.79054 -0.005936 -0.007980 0.013040 0.38835 8.10301 18.90322 -0.010944 0.001416 0.008649 2.60534 4.68133 23.79054 -0.005936 -0.007980 0.013040 3.99358 3.15272 18.90322 -0.010944 0.001416 0.008649 ----------------------------------------------------------------------------------- total drift: -0.001197 -0.002824 -0.000622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3666254008 eV energy without entropy= -505.3666254008 energy(sigma->0) = -505.36662540 d Force = 0.3497508E-04[ 0.701E-05, 0.629E-04] d Energy = 0.3251873E-04 0.246E-05 d Force =-0.5665108E+01[-0.567E+01,-0.566E+01] d Ewald =-0.5665108E+01 0.573E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5392043E-03 (-0.1487688E-01) number of electron 319.9999997 magnetization augmentation part 24.2995346 magnetization free energy = -0.499954601320E+03 energy without entropy= -0.499954601320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3074314E-03 (-0.3447199E-03) number of electron 319.9999997 magnetization augmentation part 24.2992129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 0.9350 free energy = -0.499954908751E+03 energy without entropy= -0.499954908751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1971358E-04 (-0.7244379E-05) number of electron 319.9999997 magnetization augmentation part 24.2991775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 1.0505 1.6205 free energy = -0.499954889038E+03 energy without entropy= -0.499954889038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3378758E-05 (-0.4745554E-05) number of electron 319.9999997 magnetization augmentation part 24.2991775 magnetization free energy = -0.499954885659E+03 energy without entropy= -0.499954885659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6444 2 -41.6444 3 -44.3691 4 -44.3691 5 -99.7733 6 -96.7100 7 -99.7733 8 -96.7100 9 -79.4875 10 -76.1952 11 -79.4875 12 -76.1952 13 -79.8710 14 -76.2250 15 -79.8710 16 -76.2250 17 -79.1245 18 -76.7561 19 -79.1245 20 -76.7561 21 -79.4967 22 -76.5177 23 -79.4967 24 -76.5177 25 -78.5521 26 -76.9333 27 -78.5521 28 -76.9333 29 -78.0519 30 -77.0106 31 -78.0519 32 -77.0106 33 -77.8296 34 -77.3705 35 -77.8296 36 -77.3705 37 -80.4442 38 -80.4190 39 -80.4442 40 -80.4190 41 -80.4946 42 -80.3448 43 -80.4946 44 -80.3448 45 -81.2467 46 -79.6207 47 -81.2467 48 -79.6207 49 -42.4767 50 -39.9068 51 -42.4767 52 -39.9068 53 -42.1834 54 -39.9090 55 -42.1834 56 -39.9090 57 -41.0843 58 -40.3504 59 -41.0843 60 -40.3504 61 -42.0799 62 -40.3222 63 -42.0799 64 -40.3222 65 -41.7958 66 -40.1834 67 -41.7958 68 -40.1834 69 -40.6394 70 -40.9315 71 -40.6394 72 -40.9315 73 -43.3628 74 -43.8997 75 -43.3628 76 -43.8997 77 -43.7695 78 -43.7961 79 -43.7695 80 -43.7961 81 -43.8826 82 -43.7593 83 -43.8826 84 -43.7593 85 -43.3157 86 -43.8185 87 -43.3157 88 -43.8185 89 -45.0273 90 -42.9481 91 -45.0273 92 -42.9481 93 -45.0678 94 -43.0037 95 -45.0678 96 -43.0037 E-fermi : -2.3244 XC(G=0): -4.2106 alpha+bet : -3.1374 Fermi energy: -2.3243728340 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2157 2.00000 2 -28.1971 2.00000 3 -25.9640 2.00000 4 -25.9502 2.00000 5 -25.4356 2.00000 6 -25.3475 2.00000 7 -25.2372 2.00000 8 -25.1715 2.00000 9 -25.1630 2.00000 10 -25.1543 2.00000 11 -25.1473 2.00000 12 -24.9209 2.00000 13 -24.8029 2.00000 14 -24.7552 2.00000 15 -24.3419 2.00000 16 -24.3361 2.00000 17 -24.0886 2.00000 18 -24.0586 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19.85369 0.001801 0.006478 -0.003330 5.26909 7.02058 21.75623 0.000591 0.010878 0.004534 2.52292 6.09712 23.14329 -0.004901 0.008825 0.000646 2.37418 3.17674 18.96814 0.007531 0.006837 0.004973 6.12816 1.14683 23.14329 -0.004901 0.008825 0.000646 5.97942 8.12703 18.96814 0.007531 0.006837 0.004973 6.21117 9.63203 23.79090 -0.006116 -0.006321 0.012181 0.38818 8.10291 18.90413 -0.003065 -0.000432 0.004325 2.60593 4.68174 23.79090 -0.006116 -0.006321 0.012181 3.99341 3.15262 18.90413 -0.003065 -0.000432 0.004325 ----------------------------------------------------------------------------------- total drift: 0.009687 0.013541 0.016583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3669319390 eV energy without entropy= -505.3669319390 energy(sigma->0) = -505.36693194 d Force = 0.2793745E-03[ 0.119E-03, 0.440E-03] d Energy = 0.3065382E-03-0.272E-04 d Force = 0.1270872E+02[ 0.127E+02, 0.127E+02] d Ewald = 0.1270872E+02-0.554E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000307 1 .order -0.000279 -0.000440 -0.000119 (g-gl).g = 0.170E-02 g.g = 0.136E-02 gl.gl = 0.197E-02 g(Force) = 0.136E-02 g(Stress)= 0.000E+00 ortho =-0.586E-04 gamma = 0.86400 trial = 0.33585 opt step = 0.46000 (harmonic = 0.46000) maximal distance =0.00123831 next E = -505.366927 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1961144E-03 (-0.2028215E-02) number of electron 319.9999997 magnetization augmentation part 24.2998103 magnetization free energy = -0.499955085152E+03 energy without entropy= -0.499955085152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4132709E-04 (-0.4736105E-04) number of electron 319.9999997 magnetization augmentation part 24.2996941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 0.9629 free energy = -0.499955126479E+03 energy without entropy= -0.499955126479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2870001E-05 (-0.1119961E-05) number of electron 319.9999997 magnetization augmentation part 24.2996941 magnetization free energy = -0.499955123609E+03 energy without entropy= -0.499955123609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6438 2 -41.6438 3 -44.3698 4 -44.3698 5 -99.7732 6 -96.7098 7 -99.7732 8 -96.7098 9 -79.4860 10 -76.1954 11 -79.4860 12 -76.1954 13 -79.8724 14 -76.2267 15 -79.8724 16 -76.2267 17 -79.1231 18 -76.7564 19 -79.1231 20 -76.7564 21 -79.4953 22 -76.5149 23 -79.4953 24 -76.5149 25 -78.5510 26 -76.9319 27 -78.5510 28 -76.9319 29 -78.0510 30 -77.0102 31 -78.0510 32 -77.0102 33 -77.8296 34 -77.3687 35 -77.8296 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0.478E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.355E+01 0.524E+01 -.556E+01 -.195E-03 -.310E-03 -.491E-03 -.337E+02 0.184E+02 -.457E+01 0.400E+02 -.207E+02 0.365E+00 -.633E+01 0.230E+01 0.417E+01 -.238E-03 -.185E-03 0.152E-03 ----------------------------------------------------------------------------------------------- -.622E+02 -.917E+01 0.197E+03 0.135E-12 -.362E-12 -.767E-12 0.622E+02 0.917E+01 -.197E+03 0.247E-01 0.931E-02 0.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10383 9.66093 15.13549 -0.011833 0.001343 0.010700 3.49860 4.71064 15.13549 -0.011833 0.001343 0.010700 6.77128 9.22308 21.24689 -0.002140 0.003151 0.011856 3.16605 4.27278 21.24689 -0.002140 0.003151 0.011856 3.17271 8.27822 19.04126 -0.001761 0.002907 -0.005280 4.14249 1.24565 12.80352 -0.011211 0.020786 -0.004786 6.77794 3.32792 19.04126 -0.001761 0.002907 -0.005280 0.53725 6.19594 12.80352 -0.011211 0.020786 -0.004786 0.81225 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0.000364 2.15504 3.59137 13.97273 0.003132 -0.005412 -0.009661 1.74528 4.98215 16.23804 -0.002529 0.004373 -0.007610 5.04531 4.55878 13.89966 0.029739 -0.010204 -0.015636 5.35052 0.03186 16.23804 -0.002529 0.004373 -0.007610 1.44008 9.50908 13.89966 0.029739 -0.010204 -0.015636 0.57867 7.79937 15.99566 -0.005017 0.013528 0.017391 7.04237 1.88761 14.76417 0.002912 0.003118 -0.014663 4.18390 2.84908 15.99566 -0.005017 0.013528 0.017391 3.43714 6.83791 14.76417 0.002912 0.003118 -0.014663 1.10876 0.65395 20.74457 0.010042 -0.003285 0.005281 1.05369 7.90145 22.00468 -0.013068 -0.016675 0.000034 4.71399 5.60425 20.74457 0.010042 -0.003285 0.005281 4.65892 2.95116 22.00468 -0.013068 -0.016675 0.000034 1.59464 5.58572 20.66549 -0.005903 -0.006090 0.002860 1.64728 3.02980 22.00708 0.008891 -0.009302 -0.001315 5.19987 0.63543 20.66549 -0.005903 -0.006090 0.002860 5.25252 7.98010 22.00708 0.008891 -0.009302 -0.001315 3.03813 5.26851 23.14530 0.017518 0.000788 -0.009586 3.20926 3.44531 19.42711 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0.007001 1.53596 7.86714 15.79276 0.010904 -0.003487 -0.004696 6.40867 1.98708 13.96769 0.003519 -0.006632 0.008336 5.14119 2.91684 15.79276 0.010904 -0.003487 -0.004696 2.80343 6.93737 13.96769 0.003519 -0.006632 0.008336 0.28647 7.09629 15.31233 -0.006467 -0.016277 -0.010154 0.65198 2.37045 14.49071 -0.006311 -0.004203 0.000042 3.89171 2.14600 15.31233 -0.006467 -0.016277 -0.010154 4.25721 7.32075 14.49071 -0.006311 -0.004203 0.000042 0.96855 1.25277 19.94223 0.002743 0.001726 -0.003551 0.99342 6.99922 21.59002 0.002108 0.015137 0.010754 4.57379 6.20307 19.94223 0.002743 0.001726 -0.003551 4.59866 2.04893 21.59002 0.002108 0.015137 0.010754 1.92117 0.10631 20.54905 -0.005058 0.007460 -0.002530 1.89334 8.23043 21.57258 0.014844 0.006716 -0.002754 5.52641 5.05660 20.54905 -0.005058 0.007460 -0.002530 5.49857 3.28014 21.57258 0.014844 0.006716 -0.002754 0.77460 5.05341 20.47552 0.009652 0.005634 0.003251 0.80167 3.31884 21.56301 -0.005478 0.007628 -0.001714 4.37983 0.10312 20.47552 0.009652 0.005634 0.003251 4.40691 8.26914 21.56301 -0.005478 0.007628 -0.001714 1.76868 6.17005 19.85391 0.002090 0.006211 -0.002888 1.66394 2.07047 21.75640 0.000255 0.011330 0.004753 5.37392 1.21975 19.85391 0.002090 0.006211 -0.002888 5.26918 7.02077 21.75640 0.000255 0.011330 0.004753 2.52318 6.09733 23.14356 -0.007002 0.011903 0.000957 2.37432 3.17690 18.96844 0.002856 0.005607 0.002694 6.12842 1.14704 23.14356 -0.007002 0.011903 0.000957 5.97956 8.12720 18.96844 0.002856 0.005607 0.002694 6.21139 9.63218 23.79104 -0.005995 -0.005519 0.012273 0.38812 8.10288 18.90446 -0.000067 -0.000870 0.003174 2.60615 4.68189 23.79104 -0.005995 -0.005519 0.012273 3.99335 3.15258 18.90446 -0.000067 -0.000870 0.003174 ----------------------------------------------------------------------------------- total drift: 0.000753 0.005045 0.001918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3669771720 eV energy without entropy= -505.3669771720 energy(sigma->0) = -505.36697717 d Force = 0.3590127E-04[ 0.279E-04, 0.439E-04] d Energy = 0.4523295E-04-0.933E-05 d Force = 0.4697396E+01[ 0.470E+01, 0.470E+01] d Ewald = 0.4697396E+01 0.146E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2183066E-03 (-0.8017780E-02) number of electron 319.9999997 magnetization augmentation part 24.3008392 magnetization free energy = -0.499955344786E+03 energy without entropy= -0.499955344786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1547850E-03 (-0.1788131E-03) number of electron 319.9999997 magnetization augmentation part 24.3006302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.499955499571E+03 energy without entropy= -0.499955499571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9024559E-05 (-0.4041273E-05) number of electron 319.9999997 magnetization augmentation part 24.3006302 magnetization free energy = -0.499955490546E+03 energy without entropy= -0.499955490546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6427 2 -41.6427 3 -44.3707 4 -44.3707 5 -99.7720 6 -96.7092 7 -99.7720 8 -96.7092 9 -79.4842 10 -76.1935 11 -79.4842 12 -76.1935 13 -79.8743 14 -76.2272 15 -79.8743 16 -76.2272 17 -79.1207 18 -76.7585 19 -79.1207 20 -76.7585 21 -79.4934 22 -76.5123 23 -79.4934 24 -76.5123 25 -78.5490 26 -76.9306 27 -78.5490 28 -76.9306 29 -78.0500 30 -77.0098 31 -78.0500 32 -77.0098 33 -77.8305 34 -77.3669 35 -77.8305 36 -77.3669 37 -80.4454 38 -80.4230 39 -80.4454 40 -80.4230 41 -80.4973 42 -80.3490 43 -80.4973 44 -80.3490 45 -81.2486 46 -79.6242 47 -81.2486 48 -79.6242 49 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-.208E+02 0.363E+00 -.634E+01 0.230E+01 0.418E+01 -.495E-03 -.328E-03 0.768E-04 ----------------------------------------------------------------------------------------------- -.623E+02 -.925E+01 0.197E+03 -.504E-12 0.810E-12 -.305E-11 0.622E+02 0.923E+01 -.197E+03 0.516E-01 0.227E-01 0.233E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10365 9.66063 15.13507 -0.012763 0.002251 0.013122 3.49841 4.71034 15.13507 -0.012763 0.002251 0.013122 6.77142 9.22326 21.24716 -0.000904 0.004725 0.013175 3.16618 4.27296 21.24716 -0.000904 0.004725 0.013175 3.17276 8.27857 19.04168 -0.003219 0.000064 -0.016572 4.14206 1.24511 12.80340 -0.008970 0.038959 -0.016611 6.77800 3.32828 19.04168 -0.003219 0.000064 -0.016572 0.53682 6.19541 12.80340 -0.008970 0.038959 -0.016611 0.81214 2.53195 18.92304 0.010749 -0.008198 0.002632 6.63120 6.90530 12.17724 0.016038 -0.006355 0.005738 4.41737 7.48224 18.92304 0.010749 -0.008198 0.002632 3.02596 1.95501 12.17724 0.016038 -0.006355 0.005738 3.12646 8.78781 20.53388 0.002090 0.007048 0.024616 4.43065 -0.05099 12.18864 0.006079 -0.011717 -0.008728 6.73169 3.83752 20.53388 0.002090 0.007048 0.024616 0.82542 4.89931 12.18864 0.006079 -0.011717 -0.008728 3.15341 9.46397 18.21090 -0.003815 0.011855 -0.006210 3.73232 0.95424 14.29062 -0.001814 -0.013082 0.005900 6.75864 4.51367 18.21090 -0.003815 0.011855 -0.006210 0.12708 5.90453 14.29062 -0.001814 -0.013082 0.005900 2.00322 7.38646 18.84208 -0.006824 -0.009984 0.006390 5.35678 2.12114 12.86102 -0.010393 -0.011547 0.002818 5.60846 2.43617 18.84208 -0.006824 -0.009984 0.006390 1.75154 7.07143 12.86102 -0.010393 -0.011547 0.002818 0.99625 0.52899 16.79300 0.002247 -0.000161 0.001181 5.76020 8.54140 13.97247 0.001581 -0.005122 -0.015908 4.60148 5.47929 16.79300 0.002247 -0.000161 0.001181 2.15496 3.59111 13.97247 0.001581 -0.005122 -0.015908 1.74509 4.98199 16.23776 -0.006839 -0.012264 -0.027031 5.04513 4.55815 13.89976 0.044381 -0.006297 -0.018053 5.35032 0.03170 16.23776 -0.006839 -0.012264 -0.027031 1.43990 9.50845 13.89976 0.044381 -0.006297 -0.018053 0.57838 7.79884 15.99530 -0.008173 0.023550 0.028660 7.04233 1.88699 14.76371 -0.001785 0.006936 -0.023210 4.18362 2.84854 15.99530 -0.008173 0.023550 0.028660 3.43710 6.83728 14.76371 -0.001785 0.006936 -0.023210 1.10889 0.65400 20.74463 0.006105 0.003800 0.005100 1.05408 7.90192 22.00510 -0.016186 -0.021382 -0.000740 4.71412 5.60429 20.74463 0.006105 0.003800 0.005100 4.65931 2.95162 22.00510 -0.016186 -0.021382 -0.000740 1.59505 5.58584 20.66585 -0.002587 0.000314 0.001974 1.64734 3.03018 22.00742 0.009152 -0.010151 -0.001917 5.20029 0.63554 20.66585 -0.002587 0.000314 0.001974 5.25258 7.98047 22.00742 0.009152 -0.010151 -0.001917 3.03850 5.26904 23.14571 0.021564 -0.008007 -0.010478 3.20931 3.44551 19.42763 0.000883 -0.000267 -0.000223 6.64374 0.31875 23.14571 0.021564 -0.008007 -0.010478 6.81455 8.39581 19.42763 0.000883 -0.000267 -0.000223 1.11296 1.49254 16.73713 0.000823 -0.011683 -0.000149 6.15907 7.88639 13.30311 -0.005466 0.002665 0.005978 4.71820 6.44283 16.73713 0.000823 -0.011683 -0.000149 2.55383 2.93609 13.30311 -0.005466 0.002665 0.005978 1.81875 0.16031 17.18165 -0.012361 0.013906 -0.008143 5.20368 9.08214 13.31164 0.007789 -0.006429 0.008506 5.42399 5.11061 17.18165 -0.012361 0.013906 -0.008143 1.59844 4.13184 13.31164 0.007789 -0.006429 0.008506 1.07413 5.16779 15.51022 0.002427 -0.003686 0.006908 5.89970 5.05850 14.00522 -0.028687 -0.016600 -0.001099 4.67937 0.21749 15.51022 0.002427 -0.003686 0.006908 2.29446 0.10820 14.00522 -0.028687 -0.016600 -0.001099 1.69878 5.76896 16.80876 -0.002915 0.011036 0.008273 5.19478 3.76226 13.32295 -0.009952 0.005410 0.007489 5.30402 0.81866 16.80876 -0.002915 0.011036 0.008273 1.58954 8.71256 13.32295 -0.009952 0.005410 0.007489 1.53550 7.86693 15.79255 0.018934 -0.003037 -0.005986 6.40839 1.98661 13.96703 0.007338 -0.007769 0.014497 5.14074 2.91663 15.79255 0.018934 -0.003037 -0.005986 2.80315 6.93691 13.96703 0.007338 -0.007769 0.014497 0.28645 7.09623 15.31218 -0.010923 -0.024410 -0.017546 0.65183 2.37002 14.49006 -0.007387 -0.005647 0.001512 3.89169 2.14593 15.31218 -0.010923 -0.024410 -0.017546 4.25706 7.32031 14.49006 -0.007387 -0.005647 0.001512 0.96876 1.25317 19.94244 0.002904 -0.000167 -0.002585 0.99390 6.99961 21.59039 0.002235 0.017833 0.012322 4.57399 6.20346 19.94244 0.002904 -0.000167 -0.002585 4.59914 2.04932 21.59039 0.002235 0.017833 0.012322 1.92143 0.10677 20.54929 -0.002008 0.004650 -0.004540 1.89363 8.23091 21.57309 0.017203 0.007912 -0.004305 5.52667 5.05706 20.54929 -0.002008 0.004650 -0.004540 5.49887 3.28061 21.57309 0.017203 0.007912 -0.004305 0.77499 5.05387 20.47586 0.005596 0.002664 0.001598 0.80185 3.31932 21.56318 -0.005190 0.006369 -0.001655 4.38023 0.10358 20.47586 0.005596 0.002664 0.001598 4.40708 8.26962 21.56318 -0.005190 0.006369 -0.001655 1.76905 6.17046 19.85435 0.002210 0.005337 -0.002350 1.66413 2.07084 21.75674 -0.000602 0.012037 0.004839 5.37429 1.22017 19.85435 0.002210 0.005337 -0.002350 5.26936 7.02114 21.75674 -0.000602 0.012037 0.004839 2.52370 6.09776 23.14410 -0.011645 0.018081 0.001186 2.37460 3.17723 18.96903 -0.006731 0.002827 -0.002500 6.12894 1.14746 23.14410 -0.011645 0.018081 0.001186 5.97983 8.12753 18.96903 -0.006731 0.002827 -0.002500 6.21183 9.63249 23.79131 -0.006022 -0.004191 0.011926 0.38799 8.10281 18.90513 0.005833 -0.002078 0.000199 2.60659 4.68219 23.79131 -0.006022 -0.004191 0.011926 3.99323 3.15251 18.90513 0.005833 -0.002078 0.000199 ----------------------------------------------------------------------------------- total drift: -0.001745 0.003461 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3669587105 eV energy without entropy= -505.3669587105 energy(sigma->0) = -505.36695871 d Force =-0.2218411E-04[-0.100E-03, 0.558E-04] d Energy =-0.1846142E-04-0.372E-05 d Force = 0.9394101E+01[ 0.939E+01, 0.939E+01] d Ewald = 0.9394101E+01 0.168E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2975019E-03 (-0.3398515E-02) number of electron 319.9999997 magnetization augmentation part 24.2999019 magnetization free energy = -0.499955202069E+03 energy without entropy= -0.499955202069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.7495827E-04 (-0.8219517E-04) number of electron 319.9999997 magnetization augmentation part 24.3000735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 0.8822 free energy = -0.499955277027E+03 energy without entropy= -0.499955277027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5201029E-05 (-0.1502033E-05) number of electron 319.9999997 magnetization augmentation part 24.3000735 magnetization free energy = -0.499955271826E+03 energy without entropy= -0.499955271826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6428 2 -41.6428 3 -44.3712 4 -44.3712 5 -99.7721 6 -96.7081 7 -99.7721 8 -96.7081 9 -79.4856 10 -76.1929 11 -79.4856 12 -76.1929 13 -79.8735 14 -76.2249 15 -79.8735 16 -76.2249 17 -79.1221 18 -76.7564 19 -79.1221 20 -76.7564 21 -79.4949 22 -76.5133 23 -79.4949 24 -76.5133 25 -78.5498 26 -76.9308 27 -78.5498 28 -76.9308 29 -78.0507 30 -77.0095 31 -78.0507 32 -77.0095 33 -77.8302 34 -77.3681 35 -77.8302 36 -77.3681 37 -80.4459 38 -80.4227 39 -80.4459 40 -80.4227 41 -80.4972 42 -80.3487 43 -80.4972 44 -80.3487 45 -81.2490 46 -79.6233 47 -81.2490 48 -79.6233 49 -42.4735 50 -39.9025 51 -42.4735 52 -39.9025 53 -42.1801 54 -39.9068 55 -42.1801 56 -39.9068 57 -41.0817 58 -40.3480 59 -41.0817 60 -40.3480 61 -42.0834 62 -40.3200 63 -42.0834 64 -40.3200 65 -41.7981 66 -40.1786 67 -41.7981 68 -40.1786 69 -40.6446 70 -40.9293 71 -40.6446 72 -40.9293 73 -43.3634 74 -43.9031 75 -43.3634 76 -43.9031 77 -43.7730 78 -43.8007 79 -43.7730 80 -43.8007 81 -43.8869 82 -43.7630 83 -43.8869 84 -43.7630 85 -43.3162 86 -43.8226 87 -43.3162 88 -43.8226 89 -45.0311 90 -42.9522 91 -45.0311 92 -42.9522 93 -45.0701 94 -43.0067 95 -45.0701 96 -43.0067 E-fermi : -2.3264 XC(G=0): -4.2092 alpha+bet : -3.1374 Fermi energy: -2.3264385406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2176 2.00000 2 -28.1990 2.00000 3 -25.9668 2.00000 4 -25.9529 2.00000 5 -25.4385 2.00000 6 -25.3504 2.00000 7 -25.2395 2.00000 8 -25.1705 2.00000 9 -25.1657 2.00000 10 -25.1577 2.00000 11 -25.1463 2.00000 12 -24.9242 2.00000 13 -24.8058 2.00000 14 -24.7582 2.00000 15 -24.3442 2.00000 16 -24.3384 2.00000 17 -24.0879 2.00000 18 -24.0585 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589.21103 Hartree 84859.38311 85209.03469-79323.97450 -329.38400 73.53387 336.05108 E(xc) -1471.30899 -1470.89173 -1474.23540 -0.53244 0.15628 1.79693 Local ************************162105.49972 795.57755 -196.50100 -882.06827 n-local -841.61358 -836.33824 -859.16062 -2.75797 -2.56180 2.63629 augment 207.82051 208.54461 219.60330 0.37958 -1.44120 -2.55961 Kinetic 6079.37500 6081.11258 6264.46696 8.49515 -15.59406 -45.03278 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79690 -6.84360 -5.84479 0.15541 -0.13228 0.15122 ------------------------------------------------------------------------------------- Total 5.27446 3.85019 -1.76222 -3.61529 0.60488 0.18589 in kB 4.55293 3.32349 -1.52115 -3.12073 0.52214 0.16046 external pressure = 2.12 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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0.277E-03 0.529E-03 ----------------------------------------------------------------------------------------------- -.622E+02 -.919E+01 0.197E+03 0.227E-12 -.156E-12 -.656E-11 0.622E+02 0.920E+01 -.197E+03 -.337E-01 -.133E-01 -.510E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10376 9.66083 15.13534 -0.012221 0.001737 0.011244 3.49853 4.71053 15.13534 -0.012221 0.001737 0.011244 6.77133 9.22314 21.24698 -0.001578 0.004079 0.012147 3.16610 4.27285 21.24698 -0.001578 0.004079 0.012147 3.17273 8.27835 19.04141 -0.002083 0.002394 -0.011313 4.14233 1.24546 12.80348 -0.011291 0.027529 -0.011253 6.77796 3.32805 19.04141 -0.002083 0.002394 -0.011313 0.53710 6.19575 12.80348 -0.011291 0.027529 -0.011253 0.81221 2.53162 18.92308 0.005652 -0.003930 0.001480 6.63154 6.90561 12.17739 0.012468 -0.005098 0.003142 4.41745 7.48191 18.92308 0.005652 -0.003930 0.001480 3.02631 1.95531 12.17739 0.012468 -0.005098 0.003142 3.12627 8.78761 20.53399 0.003088 0.006269 0.016927 4.43095 -0.05083 12.18886 0.004882 -0.008658 -0.008734 6.73151 3.83731 20.53399 0.003088 0.006269 0.016927 0.82571 4.89947 12.18886 0.004882 -0.008658 -0.008734 3.15353 9.46394 18.21075 -0.003695 0.006845 -0.002643 3.73241 0.95439 14.29095 -0.000846 -0.010301 0.001544 6.75876 4.51364 18.21075 -0.003695 0.006845 -0.002643 0.12718 5.90468 14.29095 -0.000846 -0.010301 0.001544 2.00309 7.38626 18.84187 -0.003108 -0.007118 0.005866 5.35699 2.12133 12.86141 -0.008673 -0.009447 0.002069 5.60833 2.43596 18.84187 -0.003108 -0.007118 0.005866 1.75175 7.07162 12.86141 -0.008673 -0.009447 0.002069 0.99640 0.52897 16.79307 0.000587 0.000149 0.000739 5.76025 8.54157 13.97264 0.002410 -0.004856 -0.012177 4.60163 5.47927 16.79307 0.000587 0.000149 0.000739 2.15501 3.59127 13.97264 0.002410 -0.004856 -0.012177 1.74521 4.98210 16.23794 -0.004042 -0.001052 -0.014373 5.04525 4.55856 13.89970 0.036175 -0.007532 -0.015546 5.35045 0.03180 16.23794 -0.004042 -0.001052 -0.014373 1.44001 9.50885 13.89970 0.036175 -0.007532 -0.015546 0.57857 7.79918 15.99553 -0.005008 0.017676 0.021753 7.04236 1.88739 14.76401 0.002006 0.004919 -0.018762 4.18380 2.84889 15.99553 -0.005008 0.017676 0.021753 3.43712 6.83768 14.76401 0.002006 0.004919 -0.018762 1.10881 0.65397 20.74460 0.008783 -0.000091 0.005304 1.05383 7.90162 22.00483 -0.015227 -0.020226 -0.000280 4.71404 5.60426 20.74460 0.008783 -0.000091 0.005304 4.65906 2.95132 22.00483 -0.015227 -0.020226 -0.000280 1.59478 5.58576 20.66562 -0.005520 -0.003830 0.002945 1.64730 3.02994 22.00720 0.009112 -0.010571 -0.001392 5.20002 0.63547 20.66562 -0.005520 -0.003830 0.002945 5.25254 7.98023 22.00720 0.009112 -0.010571 -0.001392 3.03826 5.26870 23.14545 0.019266 -0.003912 -0.009461 3.20928 3.44539 19.42730 -0.001583 -0.001517 -0.003303 6.64350 0.31840 23.14545 0.019266 -0.003912 -0.009461 6.81451 8.39568 19.42730 -0.001583 -0.001517 -0.003303 1.11328 1.49244 16.73741 -0.000539 -0.008048 -0.001095 6.15914 7.88661 13.30342 -0.004352 0.000789 0.004325 4.71851 6.44274 16.73741 -0.000539 -0.008048 -0.001095 2.55391 2.93631 13.30342 -0.004352 0.000789 0.004325 1.81892 0.16045 17.18160 -0.009845 0.010668 -0.006727 5.20381 9.08222 13.31179 0.005817 -0.004234 0.006791 5.42416 5.11074 17.18160 -0.009845 0.010668 -0.006727 1.59857 4.13192 13.31179 0.005817 -0.004234 0.006791 1.07430 5.16799 15.51059 -0.001237 -0.003338 0.002313 5.89958 5.05892 14.00536 -0.022403 -0.015244 -0.001754 4.67953 0.21770 15.51059 -0.001237 -0.003338 0.002313 2.29435 0.10862 14.00536 -0.022403 -0.015244 -0.001754 1.69893 5.76932 16.80908 -0.002178 -0.000025 0.000321 5.19470 3.76252 13.32308 -0.007783 0.005781 0.006927 5.30417 0.81902 16.80908 -0.002178 -0.000025 0.000321 1.58946 8.71281 13.32308 -0.007783 0.005781 0.006927 1.53579 7.86706 15.79268 0.013503 -0.003341 -0.005309 6.40857 1.98691 13.96745 0.005119 -0.007319 0.010548 5.14103 2.91677 15.79268 0.013503 -0.003341 -0.005309 2.80333 6.93721 13.96745 0.005119 -0.007319 0.010548 0.28647 7.09627 15.31228 -0.008346 -0.019349 -0.012956 0.65192 2.37030 14.49048 -0.007141 -0.005170 0.000389 3.89170 2.14598 15.31228 -0.008346 -0.019349 -0.012956 4.25716 7.32059 14.49048 -0.007141 -0.005170 0.000389 0.96863 1.25291 19.94230 0.002810 0.001285 -0.003370 0.99359 6.99936 21.59015 0.002555 0.016426 0.011385 4.57386 6.20321 19.94230 0.002810 0.001285 -0.003370 4.59883 2.04907 21.59015 0.002555 0.016426 0.011385 1.92127 0.10647 20.54914 -0.003741 0.006544 -0.003289 1.89344 8.23060 21.57276 0.016246 0.007533 -0.003381 5.52650 5.05677 20.54914 -0.003741 0.006544 -0.003289 5.49868 3.28031 21.57276 0.016246 0.007533 -0.003381 0.77474 5.05358 20.47564 0.008061 0.004510 0.002593 0.80173 3.31901 21.56307 -0.005658 0.007511 -0.001902 4.37998 0.10328 20.47564 0.008061 0.004510 0.002593 4.40697 8.26931 21.56307 -0.005658 0.007511 -0.001902 1.76882 6.17020 19.85407 0.002408 0.006415 -0.003083 1.66401 2.07061 21.75652 -0.000155 0.011684 0.004777 5.37405 1.21990 19.85407 0.002408 0.006415 -0.003083 5.26924 7.02090 21.75652 -0.000155 0.011684 0.004777 2.52337 6.09749 23.14375 -0.008486 0.014845 0.001387 2.37442 3.17702 18.96865 -0.001075 0.004581 0.000713 6.12860 1.14719 23.14375 -0.008486 0.014845 0.001387 5.97966 8.12732 18.96865 -0.001075 0.004581 0.000713 6.21155 9.63229 23.79114 -0.005596 -0.004640 0.012381 0.38807 8.10285 18.90470 0.002461 -0.001326 0.002095 2.60631 4.68200 23.79114 -0.005596 -0.004640 0.012381 3.99331 3.15256 18.90470 0.002461 -0.001326 0.002095 ----------------------------------------------------------------------------------- total drift: -0.001934 -0.002519 -0.001846 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3669874931 eV energy without entropy= -505.3669874931 energy(sigma->0) = -505.36698749 d Force = 0.3222098E-04[ 0.105E-06, 0.643E-04] d Energy = 0.2878258E-04 0.344E-05 d Force =-0.6032906E+01[-0.603E+01,-0.603E+01] d Ewald =-0.6032906E+01-0.899E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5175128E-03 (-0.1092067E-01) number of electron 319.9999997 magnetization augmentation part 24.3014613 magnetization free energy = -0.499955794540E+03 energy without entropy= -0.499955794540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2228852E-03 (-0.2515465E-03) number of electron 319.9999997 magnetization augmentation part 24.3013370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 1.0267 free energy = -0.499956017425E+03 energy without entropy= -0.499956017425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1618239E-04 (-0.5591700E-05) number of electron 319.9999997 magnetization augmentation part 24.3012200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 0.9863 1.7279 free energy = -0.499956001243E+03 energy without entropy= -0.499956001243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2211811E-05 (-0.3449329E-05) number of electron 319.9999997 magnetization augmentation part 24.3012200 magnetization free energy = -0.499955999031E+03 energy without entropy= -0.499955999031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6441 2 -41.6441 3 -44.3714 4 -44.3714 5 -99.7722 6 -96.7067 7 -99.7722 8 -96.7067 9 -79.4850 10 -76.1950 11 -79.4850 12 -76.1950 13 -79.8737 14 -76.2178 15 -79.8737 16 -76.2178 17 -79.1227 18 -76.7570 19 -79.1227 20 -76.7570 21 -79.4953 22 -76.5126 23 -79.4953 24 -76.5126 25 -78.5498 26 -76.9319 27 -78.5498 28 -76.9319 29 -78.0515 30 -77.0113 31 -78.0515 32 -77.0113 33 -77.8299 34 -77.3699 35 -77.8299 36 -77.3699 37 -80.4456 38 -80.4235 39 -80.4456 40 -80.4235 41 -80.4963 42 -80.3492 43 -80.4963 44 -80.3492 45 -81.2489 46 -79.6243 47 -81.2489 48 -79.6243 49 -42.4739 50 -39.9047 51 -42.4739 52 -39.9047 53 -42.1816 54 -39.9067 55 -42.1816 56 -39.9067 57 -41.0826 58 -40.3561 59 -41.0826 60 -40.3561 61 -42.0880 62 -40.3269 63 -42.0880 64 -40.3269 65 -41.7950 66 -40.1804 67 -41.7950 68 -40.1804 69 -40.6416 70 -40.9331 71 -40.6416 72 -40.9331 73 -43.3608 74 -43.9101 75 -43.3608 76 -43.9101 77 -43.7773 78 -43.7957 79 -43.7773 80 -43.7957 81 -43.8918 82 -43.7597 83 -43.8918 84 -43.7597 85 -43.3124 86 -43.8276 87 -43.3124 88 -43.8276 89 -45.0272 90 -42.9567 91 -45.0272 92 -42.9567 93 -45.0641 94 -43.0090 95 -45.0641 96 -43.0090 E-fermi : -2.3268 XC(G=0): -4.2128 alpha+bet : -3.1374 Fermi energy: -2.3268400456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2191 2.00000 2 -28.2005 2.00000 3 -25.9632 2.00000 4 -25.9492 2.00000 5 -25.4389 2.00000 6 -25.3508 2.00000 7 -25.2399 2.00000 8 -25.1711 2.00000 9 -25.1660 2.00000 10 -25.1583 2.00000 11 -25.1469 2.00000 12 -24.9247 2.00000 13 -24.8064 2.00000 14 -24.7588 2.00000 15 -24.3463 2.00000 16 -24.3408 2.00000 17 -24.0881 2.00000 18 -24.0589 2.00000 19 -24.0429 2.00000 20 -24.0279 2.00000 21 -23.8128 2.00000 22 -23.7190 2.00000 23 -23.2722 2.00000 24 -23.2537 2.00000 25 -22.8274 2.00000 26 -22.8078 2.00000 27 -22.5067 2.00000 28 -22.4713 2.00000 29 -22.0072 2.00000 30 -21.9948 2.00000 31 -21.7725 2.00000 32 -21.7244 2.00000 33 -21.6176 2.00000 34 -21.5544 2.00000 35 -21.1195 2.00000 36 -20.9465 2.00000 37 -20.8978 2.00000 38 -20.7816 2.00000 39 -20.7416 2.00000 40 -20.6840 2.00000 41 -14.5198 2.00000 42 -14.1549 2.00000 43 -13.7784 2.00000 44 -13.7432 2.00000 45 -13.5695 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1288810 Edisp (eV): -5.41124 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 80084.80829 80518.12500-87127.70347 -475.64069 142.94745 589.39378 Hartree 84846.81732 85196.16472-79310.78777 -329.33865 73.44637 335.97245 E(xc) -1471.32804 -1470.91205 -1474.25395 -0.53348 0.15535 1.79662 Local ************************162079.10466 795.60095 -196.13115 -882.10622 n-local -841.64206 -836.40374 -859.18198 -2.76754 -2.60925 2.64449 augment 207.82705 208.54859 219.61258 0.38068 -1.44585 -2.56028 Kinetic 6079.46449 6081.23618 6264.56150 8.53859 -15.56212 -45.04734 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.79696 -6.84313 -5.84424 0.15569 -0.13256 0.15145 ------------------------------------------------------------------------------------- Total 5.38787 3.94800 -1.75402 -3.60444 0.66823 0.24495 in kB 4.65082 3.40792 -1.51408 -3.11136 0.57682 0.21144 external pressure = 2.18 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 ----------------------------------------------------------------------------------------------- 0.113E+01 -.423E+01 0.150E+03 -.474E+00 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0.350E+02 0.478E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.355E+01 0.524E+01 -.555E+01 0.644E-04 0.109E-03 -.216E-03 -.337E+02 0.185E+02 -.458E+01 0.401E+02 -.208E+02 0.373E+00 -.634E+01 0.230E+01 0.418E+01 -.339E-03 0.172E-03 0.118E-03 0.350E+02 0.478E+02 -.243E+03 -.386E+02 -.530E+02 0.248E+03 0.355E+01 0.524E+01 -.555E+01 0.644E-04 0.109E-03 -.216E-03 -.337E+02 0.185E+02 -.458E+01 0.401E+02 -.208E+02 0.373E+00 -.634E+01 0.230E+01 0.418E+01 -.339E-03 0.172E-03 0.118E-03 ----------------------------------------------------------------------------------------------- -.623E+02 -.907E+01 0.197E+03 0.426E-13 -.533E-12 0.244E-11 0.623E+02 0.908E+01 -.197E+03 -.153E-01 0.123E-01 0.338E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10334 9.66053 15.13509 -0.007046 0.000241 0.008988 3.49810 4.71024 15.13509 -0.007046 0.000241 0.008988 6.77144 9.22341 21.24750 0.000083 0.004053 0.010665 3.16621 4.27311 21.24750 0.000083 0.004053 0.010665 3.17275 8.27877 19.04166 0.000224 -0.005557 -0.008841 4.14166 1.24538 12.80314 0.017574 -0.010899 -0.016077 6.77799 3.32848 19.04166 0.000224 -0.005557 -0.008841 0.53642 6.19567 12.80314 0.017574 -0.010899 -0.016077 0.81219 2.53210 18.92304 0.007972 -0.007174 0.002799 6.63119 6.90500 12.17720 -0.006694 0.010914 -0.006762 4.41743 7.48240 18.92304 0.007972 -0.007174 0.002799 3.02596 1.95470 12.17720 -0.006694 0.010914 -0.006762 3.12664 8.78807 20.53411 0.000482 0.003340 0.021150 4.43053 -0.05125 12.18833 0.001573 0.009590 0.003171 6.73188 3.83777 20.53411 0.000482 0.003340 0.021150 0.82530 4.89904 12.18833 0.001573 0.009590 0.003171 3.15326 9.46411 18.21096 -0.003795 0.013726 -0.008385 3.73224 0.95395 14.29042 -0.001662 -0.005388 0.011003 6.75849 4.51382 18.21096 -0.003795 0.013726 -0.008385 0.12700 5.90425 14.29042 -0.001662 -0.005388 0.011003 2.00326 7.38647 18.84234 -0.006617 -0.008661 0.005945 5.35647 2.12084 12.86080 -0.005135 -0.003323 0.005394 5.60850 2.43617 18.84234 -0.006617 -0.008661 0.005945 1.75124 7.07113 12.86080 -0.005135 -0.003323 0.005394 0.99616 0.52901 16.79297 -0.007480 -0.001750 -0.003584 5.76021 8.54120 13.97214 0.004029 -0.003476 -0.005154 4.60139 5.47931 16.79297 -0.007480 -0.001750 -0.003584 2.15497 3.59090 13.97214 0.004029 -0.003476 -0.005154 1.74493 4.98190 16.23737 -0.002224 -0.014889 -0.021531 5.04571 4.55773 13.89952 0.004563 -0.003142 -0.002780 5.35016 0.03161 16.23737 -0.002224 -0.014889 -0.021531 1.44048 9.50803 13.89952 0.004563 -0.003142 -0.002780 0.57817 7.79892 15.99554 0.002778 0.010205 0.010339 7.04235 1.88680 14.76317 -0.006113 -0.000097 -0.009747 4.18340 2.84863 15.99554 0.002778 0.010205 0.010339 3.43712 6.83710 14.76317 -0.006113 -0.000097 -0.009747 1.10911 0.65402 20.74476 -0.004926 0.013848 0.000271 1.05397 7.90176 22.00528 0.005596 0.010217 0.000209 4.71434 5.60431 20.74476 -0.004926 0.013848 0.000271 4.65921 2.95146 22.00528 0.005596 0.010217 0.000209 1.59514 5.58582 20.66607 0.010555 0.011879 -0.002924 1.64753 3.03015 22.00754 -0.002000 0.010232 -0.002514 5.20037 0.63552 20.66607 0.010555 0.011879 -0.002924 5.25277 7.98045 22.00754 -0.002000 0.010232 -0.002514 3.03902 5.26921 23.14572 -0.002695 -0.004058 0.006701 3.20930 3.44558 19.42780 0.005939 0.003083 0.005820 6.64426 0.31891 23.14572 -0.002695 -0.004058 0.006701 6.81454 8.39587 19.42780 0.005939 0.003083 0.005820 1.11274 1.49246 16.73692 0.002001 -0.006882 -0.000139 6.15893 7.88625 13.30297 -0.004480 0.000749 0.002921 4.71797 6.44275 16.73692 0.002001 -0.006882 -0.000139 2.55370 2.93595 13.30297 -0.004480 0.000749 0.002921 1.81846 0.16041 17.18157 -0.004644 0.010730 -0.004836 5.20370 9.08200 13.31166 0.002988 -0.002008 0.001704 5.42369 5.11071 17.18157 -0.004644 0.010730 -0.004836 1.59846 4.13171 13.31166 0.002988 -0.002008 0.001704 1.07399 5.16759 15.51001 -0.001810 -0.002118 0.002217 5.89936 5.05793 14.00508 -0.001370 -0.003344 -0.000121 4.67923 0.21729 15.51001 -0.001810 -0.002118 0.002217 2.29413 0.10763 14.00508 -0.001370 -0.003344 -0.000121 1.69864 5.76871 16.80854 -0.003629 0.012003 0.008513 5.19469 3.76219 13.32299 -0.003747 -0.009707 -0.005160 5.30387 0.81841 16.80854 -0.003629 0.012003 0.008513 1.58945 8.71249 13.32299 -0.003747 -0.009707 -0.005160 1.53554 7.86678 15.79237 0.004841 -0.002808 -0.002364 6.40835 1.98628 13.96693 0.003205 -0.006015 0.006858 5.14078 2.91648 15.79237 0.004841 -0.002808 -0.002364 2.80312 6.93657 13.96693 0.003205 -0.006015 0.006858 0.28629 7.09585 15.31187 -0.007600 -0.013684 -0.006605 0.65163 2.36973 14.48977 0.001501 -0.000259 -0.002903 3.89153 2.14555 15.31187 -0.007600 -0.013684 -0.006605 4.25686 7.32002 14.48977 0.001501 -0.000259 -0.002903 0.96890 1.25337 19.94247 0.003277 -0.003807 0.002573 0.99416 7.00008 21.59077 -0.000457 -0.005657 0.001578 4.57413 6.20366 19.94247 0.003277 -0.003807 0.002573 4.59940 2.04979 21.59077 -0.000457 -0.005657 0.001578 1.92148 0.10709 20.54934 0.006276 -0.001221 -0.006124 1.89406 8.23126 21.57326 -0.000863 0.000456 0.003640 5.52671 5.05739 20.54934 0.006276 -0.001221 -0.006124 5.49930 3.28096 21.57326 -0.000863 0.000456 0.003640 0.77531 5.05416 20.47605 -0.005125 -0.004080 -0.001218 0.80182 3.31967 21.56322 0.004145 0.001989 0.002426 4.38055 0.10387 20.47605 -0.005125 -0.004080 -0.001218 4.40706 8.26997 21.56322 0.004145 0.001989 0.002426 1.76926 6.17077 19.85450 0.000921 0.000762 0.003768 1.66420 2.07122 21.75698 -0.000198 -0.004003 0.000606 5.37449 1.22047 19.85450 0.000921 0.000762 0.003768 5.26944 7.02152 21.75698 -0.000198 -0.004003 0.000606 2.52378 6.09821 23.14436 0.000416 0.000243 0.000048 2.37470 3.17746 18.96931 -0.012778 0.000290 -0.006733 6.12901 1.14792 23.14436 0.000416 0.000243 0.000048 5.97994 8.12776 18.96931 -0.012778 0.000290 -0.006733 6.21192 9.63254 23.79165 0.004853 0.008398 -0.003199 0.38798 8.10275 18.90547 0.007295 -0.002944 -0.001605 2.60669 4.68224 23.79165 0.004853 0.008398 -0.003199 3.99322 3.15245 18.90547 0.007295 -0.002944 -0.001605 ----------------------------------------------------------------------------------- total drift: -0.002591 0.018016 0.013029 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3672401222 eV energy without entropy= -505.3672401222 energy(sigma->0) = -505.36724012 d Force = 0.2339197E-03[ 0.408E-04, 0.427E-03] d Energy = 0.2526291E-03-0.187E-04 d Force = 0.1210367E+02[ 0.121E+02, 0.121E+02] d Ewald = 0.1210367E+02 0.730E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000253 1 .order -0.000234 -0.000427 -0.000041 (g-gl).g = 0.970E-03 g.g = 0.113E-02 gl.gl = 0.136E-02 g(Force) = 0.113E-02 g(Stress)= 0.000E+00 ortho =-0.658E-06 gamma = 0.71312 trial = 0.37845 opt step = 0.41837 (harmonic = 0.41837) maximal distance =0.00084542 next E = -505.367224 (d E = -0.00024) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5220357E-04 (-0.1245596E-03) number of electron 319.9999997 magnetization augmentation part 24.3014130 magnetization free energy = -0.499956053446E+03 energy without entropy= -0.499956053446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2554807E-05 (-0.3099583E-05) number of electron 319.9999997 magnetization augmentation part 24.3014130 magnetization free energy = -0.499956056001E+03 energy without entropy= -0.499956056001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6443 2 -41.6443 3 -44.3714 4 -44.3714 5 -99.7725 6 -96.7067 7 -99.7725 8 -96.7067 9 -79.4843 10 -76.1970 11 -79.4843 12 -76.1970 13 -79.8741 14 -76.2189 15 -79.8741 16 -76.2189 17 -79.1229 18 -76.7562 19 -79.1229 20 -76.7562 21 -79.4947 22 -76.5105 23 -79.4947 24 -76.5105 25 -78.5500 26 -76.9309 27 -78.5500 28 -76.9309 29 -78.0518 30 -77.0117 31 -78.0518 32 -77.0117 33 -77.8293 34 -77.3693 35 -77.8293 36 -77.3693 37 -80.4454 38 -80.4241 39 -80.4454 40 -80.4241 41 -80.4967 42 -80.3499 43 -80.4967 44 -80.3499 45 -81.2495 46 -79.6250 47 -81.2495 48 -79.6250 49 -42.4740 50 -39.9049 51 -42.4740 52 -39.9049 53 -42.1818 54 -39.9066 55 -42.1818 56 -39.9066 57 -41.0828 58 -40.3570 59 -41.0828 60 -40.3570 61 -42.0884 62 -40.3277 63 -42.0884 64 -40.3277 65 -41.7946 66 -40.1806 67 -41.7946 68 -40.1806 69 -40.6412 70 -40.9335 71 -40.6412 72 -40.9335 73 -43.3603 74 -43.9110 75 -43.3603 76 -43.9110 77 -43.7778 78 -43.7952 79 -43.7778 80 -43.7952 81 -43.8923 82 -43.7594 83 -43.8923 84 -43.7594 85 -43.3119 86 -43.8282 87 -43.3119 88 -43.8282 89 -45.0270 90 -42.9572 91 -45.0270 92 -42.9572 93 -45.0636 94 -43.0092 95 -45.0636 96 -43.0092 E-fermi : -2.3275 XC(G=0): -4.2124 alpha+bet : -3.1374 Fermi energy: -2.3274578027 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2193 2.00000 2 -28.2007 2.00000 3 -25.9632 2.00000 4 -25.9492 2.00000 5 -25.4391 2.00000 6 -25.3511 2.00000 7 -25.2400 2.00000 8 -25.1713 2.00000 9 -25.1662 2.00000 10 -25.1586 2.00000 11 -25.1470 2.00000 12 -24.9250 2.00000 13 -24.8066 2.00000 14 -24.7590 2.00000 15 -24.3467 2.00000 16 -24.3412 2.00000 17 -24.0879 2.00000 18 -24.0588 2.00000 19 -24.0432 2.00000 20 -24.0281 2.00000 21 -23.8131 2.00000 22 -23.7192 2.00000 23 -23.2724 2.00000 24 -23.2539 2.00000 25 -22.8276 2.00000 26 -22.8081 2.00000 27 -22.5063 2.00000 28 -22.4709 2.00000 29 -22.0071 2.00000 30 -21.9948 2.00000 31 -21.7725 2.00000 32 -21.7249 2.00000 33 -21.6181 2.00000 34 -21.5542 2.00000 35 -21.1201 2.00000 36 -20.9461 2.00000 37 -20.8973 2.00000 38 -20.7822 2.00000 39 -20.7417 2.00000 40 -20.6838 2.00000 41 -14.5198 2.00000 42 -14.1549 2.00000 43 -13.7782 2.00000 44 -13.7430 2.00000 45 -13.5696 2.00000 46 -13.4695 2.00000 47 -13.2166 2.00000 48 -12.8834 2.00000 49 -12.6571 2.00000 50 -12.6403 2.00000 51 -12.6243 2.00000 52 -12.4990 2.00000 53 -12.3549 2.00000 54 -12.3201 2.00000 55 -11.7058 2.00000 56 -11.6398 2.00000 57 -11.5627 2.00000 58 -11.4618 2.00000 59 -11.4107 2.00000 60 -11.3853 2.00000 61 -11.2915 2.00000 62 -10.9411 2.00000 63 -10.8898 2.00000 64 -10.8383 2.00000 65 -10.6863 2.00000 66 -10.6235 2.00000 67 -10.5356 2.00000 68 -10.5259 2.00000 69 -10.3308 2.00000 70 -10.3170 2.00000 71 -10.2727 2.00000 72 -10.2056 2.00000 73 -10.1117 2.00000 74 -10.0493 2.00000 75 -9.9658 2.00000 76 -9.9130 2.00000 77 -9.9024 2.00000 78 -9.7375 2.00000 79 -9.7340 2.00000 80 -9.6933 2.00000 81 -9.5808 2.00000 82 -9.4723 2.00000 83 -9.4408 2.00000 84 -9.3631 2.00000 85 -9.2896 2.00000 86 -9.0770 2.00000 87 -8.6923 2.00000 88 -8.5668 2.00000 89 -8.5478 2.00000 90 -8.4076 2.00000 91 -8.4024 2.00000 92 -8.2661 2.00000 93 -8.2569 2.00000 94 -8.1942 2.00000 95 -8.0874 2.00000 96 -8.0611 2.00000 97 -7.9894 2.00000 98 -7.9377 2.00000 99 -7.8200 2.00000 100 -7.7948 2.00000 101 -7.6942 2.00000 102 -7.6763 2.00000 103 -7.6557 2.00000 104 -7.6465 2.00000 105 -7.6445 2.00000 106 -7.6075 2.00000 107 -7.5481 2.00000 108 -7.5310 2.00000 109 -7.4602 2.00000 110 -7.4489 2.00000 111 -7.4481 2.00000 112 -7.3753 2.00000 113 -7.3155 2.00000 114 -7.2933 2.00000 115 -7.2698 2.00000 116 -7.2378 2.00000 117 -7.2213 2.00000 118 -7.0663 2.00000 119 -7.0588 2.00000 120 -6.8343 2.00000 121 -6.7399 2.00000 122 -6.7056 2.00000 123 -6.5739 2.00000 124 -6.4812 2.00000 125 -6.4231 2.00000 126 -6.2698 2.00000 127 -6.1145 2.00000 128 -5.9788 2.00000 129 -5.9631 2.00000 130 -5.8722 2.00000 131 -5.7945 2.00000 132 -5.7098 2.00000 133 -5.5554 2.00000 134 -5.4626 2.00000 135 -5.3394 2.00000 136 -5.2388 2.00000 137 -5.2003 2.00000 138 -5.1263 2.00000 139 -5.0571 2.00000 140 -4.8955 2.00000 141 -4.8606 2.00000 142 -4.7959 2.00000 143 -4.7041 2.00000 144 -4.5894 2.00000 145 -4.5564 2.00000 146 -4.4397 2.00000 147 -4.4383 2.00000 148 -4.4116 2.00000 149 -4.4045 2.00000 150 -4.3064 2.00000 151 -4.2080 2.00000 152 -4.1802 2.00000 153 -3.8580 2.00000 154 -3.7634 2.00000 155 -2.9764 2.00000 156 -2.9459 2.00000 157 -2.9246 2.00000 158 -2.8392 2.00000 159 -2.6096 2.00000 160 -2.5985 2.00000 161 -1.1142 0.00000 162 0.1806 0.00000 163 0.3606 0.00000 164 0.7912 0.00000 165 1.3818 0.00000 166 1.5179 0.00000 167 2.0307 0.00000 168 2.1216 0.00000 169 2.2538 0.00000 170 2.2611 0.00000 171 2.3677 0.00000 172 2.5235 0.00000 173 2.6561 0.00000 174 2.7663 0.00000 175 2.9031 0.00000 176 3.0095 0.00000 177 3.0913 0.00000 178 3.1303 0.00000 179 3.1780 0.00000 180 3.3119 0.00000 181 3.3502 0.00000 182 3.4015 0.00000 183 3.4549 0.00000 184 3.5811 0.00000 185 3.6257 0.00000 186 3.7904 0.00000 187 3.8379 0.00000 188 3.9026 0.00000 189 3.9343 0.00000 190 4.0232 0.00000 191 4.0274 0.00000 192 4.0950 0.00000 193 4.1754 0.00000 194 4.3125 0.00000 195 4.4270 0.00000 196 4.4320 0.00000 197 4.4811 0.00000 198 4.5914 0.00000 199 4.6643 0.00000 200 4.8451 0.00000 201 4.9338 0.00000 202 5.0561 0.00000 203 5.0721 0.00000 204 5.1289 0.00000 205 5.1381 0.00000 206 5.2760 0.00000 207 5.3393 0.00000 208 5.3492 0.00000 209 5.4224 0.00000 210 5.4850 0.00000 211 5.5525 0.00000 212 5.5603 0.00000 213 5.5845 0.00000 214 5.6601 0.00000 215 5.7248 0.00000 216 5.7939 0.00000 217 5.8812 0.00000 218 5.9030 0.00000 219 5.9375 0.00000 220 5.9865 0.00000 221 6.0176 0.00000 222 6.0466 0.00000 223 6.1284 0.00000 224 6.1391 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2123 2.00000 2 -28.2029 2.00000 3 -25.9590 2.00000 4 -25.9520 2.00000 5 -25.4229 2.00000 6 -25.3809 2.00000 7 -25.2205 2.00000 8 -25.1845 2.00000 9 -25.1646 2.00000 10 -25.1525 2.00000 11 -25.1086 2.00000 12 -24.9927 2.00000 13 -24.8002 2.00000 14 -24.7768 2.00000 15 -24.4043 2.00000 16 -24.3928 2.00000 17 -24.1404 2.00000 18 -24.1245 2.00000 19 -23.9093 2.00000 20 -23.8871 2.00000 21 -23.7936 2.00000 22 -23.7263 2.00000 23 -23.2686 2.00000 24 -23.2593 2.00000 25 -22.8233 2.00000 26 -22.8135 2.00000 27 -22.4962 2.00000 28 -22.4786 2.00000 29 -22.0327 2.00000 30 -22.0249 2.00000 31 -21.7637 2.00000 32 -21.6820 2.00000 33 -21.6310 2.00000 34 -21.5525 2.00000 35 -21.0482 2.00000 36 -20.9635 2.00000 37 -20.8844 2.00000 38 -20.8209 2.00000 39 -20.7334 2.00000 40 -20.7089 2.00000 41 -14.5110 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-.208E+02 0.374E+00 -.634E+01 0.231E+01 0.418E+01 0.945E-04 -.129E-03 -.300E-03 ----------------------------------------------------------------------------------------------- -.623E+02 -.907E+01 0.197E+03 0.995E-13 0.618E-12 0.102E-11 0.623E+02 0.904E+01 -.197E+03 -.179E-02 0.296E-01 0.635E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.10329 9.66050 15.13506 -0.006520 0.000244 0.008831 3.49806 4.71020 15.13506 -0.006520 0.000244 0.008831 6.77146 9.22344 21.24756 0.000169 0.004207 0.010514 3.16622 4.27314 21.24756 0.000169 0.004207 0.010514 3.17275 8.27882 19.04168 0.000476 -0.006669 -0.008770 4.14158 1.24537 12.80311 0.021270 -0.014308 -0.016099 6.77799 3.32852 19.04168 0.000476 -0.006669 -0.008770 0.53635 6.19566 12.80311 0.021270 -0.014308 -0.016099 0.81219 2.53216 18.92304 0.008040 -0.006182 0.002852 6.63115 6.90493 12.17718 -0.008841 0.010262 -0.007715 4.41742 7.48245 18.92304 0.008040 -0.006182 0.002852 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-0.000241 -0.005389 0.000291 5.37454 1.22053 19.85454 0.000815 0.000385 0.004624 5.26946 7.02158 21.75703 -0.000241 -0.005389 0.000291 2.52382 6.09829 23.14443 0.001486 -0.001194 0.000005 2.37473 3.17751 18.96938 -0.014054 0.000016 -0.007284 6.12906 1.14800 23.14443 0.001486 -0.001194 0.000005 5.97997 8.12781 18.96938 -0.014054 0.000016 -0.007284 6.21196 9.63256 23.79171 0.006018 0.009977 -0.004708 0.38797 8.10274 18.90555 0.007737 -0.002928 -0.001754 2.60673 4.68227 23.79171 0.006018 0.009977 -0.004708 3.99321 3.15244 18.90555 0.007737 -0.002928 -0.001754 ----------------------------------------------------------------------------------- total drift: 0.002949 0.006015 0.005344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3672470361 eV energy without entropy= -505.3672470361 energy(sigma->0) = -505.36724704 d Force = 0.4377340E-05[ 0.446E-05, 0.430E-05] d Energy = 0.6913872E-05-0.254E-05 d Force = 0.1276681E+01[ 0.128E+01, 0.128E+01] d Ewald = 0.1276682E+01-0.167E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4148930E-03 (-0.5940359E-02) number of electron 319.9999997 magnetization augmentation part 24.3007832 magnetization free energy = -0.499956468339E+03 energy without entropy= -0.499956468339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1176960E-03 (-0.1374435E-03) number of electron 319.9999997 magnetization augmentation part 24.3011752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.0449 free energy = -0.499956586035E+03 energy without entropy= -0.499956586035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1153873E-04 (-0.2589893E-05) number of electron 319.9999997 magnetization augmentation part 24.3008360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 1.0016 1.9629 free energy = -0.499956574496E+03 energy without entropy= -0.499956574496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8703864E-06 (-0.2056781E-05) number of electron 319.9999997 magnetization augmentation part 24.3008360 magnetization free energy = -0.499956573626E+03 energy without entropy= -0.499956573626E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6450 2 -41.6450 3 -44.3707 4 -44.3707 5 -99.7741 6 -96.7059 7 -99.7741 8 -96.7059 9 -79.4863 10 -76.1928 11 -79.4863 12 -76.1928 13 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0.004806 3.49770 4.71005 15.13509 -0.000675 -0.002102 0.004806 6.77152 9.22366 21.24804 0.001842 0.004420 0.008465 3.16629 4.27337 21.24804 0.001842 0.004420 0.008465 3.17278 8.27893 19.04166 0.000685 0.002529 -0.001984 4.14161 1.24506 12.80262 -0.005788 0.000744 -0.005902 6.77801 3.32863 19.04166 0.000685 0.002529 -0.001984 0.53638 6.19535 12.80262 -0.005788 0.000744 -0.005902 0.81233 2.53231 18.92307 0.003501 -0.002568 0.000893 6.63080 6.90479 12.17693 0.002584 0.003213 -0.003131 4.41756 7.48260 18.92307 0.003501 -0.002568 0.000893 3.02556 1.95449 12.17693 0.002584 0.003213 -0.003131 3.12690 8.78845 20.53460 0.000680 0.001062 0.007300 4.43026 -0.05135 12.18803 0.004049 -0.005387 -0.005111 6.73214 3.83816 20.53460 0.000680 0.001062 0.007300 0.82503 4.89894 12.18803 0.004049 -0.005387 -0.005111 3.15300 9.46450 18.21094 -0.003243 0.002520 -0.000820 3.73207 0.95355 14.29027 0.000965 -0.001610 0.005346 6.75823 4.51421 18.21094 -0.003243 0.002520 -0.000820 0.12684 5.90385 14.29027 0.000965 -0.001610 0.005346 2.00325 7.38645 18.84277 -0.002028 -0.003618 0.004242 5.35603 2.12045 12.86047 0.004040 0.001957 0.002843 5.60848 2.43616 18.84277 -0.002028 -0.003618 0.004242 1.75080 7.07074 12.86047 0.004040 0.001957 0.002843 0.99584 0.52901 16.79284 -0.012582 -0.003371 -0.005287 5.76025 8.54088 13.97171 -0.000574 0.003302 0.003373 4.60108 5.47930 16.79284 -0.012582 -0.003371 -0.005287 2.15502 3.59058 13.97171 -0.000574 0.003302 0.003373 1.74469 4.98148 16.23657 0.003677 0.007147 0.008252 5.04606 4.55712 13.89938 -0.017125 -0.005771 0.003407 5.34993 0.03118 16.23657 0.003677 0.007147 0.008252 1.44083 9.50742 13.89938 -0.017125 -0.005771 0.003407 0.57795 7.79893 15.99573 0.005250 -0.006098 -0.006887 7.04222 1.88638 14.76241 0.000391 -0.003530 0.001755 4.18319 2.84864 15.99573 0.005250 -0.006098 -0.006887 3.43699 6.83668 14.76241 0.000391 -0.003530 0.001755 1.10920 0.65433 20.74487 0.001079 0.008996 0.001928 1.05421 7.90209 22.00560 0.007486 0.011523 0.000898 4.71444 5.60463 20.74487 0.001079 0.008996 0.001928 4.65945 2.95180 22.00560 0.007486 0.011523 0.000898 1.59560 5.58610 20.66631 0.003216 0.006408 -0.000575 1.64763 3.03053 22.00772 -0.000149 0.007419 -0.000711 5.20083 0.63581 20.66631 0.003216 0.006408 -0.000575 5.25287 7.98082 22.00772 -0.000149 0.007419 -0.000711 3.03946 5.26949 23.14606 -0.006522 0.007911 0.005063 3.20944 3.44577 19.42827 -0.001068 -0.000288 0.000070 6.64470 0.31919 23.14606 -0.006522 0.007911 0.005063 6.81468 8.39607 19.42827 -0.001068 -0.000288 0.000070 1.11243 1.49234 16.73660 0.002480 -0.001459 -0.000297 6.15871 7.88603 13.30272 -0.000279 -0.005367 -0.003816 4.71766 6.44264 16.73660 0.002480 -0.001459 -0.000297 2.55347 2.93573 13.30272 -0.000279 -0.005367 -0.003816 1.81807 0.16059 17.18146 -0.000896 0.008254 -0.002926 5.20367 9.08183 13.31159 0.002520 -0.002191 0.000291 5.42331 5.11089 17.18146 -0.000896 0.008254 -0.002926 1.59844 4.13154 13.31159 0.002520 -0.002191 0.000291 1.07376 5.16728 15.50967 -0.010305 0.000560 -0.007484 5.89924 5.05724 14.00490 0.013930 0.004928 0.000862 4.67900 0.21699 15.50967 -0.010305 0.000560 -0.007484 2.29400 0.10694 14.00490 0.013930 0.004928 0.000862 1.69837 5.76856 16.80837 -0.002923 -0.010734 -0.008395 5.19462 3.76177 13.32282 -0.001705 -0.014166 -0.008997 5.30361 0.81826 16.80837 -0.002923 -0.010734 -0.008395 1.58939 8.71207 13.32282 -0.001705 -0.014166 -0.008997 1.53546 7.86654 15.79212 -0.003516 -0.001749 0.000099 6.40827 1.98575 13.96671 -0.002434 -0.003466 -0.002750 5.14069 2.91625 15.79212 -0.003516 -0.001749 0.000099 2.80303 6.93605 13.96671 -0.002434 -0.003466 -0.002750 0.28604 7.09533 15.31150 -0.003315 -0.001304 0.005295 0.65148 2.36936 14.48925 0.002556 0.000705 -0.004492 3.89127 2.14503 15.31150 -0.003315 -0.001304 0.005295 4.25672 7.31966 14.48925 0.002556 0.000705 -0.004492 0.96914 1.25359 19.94263 0.001671 -0.002119 0.000907 0.99452 7.00041 21.59118 -0.000565 -0.006459 0.000790 4.57437 6.20388 19.94263 0.001671 -0.002119 0.000907 4.59975 2.05012 21.59118 -0.000565 -0.006459 0.000790 1.92175 0.10746 20.54935 0.002393 0.000422 -0.003868 1.89442 8.23169 21.57367 -0.003244 -0.000235 0.004123 5.52699 5.05776 20.54935 0.002393 0.000422 -0.003868 5.49965 3.28139 21.57367 -0.003244 -0.000235 0.004123 0.77557 5.05446 20.47630 -0.000458 -0.001104 0.000370 0.80197 3.32013 21.56337 0.002842 0.001606 0.001653 4.38080 0.10416 20.47630 -0.000458 -0.001104 0.000370 4.40721 8.27043 21.56337 0.002842 0.001606 0.001653 1.76956 6.17114 19.85486 0.001782 0.001674 0.002268 1.66433 2.07153 21.75729 -0.000835 -0.001769 0.000650 5.37480 1.22085 19.85486 0.001782 0.001674 0.002268 5.26956 7.02182 21.75729 -0.000835 -0.001769 0.000650 2.52407 6.09867 23.14476 0.006303 -0.008421 -0.000258 2.37463 3.17775 18.96961 -0.004598 0.002909 -0.001714 6.12931 1.14837 23.14476 0.006303 -0.008421 -0.000258 5.97986 8.12805 18.96961 -0.004598 0.002909 -0.001714 6.21228 9.63288 23.79190 0.003569 0.006307 -0.000524 0.38807 8.10263 18.90593 0.005334 -0.001632 -0.000020 2.60704 4.68259 23.79190 0.003569 0.006307 -0.000524 3.99330 3.15233 18.90593 0.005334 -0.001632 -0.000020 ----------------------------------------------------------------------------------- total drift: 0.001398 0.001225 0.001444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3674491420 eV energy without entropy= -505.3674491420 energy(sigma->0) = -505.36744914 d Force = 0.1881066E-03[ 0.756E-04, 0.301E-03] d Energy = 0.2021059E-03-0.140E-04 d Force = 0.9286976E+01[ 0.929E+01, 0.929E+01] d Ewald = 0.9286976E+01-0.150E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000202 1 .order -0.000188 -0.000301 -0.000076 (g-gl).g = 0.606E-03 g.g = 0.718E-03 gl.gl = 0.113E-02 g(Force) = 0.718E-03 g(Stress)= 0.000E+00 ortho = 0.112E-03 gamma = 0.53677 trial = 0.38644 opt step = 0.51633 (harmonic = 0.51633) maximal distance =0.00064165 next E = -505.367448 (d E = -0.00020) -------------------------------------------------------------------------------------------------------- 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 0.396 0.250 0.914 2 0.267 0.396 0.250 0.914 3 0.267 0.398 0.251 0.916 4 0.267 0.398 0.251 0.916 5 1.055 1.906 0.807 3.768 6 1.056 1.906 0.804 3.766 7 1.055 1.906 0.807 3.768 8 1.056 1.906 0.804 3.766 9 1.269 2.907 0.016 4.192 10 1.278 2.889 0.019 4.186 11 1.269 2.907 0.016 4.192 12 1.278 2.889 0.019 4.186 13 1.262 2.884 0.011 4.157 14 1.278 2.888 0.019 4.185 15 1.262 2.884 0.011 4.157 16 1.278 2.888 0.019 4.185 17 1.279 2.891 0.020 4.190 18 1.261 2.888 0.011 4.161 19 1.279 2.891 0.020 4.190 20 1.261 2.888 0.011 4.161 21 1.269 2.902 0.016 4.188 22 1.266 2.903 0.015 4.185 23 1.269 2.902 0.016 4.188 24 1.266 2.903 0.015 4.185 25 1.238 2.978 0.013 4.230 26 1.237 2.969 0.011 4.217 27 1.238 2.978 0.013 4.230 28 1.237 2.969 0.011 4.217 29 1.241 2.967 0.013 4.221 30 1.229 3.001 0.011 4.241 31 1.241 2.967 0.013 4.221 32 1.229 3.001 0.011 4.241 33 1.243 2.955 0.013 4.211 34 1.236 2.968 0.011 4.215 35 1.243 2.955 0.013 4.211 36 1.236 2.968 0.011 4.215 37 1.236 2.978 0.011 4.225 38 1.241 2.962 0.013 4.215 39 1.236 2.978 0.011 4.225 40 1.241 2.962 0.013 4.215 41 1.236 2.978 0.011 4.225 42 1.238 2.971 0.012 4.222 43 1.236 2.978 0.011 4.225 44 1.238 2.971 0.012 4.222 45 1.240 2.965 0.014 4.220 46 1.228 3.005 0.011 4.244 47 1.240 2.965 0.014 4.220 48 1.228 3.005 0.011 4.244 49 0.156 0.006 0.000 0.163 50 0.139 0.006 0.000 0.145 51 0.156 0.006 0.000 0.163 52 0.139 0.006 0.000 0.145 53 0.151 0.006 0.000 0.157 54 0.138 0.006 0.000 0.145 55 0.151 0.006 0.000 0.157 56 0.138 0.006 0.000 0.145 57 0.142 0.006 0.000 0.148 58 0.144 0.006 0.000 0.151 59 0.142 0.006 0.000 0.148 60 0.144 0.006 0.000 0.151 61 0.157 0.006 0.000 0.163 62 0.144 0.006 0.000 0.150 63 0.157 0.006 0.000 0.163 64 0.144 0.006 0.000 0.150 65 0.154 0.006 0.000 0.161 66 0.136 0.006 0.000 0.143 67 0.154 0.006 0.000 0.161 68 0.136 0.006 0.000 0.143 69 0.137 0.006 0.000 0.143 70 0.148 0.006 0.000 0.154 71 0.137 0.006 0.000 0.143 72 0.148 0.006 0.000 0.154 73 0.139 0.006 0.000 0.145 74 0.147 0.006 0.000 0.154 75 0.139 0.006 0.000 0.145 76 0.147 0.006 0.000 0.154 77 0.145 0.006 0.000 0.151 78 0.145 0.006 0.000 0.152 79 0.145 0.006 0.000 0.151 80 0.145 0.006 0.000 0.152 81 0.146 0.006 0.000 0.152 82 0.146 0.006 0.000 0.152 83 0.146 0.006 0.000 0.152 84 0.146 0.006 0.000 0.152 85 0.137 0.006 0.000 0.144 86 0.148 0.006 0.000 0.154 87 0.137 0.006 0.000 0.144 88 0.148 0.006 0.000 0.154 89 0.154 0.006 0.000 0.161 90 0.145 0.006 0.000 0.152 91 0.154 0.006 0.000 0.161 92 0.145 0.006 0.000 0.152 93 0.155 0.006 0.000 0.162 94 0.146 0.006 0.000 0.152 95 0.155 0.006 0.000 0.162 96 0.146 0.006 0.000 0.152 -------------------------------------------------- tot 62.30 127.21 4.79 194.29 total amount of memory used by VASP MPI-rank0 444766. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 277299. 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): 162533.516 User time (sec): 162391.827 System time (sec): 141.695 Elapsed time (sec): 162943.870 Maximum memory used (kb): 540668. Average memory used (kb): N/A Minor page faults: 3208052 Major page faults: 0 Voluntary context switches: 13616